metabolite_name CL1 CL2 CL3 CR1 CR2 CR3 NL1 NL2 NL3 NR1 NR2 NR3 NSiL1 NSiL2 NSiL3 NSiR1 NSiR2 NSiR3 SiL1 SiL2 SiL3 SiR1 SiR2 SiR3 Accession Number Molecular Formula Molecular Weight Retention Time (min) ANOVA (Log?? Precursor Intensity) Comparison Level: Sample Biological Replicate Level: MS Sample Cluster of PE 36:4 7.914401 8.209624 8.204909 8.117631 8.238843 8.366017 8.016349 7.978158 7.92512 8.342865 8.298752 8.121657 INCHIKEY:UCFUYIHIAGCQOA-DDVYVDFVNA-N C 41H 74NO 8P 739.5 13.96 1.44E-08 Chelidonic acid 9.371557 9.350041 9.171058 9.211626 9.206173 9.137106 9.267369 9.100189 9.214049 9.354356 9.299892 9.327029 INCHIKEY:PBAYDYUZOSNJGU-UHFFFAOYSA-N C 7H 4O 6 184 0.9 1.24E-10 7S,8S-DiHOME(9Z)_RT1 8.803721 8.768909 8.699514 8.603139 8.685312 8.757941 8.667622 8.6548 8.677285 8.856287 8.768936 8.774105 INCHIKEY:WBZXABQRBWTVNN-ZDSADJCOSA-N C 18H 34O 4 314.2 7.54 2.10E-12 Hexacosanedioic acid 7.934337 7.428992 8.206433 5.428048 8.085814 8.366068 8.386202 6.023772 8.326958 8.086809 7.90871 5.221889 8.027059 7.353169 7.442817 INCHIKEY:JJWZFUFNJNGKAF-UHFFFAOYSA-N C 26H 50O 4 426.4 17.16 1.33E-10 Robinetinidol-(4alpha->8)-catechin-(6->4alpha)-robinetinidol_RT2 6.948156 6.73941 8.268019 5.753615 7.411738 7.351269 7.03836 7.249096 7.179185 7.017214 7.59593 5.232021 8.177555 8.183492 7.418767 7.201316 INCHIKEY:QZNRDKYJASOYMZ-QBCCLPOMSA-N C 45H 38O 18 866.2 7.09 0.00277931 Decamethylcyclopentasiloxane_RT3 9.852118 6.902252 8.899207 8.09008 9.715854 9.728779 9.498414 8.239867 6.377391 8.246509 8.189849 5.762972 6.436086 5.065421 9.57647 8.748425 7.352471 7.308232 7.251304 INCHIKEY:XMSXQFUHVRWGNA-UHFFFAOYSA-N C 10H 30O 5Si 5 370.1 2.42 0.16339424 Cluster of Juglone glucoside_RT2 8.132253 9.091871 10.01487 10.031 9.743512 8.897127 9.116846 8.909812 9.712517 9.730664 9.48923 8.778638 8.505746 8.386316 9.56211 9.719043 9.540665 9.029632 8.734391 8.87216 10.25547 10.18812 10.12577 INCHIKEY:AAYYJBZZHJNMEO-UHFFFAOYNA-N C 16H 16O 8 336.1 2.16 1.29E-06 Naringenin 7-(2-p-Coumaroylglucoside) 8.590967 8.785683 8.993473 7.170367 6.206612 7.386877 8.362873 8.648983 8.535959 7.508495 8.091269 7.678237 8.757093 7.862048 8.393308 6.150421 7.797039 7.843224 8.725891 8.798093 8.684856 7.505638 6.219991 INCHIKEY:GWQICLAGXZQERP-OQMWYOKPSA-N C 30H 28O 12 580.2 6.59 4.46E-04 Cluster of NCGC00180823-02!(3R,4R,5R)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid_RT3 8.480618 9.196411 8.45855 9.602973 9.34401 9.35368 8.317052 8.254152 8.369378 9.46811 9.349442 9.246564 8.3705 7.952606 9.270603 9.381944 8.764661 8.249661 8.702607 8.214911 9.756103 9.712997 9.634727 INCHIKEY:QMPHZIPNNJOWQI-GDDAOPKQSA-N C 16H 16O 8 336.1 3.26 2.45E-06 Erucamide 8.577588 8.857933 8.76643 9.008755 8.934924 8.996267 8.764679 8.676528 8.722846 8.957644 9.012367 8.899008 8.740908 8.754004 8.856845 9.010779 8.8077 8.724598 8.777338 8.741789 8.676511 8.89497 8.688333 8.736899 INCHIKEY:UAUDZVJPLUQNMU-KTKRTIGZSA-N C 22H 43NO 337.3 19.68 0.013744136 Maltulose 8.13518 7.485533 7.924831 9.108326 8.698923 8.608366 7.820107 7.020677 6.983316 8.530999 8.291928 8.627709 7.552814 5.849374 6.260129 8.584815 8.270227 8.344578 7.679906 8.296435 8.839354 8.818521 8.97884 9.039369 INCHIKEY:PLAWHUTVTLGRHT-UHFFFAOYSA-N C 24H 44O 22 684.2 1.02 8.81E-05 Cluster of 10R-HODE_RT2 9.075689 9.174019 8.920008 7.779494 8.226901 7.840127 8.921503 8.82515 9.052662 6.98578 6.787495 7.080775 9.030971 8.951962 9.037364 6.700875 7.473391 6.987373 8.954332 8.956712 8.636082 7.25735 7.384152 7.755759 INCHIKEY:XUDNDTZOWNNWHA-HLGVZOAESA-N C 18H 32O 3 296.2 9.02 5.76E-10 CITRATE_RT1 9.437225 9.366828 9.448199 8.997759 8.957965 8.844096 9.334453 9.229399 9.252092 8.691232 8.519521 8.626358 9.241804 9.351776 9.299338 8.840636 8.902167 8.844749 9.361609 9.422379 9.387655 8.787002 8.65158 8.835943 INCHIKEY:KRKNYBCHXYNGOX-UHFFFAOYSA-N C 6H 8O 7 192 0.83 7.57E-11 Cluster of Glucosan_RT1 9.904191 9.911852 9.80131 9.269335 9.0568 8.731807 9.785294 9.829391 9.788463 8.517736 8.086853 8.29888 9.831958 9.708834 9.849745 8.74963 8.726145 8.190327 9.97794 9.885254 9.903909 9.141231 9.363975 9.437017 INCHIKEY:TWNIBLMWSKIRAT-VFUOTHLCSA-N C 6H 10O 5 162.1 1.02 8.38E-09 Cluster of Leucrose_RT1 10.06456 10.11656 10.00819 10.3583 10.15046 10.11984 9.997733 10.13387 10.10138 10.07974 10.02028 10.0401 10.03766 9.942762 10.01425 10.19508 10.10622 10.13175 9.979565 10.07249 10.19837 10.26491 10.25587 10.26225 INCHIKEY:DXALOGXSFLZLLN-WTZPKTTFSA-N C 12H 22O 11 342.1 1.02 0.006745722 Cluster of Melongoside H_RT2 8.050113 7.771662 7.924124 8.457739 8.200466 8.428679 8.020603 7.861286 8.204572 8.448259 8.622656 8.309319 8.076318 7.965516 7.799723 8.493036 8.528246 8.595093 7.842888 7.743632 7.873602 8.5694 8.445428 8.579215 INCHIKEY:DAIAMOGGSOXZSO-UHFFFAOYNA-N C 45H 72O 17 884.5 9.41 2.25E-06 Cluster of Prosapogenin A_RT1 7.806592 6.775067 6.960044 8.015479 7.764694 8.580507 7.430305 7.432062 7.59879 7.893714 7.966678 8.113844 7.734637 8.180297 8.159689 8.373323 8.46975 8.506474 7.2431 7.939736 7.562615 8.059564 7.608456 8.178744 INCHIKEY:HDXIQHTUNGFJIC-FOAHKCLGSA-N C 39H 62O 12 722.4 12.37 0.003558998 1-Palmitoylglycerol 9.623869 9.80961 9.696339 9.819412 9.806101 9.833794 9.786011 9.702888 9.705969 9.829319 9.815819 9.757383 9.681688 9.715377 9.724014 9.973644 9.82259 9.882938 9.749439 9.748652 9.69977 9.912712 9.796751 9.808797 INCHIKEY:QHZLMUACJMDIAE-UHFFFAOYNA-N C 19H 38O 4 330.3 16.3 0.004600097 MG(0:0/18:0/0:0)_RT2 9.165013 9.336101 9.250929 9.535369 9.533034 9.487214 9.316593 9.255095 9.260646 9.537317 9.510748 9.413197 9.292174 9.266552 9.285666 9.600318 9.366376 9.366365 9.327383 9.352119 9.284754 9.531547 9.396817 9.392093 INCHIKEY:YQEMORVAKMFKLG-UHFFFAOYSA-N C 21H 42O 4 358.3 17.76 7.20E-04 Cluster of 2-Linoleoylglycerol_RT1 9.390661 9.694636 8.917469 8.667954 8.563064 9.28116 8.870191 9.325101 9.611547 9.162477 8.881171 8.257913 8.75206 8.864486 8.928847 9.113394 9.009561 8.719947 8.96405 9.792046 9.573584 9.425807 9.377871 9.383035 INCHIKEY:IEPGNWMPIFDNSD-HZJYTTRNSA-N C 21H 38O 4 354.3 15.65 0.09961909 Cluster of 2E-methyl-glutaconic acid 9.298182 9.188608 9.179797 8.8318 8.300435 8.056323 8.886342 9.30404 9.39245 7.875095 8.489411 7.800483 8.960113 8.810989 9.381812 8.067294 8.014992 8.630841 8.981936 9.215661 9.201577 8.349095 8.572018 8.644654 INCHIKEY:JKGHDBJDBRBRNA-DUXPYHPUSA-N C 6H 8O 4 144 0.99 1.90E-04 Cluster of 13-oxo-octadecanoic acid_RT3 8.750436 8.614024 9.121918 7.726992 7.880466 8.644789 8.668031 8.718907 8.712286 7.663645 8.207732 7.310743 8.64933 8.740952 9.112317 8.069119 7.231863 7.213382 9.050113 8.647136 8.499787 7.720027 8.221392 7.844163 INCHIKEY:XJZICDVDQHWVAA-UHFFFAOYSA-N C 18H 34O 3 298.3 11.27 5.08E-04 Beta-D-Fructose 6-phosphate 7.88681 7.637679 7.865868 8.059087 8.091882 8.008566 7.515675 7.573993 7.29008 7.669823 7.791455 7.790113 7.676805 7.24885 7.448504 7.799351 7.609864 7.854295 7.587612 7.655577 7.778033 8.359548 8.112119 8.078669 INCHIKEY:BGWGXPAPYGQALX-ARQDHWQXSA-N C 6H 13O 9P 260 0.85 4.82E-05 Cluster of (Z)-13-Oxo-9-octadecenoic acid_RT3 9.956985 10.00723 8.741132 9.431501 9.325917 9.411838 10.16286 10.15075 10.22986 7.501099 8.888863 8.889822 10.03895 10.16533 10.09248 8.918065 7.546823 9.050392 10.09065 9.991961 8.475348 9.450896 9.507127 9.268013 INCHIKEY:LDYZTLZOFONHNA-VQHVLOKHSA-N C 18H 32O 3 296.2 10.33 0.014716156 Cluster of 7E,9Z,12Z-octadecatrienoic acid_RT3 10.04585 10.29659 10.00741 9.124065 9.055109 8.958478 10.5171 10.42223 10.40246 8.810616 8.688674 8.726492 10.26885 10.45471 10.35319 8.642082 8.518916 8.675134 10.40266 10.14042 10.12938 9.063608 8.984101 8.925844 INCHIKEY:RTILLKWKMLNKLK-JSHIYTDESA-N C 18H 30O 2 278.2 10.06 5.73E-14 Cluster of 1-Amino-1-cyclobutanecarboxylic acid 9.015882 8.90174 8.851027 8.625749 8.380772 8.396368 9.171873 9.22065 9.33577 8.580904 8.584428 9.008882 9.228306 9.305676 9.261775 8.821738 8.695712 8.689669 8.951497 8.808751 8.802073 8.32627 8.306638 8.252504 INCHIKEY:FVTVMQPGKVHSEY-UHFFFAOYSA-N C 5H 9NO 2 115.1 1.09 1.66E-07 Cluster of (S)-MALATE_RT1 9.488927 9.509243 9.471929 8.759764 8.771876 8.533704 9.406977 9.304331 9.274692 8.425711 8.096963 8.32834 9.39061 9.132535 9.253613 8.228922 8.609607 8.399866 9.38942 9.379299 9.228686 8.664412 8.526124 8.648622 INCHIKEY:BJEPYKJPYRNKOW-REOHCLBHSA-N C 4H 6O 5 134 0.83 2.05E-09 LysoPC(18:1(9Z)) 8.950669 8.579882 8.509224 7.151543 8.315809 8.220909 8.224123 6.373107 7.608533 6.819811 8.314806 8.373442 8.755557 7.058172 6.862453 8.544456 8.843246 8.761583 INCHIKEY:YAMUFBLWGFFICM-PTGWMXDISA-N C 26H 52NO 7P 521.3 12.52 1.93E-07 Cluster of Glutamic acid_RT1 9.056289 8.896358 8.939466 9.089765 9.079033 9.066372 8.7811 8.789535 8.678276 9.036132 8.940643 8.942056 8.871035 8.751803 8.908477 9.007499 8.919798 9.022809 9.01862 9.125356 9.155497 9.111227 9.124543 9.133078 INCHIKEY:WHUUTDBJXJRKMK-UHFFFAOYSA-N C 5H 9NO 4 147.1 0.88 1.05E-05 Cluster of Linoleic acid_RT1 10.05078 10.09409 9.932343 9.551622 9.42465 9.546018 10.22992 10.20253 10.3096 9.003081 9.009204 8.998919 10.13279 10.25305 10.17205 9.025669 9.146955 9.176229 10.15286 10.07521 9.963017 9.562986 9.627675 9.378242 INCHIKEY:OYHQOLUKZRVURQ-HZJYTTRNSA-N C 18H 32O 2 280.2 10.28 2.25E-12 2-Keto-3-deoxyoctonic acid 8.571463 8.576236 8.493442 7.917366 8.05748 8.039824 8.389608 8.316241 8.313266 7.945627 7.968944 7.967948 8.424623 8.197395 8.440361 7.896109 7.771664 7.956895 8.534703 8.627357 8.480862 8.050949 7.999439 8.000249 INCHIKEY:NNLZBVFSCVTSLA-UHFFFAOYSA-N C 8H 14O 8 238.1 0.9 5.10E-09 Cluster of Citrulline_RT1 9.755353 10.22446 9.85388 9.463878 9.798066 9.621258 10.17513 10.40403 10.35581 9.582374 9.753125 9.666566 10.07451 10.19018 10.21239 9.836448 9.508171 9.775599 9.815154 9.542274 9.741363 9.487154 9.695873 9.47564 INCHIKEY:RHGKLRLOHDJJDR-BYPYZUCNSA-N C 6H 13N 3O 3 175.1 1.01 8.30E-05 Epicatechin_RT1 9.423196 9.820463 9.515261 8.650906 8.934236 9.030403 9.278534 9.606802 9.560977 9.635658 9.453012 9.300046 9.105207 9.144981 9.291817 9.842001 9.732388 9.750129 8.982678 8.758528 8.568223 INCHIKEY:PFTAWBLQPZVEMU-UKRRQHHQSA-N C 15H 14O 6 290.1 6.5 3.83E-08 LysoPC(16:0) 7.675529 7.36887 7.323154 8.70702 8.579203 8.749881 7.628338 7.41163 7.277629 8.5946 8.374123 8.293736 7.552224 8.030067 7.749389 8.583227 8.670797 8.656057 6.652594 7.813593 7.845868 8.754218 8.799108 8.820297 INCHIKEY:ASWBNKHCZGQVJV-HSZRJFAPSA-N C 24H 50NO 7P 495.3 12.37 8.44E-06 PC(16:0/18:2(9Z,12Z))_RT1 9.190225 9.205673 9.073217 9.162413 9.308806 9.116436 8.892696 9.129128 9.000852 9.010956 INCHIKEY:JLPULHDHAOZNQI-ZTIMHPMXSA-N C 42H 80NO 8P 757.6 16.51 1.62E-04 Cluster of Valine 8.644006 8.389614 8.35115 8.487324 8.542051 8.565432 8.438994 8.42529 8.449472 8.535922 8.63614 8.544545 8.453771 8.907835 8.737064 8.521091 8.385835 8.361351 8.428096 8.334917 8.24577 8.518 8.539371 8.44154 INCHIKEY:KZSNJWFQEVHDMF-BYPYZUCNSA-N C 5H 11NO 2 117.1 1.03 0.03939032 Myristic acid_RT1 8.372101 8.296102 8.29071 8.71526 8.474358 8.745904 8.394806 8.323044 8.356426 8.714462 8.791197 8.766891 8.311295 8.351669 8.340426 8.786512 8.716084 8.777008 8.268589 8.306196 8.301899 8.313215 8.578876 8.489285 INCHIKEY:TUNFSRHWOTWDNC-UHFFFAOYSA-N C 14H 28O 2 228.2 9.45 8.27E-07 Pentadecylic acid_RT1 8.408659 8.306937 8.255767 8.209921 8.238539 8.301838 8.159001 8.166646 8.281317 8.008032 8.019628 8.183468 8.221386 8.251765 8.348177 8.321142 8.024161 8.074866 8.278443 8.252985 8.119589 7.981109 8.165114 8.100785 INCHIKEY:WQEPLUUGTLDZJY-UHFFFAOYSA-N C 15H 30O 2 242.2 9.94 0.03705187 Epicatechin_RT2 9.625244 9.196742 9.133314 8.985412 9.087539 9.303229 9.400501 9.363331 8.967672 9.322295 9.027157 8.72 9.44346 8.867856 8.748489 9.269772 9.138103 8.975882 9.163821 8.621234 INCHIKEY:PFTAWBLQPZVEMU-UKRRQHHQSA-N C 15H 14O 6 290.1 6.59 0.7613191 Epicatechin_RT3 9.359992 9.503976 9.756415 8.528667 8.711914 8.874329 9.25543 8.876169 9.368375 8.854797 9.243357 9.008647 9.171825 9.202148 9.051611 9.374915 9.550114 9.378327 9.171716 8.735158 INCHIKEY:PFTAWBLQPZVEMU-UKRRQHHQSA-N C 15H 14O 6 290.1 6.65 0.034611467 D-Aspartic acid 8.484559 8.378246 8.484589 8.288995 8.376364 8.099387 8.492156 8.418894 8.40131 8.069023 7.879732 7.751108 8.344419 8.421749 8.474384 8.071105 8.080661 8.048174 8.457377 8.530381 8.493651 8.28754 8.292782 8.188052 INCHIKEY:CKLJMWTZIZZHCS-UWTATZPHSA-N C 4H 7NO 4 133 0.95 2.34E-06 FA 18:0_RT3 7.976014 7.743954 7.878482 8.596579 8.624475 8.628764 8.909427 8.799882 8.870508 9.193161 8.569926 8.626531 7.70454 6.851988 8.791852 8.616508 9.141222 9.244173 8.800569 7.735215 8.787312 8.582279 9.232326 9.142273 INCHIKEY:QIQXTHQIDYTFRH-UHFFFAOYSA-N C 18H 36O 2 284.3 19.97 0.02309145 Astragalin_RT1 8.011025 8.215754 8.121815 6.517649 5.944789 5.441091 8.124969 7.992189 8.177174 5.658092 5.429006 5.210375 8.349552 8.533854 8.260829 6.353853 8.248985 8.085211 8.457942 6.210145 5.497715 INCHIKEY:JPUKWEQWGBDDQB-QSOFNFLRSA-N C 21H 20O 11 448.1 4.85 3.29E-08 5-Acetyl-2-hydroxybenzoic acid_RT3 8.323451 8.206168 8.057819 8.364223 8.296916 8.042887 7.981734 8.088615 7.773279 8.58768 8.475276 8.448895 INCHIKEY:NZRDKNBIPVLNHA-UHFFFAOYSA-N C 9H 8O 4 180 3.23 4.33E-10 Fructose_RT1 10.3721 10.44426 10.2362 9.774291 9.575495 9.206855 10.27424 10.32289 10.28416 8.91624 8.685913 8.709709 10.22558 10.19695 10.31797 9.217729 9.352931 8.720932 10.4721 10.34791 10.31922 9.712369 9.821671 9.944604 INCHIKEY:BJHIKXHVCXFQLS-UYFOZJQFSA-N C 6H 12O 6 180.1 1.01 8.54E-09 Phenylalanine_RT2 9.187788 9.014667 8.147849 8.040445 7.902898 7.978977 7.948753 8.04513 8.210588 8.15014 8.427461 8.263918 INCHIKEY:COLNVLDHVKWLRT-UHFFFAOYSA-N C 9H 11NO 2 165.1 4.13 0.0363336 Dibutyl phthalate 9.954546 10.11333 9.864073 10.27924 10.07267 10.28263 10.03741 10.06353 10.00426 10.2874 10.27614 9.974546 9.96072 9.919003 9.98124 10.32754 10.01829 10.3484 10.03507 10.12196 9.938894 10.36973 10.28185 10.21714 INCHIKEY:DOIRQSBPFJWKBE-UHFFFAOYSA-N C 16H 22O 4 278.2 16.13 0.017239124 NCGC00384749-01!2-[[5-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 8.468556 8.76992 8.410696 8.324429 8.523327 8.422539 8.282549 8.540734 8.431023 8.405199 8.665169 8.449613 8.368664 8.607714 8.214713 8.270556 8.705287 8.639166 8.11702 8.520468 8.177423 8.557098 8.344989 8.480796 INCHIKEY:MLMDACHSXKCQIF-UHFFFAOYSA-N C 28H 38O 13 582.2 7.69 0.57666975 5-Acetyl-2-hydroxybenzoic acid_RT2 8.360756 8.832557 8.487043 9.278171 9.255881 8.9865 6.798657 8.306901 6.350166 9.002668 9.00157 8.808103 8.102321 6.551063 8.8391 8.998995 8.492683 8.318564 8.815325 8.20722 9.559166 9.454338 9.409565 INCHIKEY:NZRDKNBIPVLNHA-UHFFFAOYSA-N C 9H 8O 4 180 2.08 2.41E-04 Cluster of Oleic acid_RT1 9.657555 9.62477 9.543404 8.880531 8.602545 8.810678 9.549421 9.686301 9.787637 8.481453 8.350817 8.432393 9.716452 9.756793 9.715586 8.386786 8.434123 8.384569 9.793979 9.671741 9.434299 8.597254 8.484867 8.463925 INCHIKEY:ZQPPMHVWECSIRJ-KTKRTIGZSA-N C 18H 34O 2 282.3 10.87 2.43E-12 Sorbitan palmitate 6.707921 6.139418 7.085876 7.732994 7.839761 7.748387 6.726744 7.840432 7.571005 7.797324 7.122421 6.607671 6.826157 7.864801 7.767667 7.463257 6.745911 7.203809 7.051686 7.793545 7.561483 7.659261 INCHIKEY:IYFATESGLOUGBX-UHFFFAOYSA-N C 22H 42O 6 402.3 17.75 1.33E-05 NCGC00168946-02!5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 8.448303 8.324835 8.444485 5.643434 5.753273 8.518359 8.370166 8.367745 6.118826 6.212465 5.809538 8.529397 8.412223 8.511511 6.57069 6.776067 5.252005 8.391745 8.32884 8.469933 6.43149 INCHIKEY:OFKKUHQXUNAUKP-FYVHZATOSA-N C 28H 32O 15 608.2 7.18 5.22E-08 Cluster of 1-palmitoyl-2-linoleoyl-sn-glycero-3-phospho-(1'-rac-glycerol) 8.482022 8.583098 8.551025 8.041513 8.771622 8.014072 7.759315 7.493183 7.071569 8.061305 8.458733 7.919797 INCHIKEY:ATBOMIWRCZXYSZ-DLPCDOJJSA-N C 40H 75O 10P 746.5 14.95 9.58E-09 PC(18:2(9Z,12Z)/18:2(9Z,12Z))_RT3 8.875358 8.507285 8.264022 8.758756 8.727994 INCHIKEY:FVXDQWZBHIXIEJ-LNDKUQBDSA-N C 44H 80NO 8P 781.6 20.58 0.00276513 Cluster of Lysine_RT2 7.824057 8.235446 8.289626 7.631536 7.819627 7.972459 8.646658 8.51819 8.544707 8.362059 7.5357 7.545843 8.213042 8.356662 7.493532 7.652334 7.260143 INCHIKEY:KDXKERNSBIXSRK-YFKPBYRVSA-N C 6H 14N 2O 2 146.1 1.4 0.009875036 D-Asparagine_RT1 9.621339 9.724471 9.571141 10.0405 10.07142 9.960126 9.614265 9.789879 9.79682 9.824658 9.822807 9.670082 9.78398 9.735309 9.789989 9.951815 9.708022 9.863849 9.774724 9.60685 9.466692 9.903473 9.729708 9.523973 INCHIKEY:DCXYFEDJOCDNAF-UWTATZPHSA-N C 4H 8N 2O 3 132.1 1.03 0.013361386 Dioctyl phthalate_RT1 9.993549 9.951307 INCHIKEY:MQIUGAXCHLFZKX-UHFFFAOYSA-N C 24H 38O 4 390.3 15.47 0.5579662 Sucrose_RT9 8.255562 7.984878 7.893206 8.565713 9.259005 9.556229 9.34633 8.073966 9.610148 7.686439 7.972065 9.517784 INCHIKEY:CZMRCDWAGMRECN-UGDNZRGBSA-N C 12H 22O 11 342.1 20.69 6.51E-04 Phenylalanine_RT1 8.90846 9.317526 9.16527 9.242557 7.855678 9.065337 9.121223 9.146158 9.16948 9.059114 8.853247 8.186823 INCHIKEY:COLNVLDHVKWLRT-UHFFFAOYSA-N C 9H 11NO 2 165.1 3.28 2.91E-06 lysoPC 18:2 7.409991 7.412877 7.355758 9.633732 9.304395 9.25525 7.901586 7.61055 7.593313 9.012181 9.056536 8.935966 7.746225 8.125148 7.964307 9.072495 9.194745 9.516315 7.074913 7.759684 7.836551 9.416296 9.750132 9.585174 INCHIKEY:AXFAVZQXPFQIEI-IXPSVHCVNA-N C 26H 50NO 7P 519.3 11.99 5.63E-10 Dioctyl phthalate_RT3 9.939019 9.694861 10.02853 10.01072 9.89128 9.894093 9.84202 10.00431 10.01371 9.88983 9.801823 9.761992 10.01253 10.07087 10.03637 9.885201 9.806458 9.77379 10.0183 10.01963 9.943897 INCHIKEY:MQIUGAXCHLFZKX-UHFFFAOYSA-N C 24H 38O 4 390.3 20 0.7339912 Cluster of Anandamide (18:2, n-6)_RT3 8.515079 8.351084 8.465961 7.353444 7.507392 7.354895 8.732972 8.506713 8.601852 7.33234 6.825567 7.084415 8.610777 8.555548 8.512725 7.027667 6.948753 6.835049 8.570028 8.668827 8.55458 7.324349 7.332193 6.907663 INCHIKEY:KQXDGUVSAAQARU-HZJYTTRNSA-N C 20H 37NO 2 323.3 14.88 2.12E-11 Rutin 7.305893 7.210074 7.468415 7.055573 6.991518 6.290779 6.977517 6.905464 7.010571 7.143177 7.456817 7.578361 INCHIKEY:IKGXIBQEEMLURG-NVPNHPEKSA-N C 27H 30O 16 610.2 5.17 7.93E-09 Methionine sulfoxide 8.146152 7.95173 7.879911 6.65371 6.466272 6.840508 8.05657 7.943647 8.006229 6.790924 6.43823 7.002228 8.019972 7.968213 8.026695 6.7099 6.144764 6.414104 8.102768 8.019318 7.834406 6.312913 5.604445 6.027247 INCHIKEY:QEFRNWWLZKMPFJ-YGVKFDHGSA-N C 5H 11NO 3S 165 0.97 1.43E-09 Cluster of Tryptophan_RT1 7.793762 8.587706 8.55218 9.102989 9.082664 9.249478 8.749927 8.801741 8.979549 9.254573 9.414773 9.357462 8.969527 8.797968 8.799172 9.0616 9.094511 9.179701 8.744038 8.726201 8.392395 8.995538 8.923858 8.642322 INCHIKEY:QIVBCDIJIAJPQS-UHFFFAOYSA-N C 11H 12N 2O 2 204.1 5.21 3.33E-04 4-Methylumbelliferyl .beta.-D-glucopyranoside_RT2 8.059572 8.005054 7.640226 6.92388 6.479115 6.649718 7.231771 7.465209 6.580148 5.604967 8.126645 8.428161 8.133491 INCHIKEY:YUDPTGPSBJVHCN-YMILTQATSA-N C 16H 18O 8 338.1 6.27 5.68E-12 lysoPC 18:3 8.284917 7.940157 8.412231 7.556887 7.673654 7.638766 6.609144 7.586813 7.694661 8.804012 6.814709 8.028664 8.295815 8.10067 INCHIKEY:WKQNRCYKYCKESD-MNFNQZGVNA-N C 26H 48NO 7P 517.3 11.57 6.09E-08 FA 17:0 7.814795 7.838843 7.811143 7.961216 7.782077 7.981667 7.816986 7.85937 8.033125 7.776735 7.719163 7.860499 8.08203 8.050841 8.11055 7.826326 7.777637 7.786394 8.009199 7.930861 7.865334 7.896468 7.749014 7.711168 INCHIKEY:KEMQGTRYUADPNZ-UHFFFAOYSA-N C 17H 34O 2 270.3 11.02 0.00265924 NCGC00385204-01!5-hydroxy-2-[2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7,8-dimethoxychromen-4-one 8.749395 8.791565 8.727386 5.706769 8.796058 9.113447 8.747607 5.533199 8.919262 8.843646 8.763845 5.607559 5.642484 5.548876 8.729261 8.837425 8.826246 INCHIKEY:JCUIPEIMZRLNKQ-BSTKLLGTSA-N C 23H 24O 12 492.1 7.3 0 Cluster of Adenine_RT1 9.263536 9.281404 9.119436 8.571576 7.365874 9.484321 9.390352 9.358719 8.77743 8.732047 8.618294 9.269846 9.3846 9.347321 8.898952 8.743303 8.810016 9.244591 9.109068 8.931235 8.911737 9.028235 8.87373 INCHIKEY:GFFGJBXGBJISGV-UHFFFAOYSA-N C 5H 5N 5 135.1 4.21 5.59E-05 Cluster of Shikimic acid_RT1 8.682014 8.682293 8.602001 8.985509 9.009038 8.518799 8.092925 8.386612 8.18603 7.886642 7.787019 7.512946 8.304354 7.730934 8.099643 8.406693 8.298845 7.851351 8.522041 8.62794 8.627471 9.071234 9.269785 9.232239 INCHIKEY:JXOHGGNKMLTUBP-HSUXUTPPSA-N C 7H 10O 5 174.1 0.95 3.16E-06 Cluster of Lysine_RT1 8.487709 7.867742 7.960299 7.074488 7.41772 7.649435 8.074106 7.930561 7.986667 7.845836 8.044397 8.308619 8.536993 8.60452 8.362158 7.24487 6.93336 8.11014 8.324113 7.855111 8.227333 7.331184 7.413254 7.278234 INCHIKEY:KDXKERNSBIXSRK-YFKPBYRVSA-N C 6H 14N 2O 2 146.1 1.42 0.001183267 Dioctyl phthalate_RT2 9.802853 INCHIKEY:MQIUGAXCHLFZKX-UHFFFAOYSA-N C 24H 38O 4 390.3 12.61 0.46627465 ADENOSINE 9.132914 9.094113 9.211705 7.661618 8.714254 7.814666 9.158942 8.971617 8.97608 7.655348 7.726257 7.922351 9.004827 9.00201 9.753304 8.086646 7.618043 8.104493 9.327398 9.311157 9.240121 7.365609 8.748478 7.767125 INCHIKEY:OIRDTQYFTABQOQ-UHFFFAOYSA-N C 10H 13N 5O 4 267.1 4.93 9.51E-05 Cluster of Pyroglutamic acid_RT1 8.824496 8.770428 8.770455 8.786549 8.67711 8.6469 9.087977 9.034515 9.17592 8.859243 8.775244 9.017087 8.990096 9.055295 9.11187 8.853255 8.777132 8.789135 8.754944 8.781218 8.732394 8.772079 8.761196 8.672917 INCHIKEY:ODHCTXKNWHHXJC-VKHMYHEASA-N C 5H 7NO 3 129 0.97 6.60E-06 Raffinose 9.2007 9.011903 9.145428 9.265596 9.136952 9.017466 7.90737 7.749043 7.856582 9.796001 8.583849 8.588404 7.971695 7.743937 7.821237 9.979711 8.684033 8.534091 9.25502 9.215499 9.643966 9.192029 9.334907 9.389051 INCHIKEY:MUPFEKGTMRGPLJ-BQCSWRFHSA-N C 18H 32O 16 504.2 1.04 4.05E-04 Linoleic acid_RT2 8.675679 8.78182 8.755981 8.614355 8.526051 8.457677 8.843562 8.436178 8.765328 8.381687 8.145149 8.223618 8.664922 8.851365 8.833378 8.21592 8.203074 8.562884 8.807654 8.992556 8.935068 8.612539 8.577167 8.549598 INCHIKEY:OYHQOLUKZRVURQ-HZJYTTRNSA-N C 18H 32O 2 280.2 15.62 1.30E-04 Procyanidin B2_RT2 9.154929 9.782398 9.738603 8.628468 8.740609 8.89494 9.350438 9.50494 9.455636 8.892731 9.080302 8.903983 9.623262 9.200967 9.51562 7.833365 8.899154 9.071786 9.634427 9.697309 9.769753 9.231034 8.965601 7.823127 INCHIKEY:XFZJEEAOWLFHDH-NFJBMHMQSA-N C 30H 26O 12 578.1 6.38 0.012481562 Cluster of 1H-Indole-1-propanoic acid, 3-(1-naphthalenylcarbonyl)- 6.899058 7.139199 7.001115 10.08702 6.034945 6.638895 7.610388 7.673297 5.922161 8.646269 8.728065 6.718155 8.025427 6.947689 8.735819 5.417413 8.62597 7.897578 6.93755 7.413124 6.199684 9.853752 8.818488 INCHIKEY:VCRZMEAJRGIGCT-UHFFFAOYSA-N C 22H 17NO 3 343.1 1.02 0.96953183 Cluster of Procyanidin B2_RT3 8.374083 8.269594 8.394171 8.525804 8.953155 8.618926 8.483493 8.687651 8.601407 8.798246 9.030875 8.293476 8.650382 8.790609 9.15947 8.66024 8.241663 8.081294 INCHIKEY:XFZJEEAOWLFHDH-NFJBMHMQSA-N C 30H 26O 12 578.1 6.49 0.7589828 Cluster of PE(16:0/0:0) 7.757829 7.72832 7.967186 7.416785 6.234609 6.954879 7.34419 7.695661 7.712805 7.836075 7.789382 7.801371 INCHIKEY:YVYMBNSKXOXSKW-HXUWFJFHSA-N C 21H 44NO 7P 453.3 12.19 1.87E-09 N-Oleoylethanolamine_RT2 8.297735 7.917679 8.161842 6.909893 6.755165 6.424366 8.264264 8.110912 8.278751 6.341113 5.170302 8.320335 8.221147 8.249662 5.633863 5.025374 8.372614 8.438079 8.132971 5.687214 INCHIKEY:BOWVQLFMWHZBEF-KTKRTIGZSA-N C 20H 39NO 2 325.3 15.71 5.44E-09 Catechin_RT4 9.232518 8.963477 9.067803 9.200846 INCHIKEY:PFTAWBLQPZVEMU-DZGCQCFKSA-N C 15H 14O 6 290.1 6.7 0.30678377 Cluster of Phosphatidylethanolamine lyso 18:2 9.128859 8.879121 8.801608 5.762158 8.56672 8.595118 8.518833 8.589467 8.782379 9.177538 8.974566 9.328623 9.141132 INCHIKEY:DTTGTTCKWRAIFM-HDXUUTQWSA-N C 23H 44NO 7P 477.3 11.75 0 2'-O-Methyladenosine 7.812698 7.162904 7.337656 7.6389 7.457805 7.517152 7.663252 7.925539 7.804752 7.721396 7.456553 6.77074 INCHIKEY:FPUGCISOLXNPPC-IOSLPCCCSA-N C 11H 15N 5O 4 281.1 5.58 5.78E-07 Fructose_RT2 8.450823 8.412503 7.891414 7.932638 9.47405 8.708603 8.226889 9.270564 INCHIKEY:BJHIKXHVCXFQLS-UYFOZJQFSA-N C 6H 12O 6 180.1 2.61 0.677748 MLS000563045-01!_RT2 8.537928 8.465438 8.44808 8.568942 8.153952 8.467964 6.048296 8.487387 8.486979 8.598418 8.588059 8.267124 8.489229 INCHIKEY:RTATXGUCZHCSNG-BVXQCTIVSA-N C 27H 30O 15 594.2 6.64 0 trans-3,5-Dimethoxy-4-hydroxycinnamaldehyde 6.364332 6.820516 6.677077 8.074571 8.087322 8.271042 6.720639 6.584136 6.005857 8.075997 8.10701 8.057586 6.073721 6.04354 8.061632 8.221761 8.400803 6.479148 7.034017 6.977536 8.286329 8.065033 8.03262 INCHIKEY:CDICDSOGTRCHMG-ONEGZZNKSA-N C 11H 12O 4 208.1 7.8 6.49E-10 Glycerophosphocholine 6.749152 9.371718 9.347633 9.449822 6.961804 6.898383 7.361933 9.576007 9.649565 9.548781 6.356601 9.649921 9.530954 9.64255 6.30448 9.413456 9.218596 9.210327 INCHIKEY:SUHOQUVVVLNYQR-MRVPVSSYSA-N C 8H 20NO 6P 257.1 0.97 2.64E-14 Cluster of Monolinolenin (9c,12c,15c)_RT2 9.04654 9.302826 9.307472 8.54759 8.616979 8.382738 9.460398 9.248547 9.245882 8.405643 8.265912 8.121117 9.126467 9.172224 9.115376 8.188864 8.139764 8.286265 9.330396 9.372351 9.352851 8.401012 8.5079 8.447781 INCHIKEY:GGJRAQULURVTAJ-PDBXOOCHSA-N C 21H 36O 4 352.3 15.14 7.14E-11 Arginine_RT2 7.406777 5.668471 8.213975 8.13142 8.478766 7.189635 7.546234 9.718416 8.516796 8.635 7.782415 7.18715 9.825106 9.816361 8.384696 7.677806 6.604503 5.480404 INCHIKEY:ODKSFYDXXFIFQN-BYPYZUCNSA-N C 6H 14N 4O 2 174.1 2.06 5.73E-04 NCGC00180782-02!5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 8.2821 8.429251 8.237516 8.029897 7.911938 7.774317 8.081952 8.108781 8.597452 7.023685 6.829387 7.194339 8.145355 8.384638 8.288465 7.022211 7.916646 6.749953 8.435472 8.041286 8.264744 7.953744 7.185044 7.88547 INCHIKEY:MYXNWGACZJSMBT-UHFFFAOYSA-N C 21H 20O 10 432.1 5.51 2.33E-04 lauric acid 9.058084 8.283801 8.206215 9.481441 9.476524 9.503276 8.384518 8.325935 8.342774 9.490885 9.501228 9.425226 8.377344 8.281939 8.390766 9.55896 9.454873 9.521327 8.349395 8.338721 8.37347 9.460897 9.475616 9.428142 INCHIKEY:POULHZVOKOAJMA-UHFFFAOYSA-N C 12H 24O 2 200.2 8.39 1.42E-08 PC(18:2(9Z,12Z)/18:2(9Z,12Z))_RT2 8.86143 8.96071 8.757632 8.93466 8.939489 8.761839 INCHIKEY:FVXDQWZBHIXIEJ-LNDKUQBDSA-N C 44H 80NO 8P 781.6 18.78 0.00164259 Allantoic acid 7.87812 8.122886 8.030283 7.586214 8.157234 7.758001 7.81483 7.4386 7.774606 8.145496 7.892082 7.875463 INCHIKEY:NUCLJNSWZCHRKL-UHFFFAOYSA-N C 4H 8N 4O 4 176.1 0.9 2.63E-07 Decamethylcyclopentasiloxane_RT6 9.02618 9.063624 8.727296 INCHIKEY:XMSXQFUHVRWGNA-UHFFFAOYSA-N C 10H 30O 5Si 5 370.1 5.16 0.199294 8,11,14-Eicosatriynoic acid_RT1 7.032614 6.408937 6.872425 7.372624 7.499329 7.464235 6.308975 7.457588 7.439334 7.427954 6.85494 6.22303 6.585604 7.512007 7.474097 7.521377 6.269364 6.364078 6.729412 7.252215 7.380367 7.435077 INCHIKEY:QLLIWTBTVOPGCM-UHFFFAOYSA-N C 20H 28O 2 300.2 9.19 3.25E-07 Neotrehalose_RT5 5.753016 8.401247 8.097155 7.660833 8.202367 8.40328 8.73039 8.799341 8.696574 INCHIKEY:HDTRYLNUVZCQOY-BTLHAWITSA-N C 12H 22O 11 342.1 10.57 5.88E-04 PA(16:0/0:0) 8.269283 8.303358 8.307496 7.049023 6.52127 8.285954 8.199018 8.381427 5.560715 8.014268 8.181538 8.177756 8.15743 8.387485 8.305506 INCHIKEY:YNDYKPRNFWPPFU-GOSISDBHSA-N C 19H 39O 7P 410.2 9.5 3.34E-10 Cluster of Decamethylcyclopentasiloxane_RT1 10.60914 10.24629 8.958655 9.051929 8.861654 8.889957 9.222308 9.00227 9.316212 8.958275 8.904696 8.795445 8.895371 9.078926 9.174751 9.018787 9.069602 INCHIKEY:XMSXQFUHVRWGNA-UHFFFAOYSA-N C 10H 30O 5Si 5 370.1 2.82 0.090722725 2,2',4',6'-Tetramethoxychalcone 7.406533 7.247905 8.663678 INCHIKEY:WFWKPRNGXQHUGE-MDZDMXLPSA-N C 19H 20O 5 328.1 14.98 0.24644537 Lauroyl diethanolamide 8.096545 8.662174 8.147687 7.943236 7.615227 7.831638 8.466803 7.809432 8.106277 7.667795 7.871522 8.051928 7.868607 7.978822 8.112192 7.860953 8.017281 8.148502 7.916774 7.693712 7.756666 7.730738 7.661963 7.718307 INCHIKEY:AOMUHOFOVNGZAN-UHFFFAOYSA-N C 16H 33NO 3 287.2 11.81 0.03400148 Methyl 4-methoxycinnamate_RT2 7.893595 7.98979 8.180905 8.120539 8.474673 8.284248 5.741908 8.305964 8.336312 8.701238 8.183628 7.518339 7.663607 INCHIKEY:VEZIKIAGFYZTCI-VMPITWQZSA-N C 11H 12O 3 192.1 11.44 2.65E-14 1-Palmitoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) 6.100616 7.702123 7.465483 7.446651 7.156098 6.82796 7.001452 6.985566 7.175115 7.381111 6.185547 7.373788 7.610057 7.33549 INCHIKEY:BVJSKAUUFXBDOB-BPGUCPLFSA-N C 22H 45O 9P 484.3 10.29 3.53E-11 Phosphocholine_RT1 7.094961 7.16929 6.724728 9.135321 9.218159 9.165495 6.056395 6.052783 8.871201 8.992787 8.779805 5.760391 8.965954 8.830295 8.915353 5.85721 6.523375 6.647407 9.208022 9.221506 9.095901 INCHIKEY:YHHSONZFOIEMCP-UHFFFAOYSA-N C 5H 14NO 4P 183.1 0.93 2.66E-13 NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE 7.517111 7.644724 7.647393 7.910194 8.114698 8.317488 7.987668 8.058893 7.887988 8.22719 8.418896 8.3891 7.809069 7.860584 7.829134 8.080973 8.234665 8.3924 7.609634 7.542401 7.492104 8.111475 7.790074 7.318531 INCHIKEY:MXNRLFUSFKVQSK-UHFFFAOYSA-N C 9H 20N 2O 2 188.2 2.06 2.74E-04 Leu-Ile 7.307004 7.46718 7.181014 7.63639 7.490014 7.317441 6.057361 7.375168 7.390415 7.549348 5.284454 7.220265 7.219919 7.009218 INCHIKEY:AZLASBBHHSLQDB-GUBZILKMSA-N C 12H 24N 2O 3 244.2 4.96 6.24E-11 URIDINE 5'-DIPHOSPHOGALACTOSE 7.79853 7.783253 7.386979 6.676383 5.97447 6.788205 6.891723 6.627319 6.447353 7.748907 8.01825 7.876078 INCHIKEY:HSCJRCZFDFQWRP-UHFFFAOYSA-N C 15H 24N 2O 17P 2 566.1 0.85 1.58E-10 Decamethylcyclopentasiloxane_RT7 9.122921 9.292811 9.446991 INCHIKEY:XMSXQFUHVRWGNA-UHFFFAOYSA-N C 10H 30O 5Si 5 370.1 8.06 0.03552269 Linolenic acid_RT5 8.812282 8.048204 7.463384 7.496531 8.162721 7.276337 6.987159 7.079306 8.131557 8.862343 8.194022 6.856445 6.908021 7.097014 8.334739 8.401556 8.42725 7.506654 7.452803 7.310804 INCHIKEY:DTOSIQBPPRVQHS-PDBXOOCHSA-N C 18H 30O 2 278.2 15.16 0.047858126 Cluster of NCGC00169491-02!(4S)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one 8.095058 8.267802 8.019426 6.236787 6.325984 6.217708 8.173361 8.223032 8.067217 6.714916 6.66881 6.239577 8.177948 8.284341 8.278198 6.444964 6.241597 6.55137 8.323668 8.260652 8.253937 6.31094 6.326752 6.287088 INCHIKEY:SWYRVCGNMNAFEK-CLCVOTHJSA-N C 19H 30O 8 386.2 6.2 4.44E-14 Metenamine_RT2 9.57969 9.717249 9.496157 9.699264 9.678831 9.70599 9.636753 9.63196 9.610194 9.714767 9.721149 9.611938 9.59604 9.564348 9.622334 9.770727 9.658007 9.724369 9.645514 9.565395 9.540414 9.716751 9.691234 9.644473 INCHIKEY:VKYKSIONXSXAKP-UHFFFAOYSA-N C 6H 12N 4 140.1 20.63 0.048636395 Triacetin_RT1 7.459791 7.725775 7.244588 7.534537 7.745444 7.867781 7.643886 7.216722 6.978469 7.722341 7.742389 7.645272 7.473598 7.502009 7.25073 7.617524 7.491924 7.670537 7.065858 7.300891 7.376151 7.773247 7.566319 7.601574 INCHIKEY:URAYPUMNDPQOKB-UHFFFAOYSA-N C 9H 14O 6 218.1 8.72 0.030768303 NCGC00180396-02!6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one_RT2 7.983341 8.241433 8.357821 7.907531 INCHIKEY:BGPMMCPSTAYIEL-UTKQBPCESA-N C 27H 30O 14 578.2 5.06 0.062290154 Procyanidin C1_RT1 8.822312 8.907315 8.827024 7.45515 7.821731 8.84293 8.446177 8.592745 8.573502 7.801688 9.015374 8.837226 8.80267 8.345597 8.662705 7.477666 8.853338 9.035597 8.868462 8.780118 9.002374 9.20499 7.372694 5.821431 INCHIKEY:MOJZMWJRUKIQGL-CGFIDGTHSA-N C 45H 38O 18 866.2 6.44 0.3926873 Sucrose_RT4 8.34661 7.709757 INCHIKEY:CZMRCDWAGMRECN-UGDNZRGBSA-N C 12H 22O 11 342.1 7.23 0.08709951 Monolinolenin (9c,12c,15c)_RT1 8.740932 8.121188 8.175921 7.884892 7.688234 8.980034 8.570273 8.28052 8.722392 9.004733 7.615553 8.403243 8.327715 8.589748 INCHIKEY:GGJRAQULURVTAJ-PDBXOOCHSA-N C 21H 36O 4 352.3 15.1 8.20E-04 NCGC00180666-02!(2R,3S,4S,5R,6S)-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol 8.409875 8.463184 8.400842 9.117064 9.17304 9.350889 8.319447 8.511069 8.420754 9.220501 9.284655 9.081375 8.480326 8.32687 8.249849 9.141338 9.317562 9.299174 8.437618 8.486669 8.496187 9.263882 9.079186 9.131473 INCHIKEY:GGIDHIBVLYVTAU-QGPLIYBISA-N C 20H 30O 13 478.2 6.18 2.06E-10 Guanosine 7.914727 7.757926 7.956315 8.156174 7.944828 7.632231 7.8476 7.751616 7.32778 8.05127 7.891168 7.919281 INCHIKEY:NYHBQMYGNKIUIF-UUOKFMHZSA-N C 10H 13N 5O 5 283.1 3.13 5.75E-08 Decamethylcyclopentasiloxane_RT14 9.117989 9.109095 9.105636 7.744257 9.121303 9.244547 9.14457 8.938553 9.511122 9.234763 8.912598 INCHIKEY:XMSXQFUHVRWGNA-UHFFFAOYSA-N C 10H 30O 5Si 5 370.1 26.07 0.1607038 Cluster of Glutathione 8.157986 7.934634 8.054852 8.659532 8.493047 8.391113 8.00885 7.756508 7.725231 8.387597 8.284611 8.50554 7.867185 7.37694 7.37844 8.450312 8.173449 8.19062 8.029928 8.211356 8.497696 8.469321 8.557098 8.57588 INCHIKEY:RWSXRVCMGQZWBV-UHFFFAOYSA-N C 10H 17N 3O 6S 307.1 1 1.94E-05 Fructose_RT11 8.962812 9.226849 INCHIKEY:BJHIKXHVCXFQLS-UYFOZJQFSA-N C 6H 12O 6 180.1 23.12 0.5422629 Cluster of Procyanidin B2_RT4 8.218987 8.608383 8.417699 6.992857 7.330976 8.067116 8.300795 7.950131 7.229572 8.595176 8.409429 7.572091 7.077663 INCHIKEY:XFZJEEAOWLFHDH-NFJBMHMQSA-N C 30H 26O 12 578.1 7.38 0.03363122 Deoxyadenosine_RT2 7.860626 7.252298 7.816635 7.717231 7.289106 7.759413 7.773959 7.182105 7.596786 8.274491 8.064724 7.435818 INCHIKEY:OLXZPDWKRNYJJZ-RRKCRQDMSA-N C 10H 13N 5O 3 251.1 5.19 8.96E-05 Cluster of D-Tryptophan_RT2 8.805367 INCHIKEY:QIVBCDIJIAJPQS-SECBINFHSA-N C 11H 12N 2O 2 204.1 6.33 0.46627465 Arginine_RT1 9.835199 9.508926 9.855676 9.82067 10.0766 10.00311 10.06368 10.02235 9.640523 10.08494 10.05596 9.982952 10.00039 9.957262 10.08753 9.644035 9.564295 9.376385 9.765129 9.36902 9.227976 INCHIKEY:ODKSFYDXXFIFQN-BYPYZUCNSA-N C 6H 14N 4O 2 174.1 1.99 0.06473474 Cluster of Polyphyllin B 9.239414 8.914635 9.067463 8.479412 8.277967 9.050011 9.237924 9.343555 9.38188 8.316717 8.410188 8.243943 9.309491 9.362174 9.398487 8.022607 8.154592 8.51205 9.333511 9.251673 9.219512 8.318775 8.188768 8.099864 INCHIKEY:OZIHYFWYFUSXIS-XQRFCUECSA-N C 51H 82O 20 1,014.50 11.62 4.05E-07 Monoelaidin_RT1 8.544752 9.016098 8.423959 7.866567 7.836521 8.466264 8.392014 9.117517 9.084409 8.140387 8.164989 7.604744 9.073009 8.954935 9.171494 7.648118 8.151059 7.778234 8.435677 8.65797 8.459096 8.302733 7.632459 8.40378 INCHIKEY:RZRNAYUHWVFMIP-MDZDMXLPSA-N C 21H 40O 4 356.3 16.49 0.001069639 Cluster of 9-HPODE_RT3 9.108027 9.273049 8.997941 7.979328 8.245832 8.139352 9.103261 9.082926 9.298151 6.121679 6.920647 7.465292 8.917872 9.232028 8.977719 7.644895 7.899342 7.685639 9.029025 8.947196 8.830872 7.935574 7.940462 8.086577 INCHIKEY:JGUNZIWGNMQSBM-KPWHUNMNSA-N C 18H 32O 4 312.2 8.02 5.34E-08 Neotrehalose_RT7 7.943485 8.718942 INCHIKEY:HDTRYLNUVZCQOY-BTLHAWITSA-N C 12H 22O 11 342.1 13.44 0.5128184 Asperphenamate_120258 8.082505 INCHIKEY:CVULDJMCSSACEO-VMPREFPWSA-N C 32H 30N 2O 4 506.2 15.31 0.46627465 NCGC00180396-02!6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one_RT1 7.831591 8.166424 7.958299 7.75151 8.345399 8.113808 INCHIKEY:BGPMMCPSTAYIEL-UTKQBPCESA-N C 27H 30O 14 578.2 4.98 0.054275017 Dimethyl adipate_RT1 7.378224 7.650026 7.135472 7.298501 7.572903 7.753715 7.280648 6.999111 6.385113 7.486778 7.668795 7.585263 7.104594 7.142291 7.037205 7.469997 7.473516 7.634817 6.830356 7.02567 7.119576 7.493945 7.338743 7.428301 INCHIKEY:UDSFAEKRVUSQDD-UHFFFAOYSA-N C 8H 14O 4 174.1 9.91 0.0049204 PHENETHYLAMINE 10.39986 10.62323 10.29229 10.56508 10.50076 10.54682 10.4789 10.52533 10.48151 10.53012 10.56301 10.39832 10.4352 10.40906 10.46132 10.60644 10.46831 10.59348 10.51832 10.39397 10.34962 10.58955 10.56406 10.4895 INCHIKEY:BHHGXPLMPWCGHP-UHFFFAOYSA-N C 8H 11N 121.1 9.85 0.3185303 Decamethylcyclopentasiloxane_RT11 9.812917 9.084165 9.188475 8.945184 9.69087 INCHIKEY:XMSXQFUHVRWGNA-UHFFFAOYSA-N C 10H 30O 5Si 5 370.1 23.01 0.7718262 Palmitoyleicosapentaenoyl phosphatidylcholine 8.149922 8.467366 8.317924 8.330442 8.547717 8.489999 8.154786 7.934807 8.3446 8.462668 8.317169 INCHIKEY:KLTHQSWIRFFBRI-KOQZQRJKSA-N C 44H 78NO 8P 779.5 16.69 5.68E-05 Salicylic acid_RT2 8.239716 8.190615 7.996147 8.012857 7.97074 7.844326 7.764088 7.972478 8.102218 5.983132 6.041468 8.45565 8.401837 8.370204 INCHIKEY:YGSDEFSMJLZEOE-UHFFFAOYSA-N C 7H 6O 3 138 2.1 1.11E-16 Sucrose_RT6 7.81736 INCHIKEY:CZMRCDWAGMRECN-UGDNZRGBSA-N C 12H 22O 11 342.1 12.71 0.46627465 Quercetin 3,4'-dimethyl ether_RT2 8.322212 8.378941 8.173989 8.362329 8.324728 8.493667 8.534495 8.600642 8.393071 8.181236 8.40411 8.242548 INCHIKEY:ZSPZNFOLWQEVQJ-UHFFFAOYSA-N C 17H 14O 7 330.1 7.58 4.53E-09 MG(18:2(9Z,12Z)/0:0/0:0)[rac]_RT2 9.205283 9.455165 9.338586 9.232847 9.627511 9.344017 8.92801 8.897817 9.466469 9.543921 9.571411 9.336055 9.560553 9.378121 INCHIKEY:WECGLUPZRHILCT-HZJYTTRNSA-N C 21H 38O 4 354.3 15.66 0.16842598 Diethylene glycol monobutyl ether 8.355363 8.554566 8.038057 8.053018 8.176674 8.489708 8.212151 7.843327 7.739437 8.193278 8.211852 8.122085 7.995286 7.943569 7.865508 8.176614 8.234781 8.31747 7.772821 7.858812 8.064169 8.184993 8.091627 8.197223 INCHIKEY:OAYXUHPQHDHDDZ-UHFFFAOYSA-N C 8H 18O 3 162.1 7.54 0.032320376 Decamethylcyclopentasiloxane_RT13 9.749632 9.723786 8.947301 9.026314 INCHIKEY:XMSXQFUHVRWGNA-UHFFFAOYSA-N C 10H 30O 5Si 5 370.1 24.99 0.6757521 Decamethylcyclopentasiloxane_RT12 9.899488 8.931538 9.074083 INCHIKEY:XMSXQFUHVRWGNA-UHFFFAOYSA-N C 10H 30O 5Si 5 370.1 24.01 0.5723084 N-Acetylglutamic acid_RT1 7.64643 7.688757 7.778099 6.849521 6.997231 6.754655 7.905197 8.069223 7.90973 6.723687 6.911143 7.026815 7.746572 9.074574 7.787629 6.544664 6.610635 7.043426 7.713047 7.687612 7.838193 6.787213 6.545355 6.666426 INCHIKEY:RFMMMVDNIPUKGG-UHFFFAOYSA-N C 7H 11NO 5 189.1 0.91 1.70E-05 Pheophorbide a_RT3 9.203622 9.211761 9.054491 7.573445 6.85539 6.960455 9.747005 9.420074 9.71473 6.726101 5.779903 7.290721 9.167321 9.68449 9.298356 6.431198 9.482115 9.332139 9.442274 6.243176 INCHIKEY:NSFSLUUZQIAOOX-QEWKCGBTSA-N C 35H 36N 4O 5 592.3 12.13 7.97E-10 CITRATE_RT2 9.082178 INCHIKEY:KRKNYBCHXYNGOX-UHFFFAOYSA-N C 6H 8O 7 192 1.02 0.46627465 Cluster of 6-Hydroxyluteolin 6,4'-dimethyl ether 7-rutinoside 8.978904 8.867199 8.917659 6.622324 6.456616 6.30519 9.002844 8.877594 8.946609 5.933787 4.987855 5.520485 9.028571 8.973022 9.01615 8.938192 8.880045 8.914294 INCHIKEY:DEDMNYYOJUBPSV-LWNHNQRMSA-N C 29H 34O 16 638.2 7.25 1.11E-16 Tracheloside 7.861672 7.813799 7.641875 7.798336 7.560789 7.897797 7.690118 7.734403 7.688644 8.000807 8.10979 8.003075 7.713118 7.193183 7.635661 7.772955 7.991385 7.983788 7.707416 7.788064 7.533146 7.739536 7.4221 7.458647 INCHIKEY:LWYAMIUSVGPFKS-UHFFFAOYNA-N C 27H 34O 12 550.2 7.97 0.010978343 Apigenin 8-C-[xylosyl-(1->2)-galactoside] 8.66718 8.386006 8.499254 8.583848 8.529041 8.503475 8.66359 8.513028 8.561884 8.541822 8.549403 8.635468 INCHIKEY:MPUWFKYDUGBWJT-NQUGBRIRSA-N C 26H 28O 14 564.1 4.42 1.10E-09 (+/-)-N,N-Dimethyl menthyl succinamide_RT2 7.224515 6.900609 7.33231 7.094053 6.84494 7.353153 7.275027 5.608562 7.471763 7.618898 6.737156 7.0747 7.380786 7.108222 7.2161 7.292865 INCHIKEY:ZPVCSXMAYSEYLT-UHFFFAOYNA-N C 12H 24 168.2 11.77 0.014578347 Cluster of Norleucine 9.155105 8.873699 8.854304 8.437549 8.414606 8.319942 9.094072 9.001788 9.069166 8.272361 8.318261 8.479406 8.980138 9.027841 9.061589 8.583827 8.462781 8.379419 9.117946 8.966884 8.696592 8.440694 8.669407 8.568857 INCHIKEY:LRQKBLKVPFOOQJ-YFKPBYRVSA-N C 6H 13NO 2 131.1 1.04 1.50E-06 Nuatigenin 3-[rhamnosyl-(1->2)-glucoside]_RT1 7.968208 7.943141 7.958994 7.525915 7.828908 8.44062 8.40586 7.672978 8.416706 7.965945 8.046011 7.582961 7.973942 7.889863 INCHIKEY:LUZAIMOWRZWFAK-UHFFFAOYNA-N C 39H 62O 13 738.4 8.45 3.14E-04 Marmesin rutinoside 7.201587 7.660001 7.30864 8.086067 8.354487 8.436968 6.983803 7.247904 8.460995 8.333237 7.336507 7.42789 7.342817 8.511369 8.278083 8.72212 7.393525 7.030569 7.810239 8.350448 8.326495 7.753209 INCHIKEY:YRSYZKMFCFPXRA-UHFFFAOYNA-N C 26H 34O 13 554.2 6.68 0.00498729 Cluster of Ryanodine 8.282744 8.350207 8.042424 9.148689 9.010615 9.190627 8.427557 8.374775 8.245079 9.095659 9.298459 9.12627 8.380029 8.436068 8.134359 9.070898 9.219501 9.301763 8.261628 8.383884 8.343019 9.167021 8.964417 9.028347 INCHIKEY:JJSYXNQGLHBRRK-YSOSZROBSA-N C 25H 35NO 9 493.2 9.49 2.97E-09 Cluster of Hovenidulcioside B1 8.185007 7.653549 8.456114 8.026605 7.583622 8.062552 8.170957 7.752656 8.744669 8.548341 8.670556 7.133598 7.38081 8.437268 INCHIKEY:CMTXBVHDOWHMEA-UHFFFAOYNA-N C 44H 70O 16 854.5 12.42 1.39E-04 cis-4-Carboxymethylenebut-2-en-4-olide 8.167223 8.08033 8.04759 7.502913 7.871602 7.74954 8.071778 7.707675 7.885641 7.990922 8.141477 8.120938 INCHIKEY:AYFXPGXAZMFWNH-ONEGZZNKSA-N C 6H 4O 4 140 0.93 7.52E-10 (1S,2S,4R,8R)-p-Menthane-1,2,8,9-tetrol 8.316854 8.529428 8.181306 8.314902 8.286901 8.521029 8.407359 8.184262 7.733121 8.437367 8.536278 8.426405 8.104581 8.216994 8.114646 8.311411 8.390155 8.406985 7.952435 8.065482 8.238094 8.443956 8.137359 8.033211 INCHIKEY:QEFNQQRVZDFDIJ-UHFFFAOYNA-N C 10H 20O 4 204.1 10.64 0.11144972 Verbasoside 6.592152 7.577966 8.166002 8.051668 7.8668 6.680217 7.824292 6.628783 7.815847 8.157713 8.03277 7.424908 5.827623 6.485032 7.704561 7.792879 8.146791 6.065855 6.972024 7.832006 7.98661 6.944106 7.063917 INCHIKEY:DORPKYRPJIIARM-UHFFFAOYNA-N C 20H 30O 12 462.2 6.28 0.050320063 Robinetinidol-4alpha-ol 8.488319 8.90731 8.821596 7.70997 7.677465 8.077498 8.167736 8.509882 8.616101 7.764599 7.81175 7.993512 8.369633 8.20894 8.384 7.331264 7.894612 7.594412 8.639259 8.782586 8.695881 7.738178 7.437223 7.06181 INCHIKEY:OIDNVHGBTSUBEW-VHDGCEQUSA-N C 15H 14O 7 306.1 6.36 3.56E-06 Oleoside dimethyl ester_RT2 5.641442 7.825497 8.854917 8.674123 8.731799 8.028037 6.494555 6.510375 8.77324 8.690154 8.660188 7.853901 8.706005 8.791612 8.862255 7.889742 8.041074 8.776786 8.593836 8.61787 INCHIKEY:KYVUMEGNMQDSHO-YWEYNIOJNA-N C 18H 26O 11 418.1 6.09 0.005540074 Benzyl gentiobioside 5.945351 5.412257 7.718165 8.011959 7.809016 5.775509 5.944672 5.617326 7.672431 8.15465 7.831925 7.137676 7.497118 7.828206 5.606721 5.577898 7.492516 6.144457 INCHIKEY:LLEMMFPELBNINR-UHFFFAOYNA-N C 19H 28O 11 432.2 6.59 2.93E-06 Prenyl arabinosyl-(1->6)-glucoside 7.362452 7.179215 7.153887 7.213312 7.231736 7.522763 7.056345 7.25772 7.236001 6.957172 7.399195 7.278331 7.262723 7.206618 7.26345 7.157097 7.453084 7.435043 7.272515 7.376203 7.287121 7.210456 7.031977 7.148615 INCHIKEY:NYSQQJIJJJAWCE-UHFFFAOYNA-N C 16H 28O 10 380.2 5.69 0.51979893 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide 7.812092 7.977133 7.818063 7.901186 7.812361 7.90516 7.741608 7.74123 7.725287 8.073818 8.094252 8.24612 7.780882 7.702559 7.697523 8.065125 7.761399 8.027073 7.759446 7.874504 7.889657 7.827858 7.696008 7.832975 INCHIKEY:KRZPFELARLSRKT-UHFFFAOYSA-N C 18H 26O 12 434.1 4.97 6.52E-04 16E-octadecenoic acid_RT2 8.348336 8.260512 8.395186 7.936524 7.858452 7.744739 8.479947 8.211564 8.45681 7.676972 7.344971 7.534089 8.403063 8.574471 8.533313 7.600278 7.334435 7.738407 8.342682 8.581749 8.501391 7.728363 7.604256 7.712939 INCHIKEY:DPUHOWDIWWPPIP-NSCUHMNNSA-N C 18H 34O 2 282.3 16.52 2.44E-08 Matteucinol 7-O-glucoside 8.034699 8.087265 8.02539 8.347346 8.357272 8.258364 8.048185 8.194878 8.084947 8.382931 8.199341 8.130775 7.83691 7.989484 7.953528 8.372061 8.526766 8.545787 8.084319 8.302254 8.136271 8.381694 8.414426 8.516922 INCHIKEY:HPXOUFFMSLZOLE-UJHARDEVSA-N C 24H 28O 10 476.2 5.69 7.43E-06 Cluster of PI(18:0/16:2(9Z,12Z)) 8.139409 8.118182 8.155727 8.222732 8.20588 8.180743 7.882006 7.756656 7.730657 5.254641 5.952848 8.121552 8.05839 7.951027 INCHIKEY:YWDSWFNICPHDCI-NYQWBNQISA-N C 43H 79O 13P 834.5 14.12 9.88E-15 FA 18:0_RT2 6.496652 7.71744 8.009271 7.891971 8.025105 8.058167 8.076487 7.758842 7.838682 INCHIKEY:QIQXTHQIDYTFRH-UHFFFAOYSA-N C 18H 36O 2 284.3 11.41 0.014728616 Rubratoxin A 7.656832 7.697937 7.412772 7.793794 7.574363 7.857282 7.645883 7.550294 7.482725 7.954736 7.963545 7.965097 7.625594 6.560857 7.358763 7.369598 7.78678 7.59926 7.489462 7.424128 7.230061 7.812202 7.093898 7.444318 INCHIKEY:XOEFANNJIKAWGX-UHFFFAOYSA-N C 26H 32O 11 520.2 8.03 0.071309984 Melongoside F_RT2 7.816697 8.063141 8.051787 8.177207 8.152714 8.141403 7.770056 8.130384 8.19233 8.0797 7.899521 8.307589 8.237153 8.131567 8.218741 8.244798 8.158725 8.150339 8.107056 8.300991 INCHIKEY:SOSXYUIKBSZONB-UHFFFAOYSA-N C 39H 62O 13 738.4 9.14 0.4045828 Cluster of 12,13-DiHODE_RT4 8.437373 8.260323 8.388543 7.612465 7.628294 7.602111 8.324919 8.274555 8.292089 7.023917 7.003788 7.170422 8.291641 8.430372 8.198938 7.161107 7.207163 7.269318 8.228753 8.162642 7.880179 7.596406 7.662963 7.474153 INCHIKEY:RGRKFKRAFZJQMS-OOHFSOINSA-N C 18H 32O 4 312.2 10.33 2.26E-11 Quercetin 3-methyl ether 7-rhamnoside-3'-xyloside_RT1 9.164564 9.132731 9.099053 7.986788 8.073263 7.785533 9.257855 9.129081 9.151603 7.635872 7.65061 7.759814 9.270144 9.16341 9.258904 7.461534 8.00717 7.982539 9.252872 9.197159 9.245545 7.859044 5.617036 5.88089 INCHIKEY:CIAVRKZNFRMUNY-KSRGDVLXSA-N C 27H 30O 15 594.2 4.18 5.06E-06 2,3-Methyleneglutaric acid_RT2 8.28694 8.210807 8.025092 8.025916 7.983892 7.848815 8.311073 7.982885 7.585213 6.008335 6.009501 8.467321 8.401638 8.386377 INCHIKEY:YNNMOGWGBFSMGB-UHFFFAOYSA-N C 7H 8O 4 156 2.1 1.92E-14 Cluster of Subaphylline 8.971251 8.717045 8.633932 7.430438 9.139822 9.231147 9.230072 6.884809 8.40071 9.12436 8.738228 8.5626 6.60214 9.607565 8.905625 8.802339 INCHIKEY:SFUVCMKSYKHYLD-ALCCZGGFSA-N C 14H 20N 2O 3 264.1 10.81 4.11E-06 Trigofoenoside A 7.155255 7.154266 6.861954 8.355145 8.247756 8.176591 6.804495 6.898697 6.914218 8.242024 8.466623 8.368711 6.966464 7.155836 6.858512 8.239152 8.291613 8.528393 6.426866 7.260551 6.755162 8.420197 8.239182 8.404287 INCHIKEY:KNZSXKKCTOYLSV-UHFFFAOYSA-N C 45H 74O 18 902.5 8.49 1.61E-09 1-(sn-Glycero-3-phospho)-1D-myo-inositol _RT1 7.377192 7.33634 7.37497 7.844036 8.496561 8.098859 7.642218 7.603453 7.560071 8.625517 8.372403 8.472111 7.549843 7.48911 7.604153 8.398676 8.198419 8.39288 6.990213 7.414793 7.489451 7.936845 8.515376 7.903729 INCHIKEY:BMVUIWJCUQSHLZ-UJGXJMNGSA-N C 9H 19O 11P 334.1 0.88 5.22E-06 1-Isopropyl citrate_RT1 7.52534 7.505264 7.509334 6.764165 6.732271 6.165458 7.469594 7.362228 7.337387 5.612833 6.227456 6.813093 7.341594 7.172315 7.273171 5.601532 6.74626 5.941931 7.66546 7.558839 7.666622 7.30338 7.345589 7.268231 INCHIKEY:SKHXHUZZFVMERR-UHFFFAOYNA-N C 9H 14O 7 234.1 0.92 5.48E-05 Fistuloside B 7.102349 8.061943 7.291684 7.536507 7.182651 8.187746 5.828159 5.37199 7.655313 7.73235 INCHIKEY:HCWNBMHHBWNUPV-UHFFFAOYNA-N C 45H 72O 18 900.5 8.37 0.001613344 methyl 10,12,13,16-bisepidioxy-9-hydroperoxy-14-octadecenoate_RT1 8.541079 8.433022 8.422732 8.54513 8.336106 8.345235 8.497022 8.236779 8.377888 8.623792 8.635999 8.673532 INCHIKEY:LWTWZXHNYOALAJ-UHFFFAOYSA-N C 19H 32O 8 388.2 6.32 2.97E-10 Diisopropyl disulfide_RT1 8.113894 7.952051 8.017698 6.645553 6.197153 5.730391 7.723891 7.811121 7.71363 5.802074 5.442071 5.221087 7.984928 7.896301 7.905156 6.33036 5.824969 5.558218 7.957743 8.006348 7.871489 6.554198 7.085713 7.152933 INCHIKEY:LZAZXBXPKRULLB-UHFFFAOYSA-N C 6H 14S 2 150.1 1.02 2.40E-09 Isoferulic acid 3-O-glucuronide_RT2 7.580154 7.943979 7.411659 6.844552 8.063423 7.703038 7.908491 7.820398 7.843209 7.919128 7.692929 INCHIKEY:SHJZLGVIOYFHCB-CZAMIVPPNA-N C 16H 18O 10 370.1 1.01 4.22E-04 hexadecyl hexanoate 6.630136 7.264887 7.349838 7.628945 7.03309 7.277371 6.892606 6.795976 6.523938 7.348087 7.333199 7.241494 INCHIKEY:SDPBXXCJVDQPIQ-UHFFFAOYSA-N C 22H 44O 2 340.3 14.47 4.95E-07 Naringenin 5,7-dimethyl ether 5.364135 7.203462 6.429702 7.148601 6.990866 7.216052 INCHIKEY:REBBZOCNEVVAPX-UHFFFAOYSA-N C 17H 16O 5 300.1 9.19 0.12852801 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid_RT1 8.178294 8.140356 8.009329 7.2079 6.973149 7.488091 8.225941 8.19945 7.300673 7.521769 7.248251 8.086167 7.211686 7.415815 7.577087 7.954888 7.987052 7.512703 6.56235 6.174963 5.88796 INCHIKEY:JDBYFCLHVYVXCX-UHFFFAOYNA-N C 11H 14O 5 226.1 4.81 0.10376921 2-Phenylpropionaldehyde dimethyl acetal_RT7 8.585773 8.826727 9.025319 8.740156 INCHIKEY:UFOUDYPOSJJEDJ-UHFFFAOYNA-N C 11H 16O 2 180.1 20.21 0.73081714 Cluster of Demissine_RT2 9.322655 9.095244 9.137205 8.947539 8.768977 9.467918 9.414473 9.383683 9.471889 8.754911 8.85374 8.734156 9.411954 9.509132 9.548302 8.762373 8.746395 9.155025 9.380191 9.377499 9.287773 8.836012 8.602654 8.700268 INCHIKEY:KWRYHKRVKRBBBU-UHFFFAOYNA-N C 50H 83NO 20 1,017.60 11.71 1.20E-04 5,9-octadecadiynoic acid_RT1 8.959914 9.141332 9.006929 7.49086 8.039726 7.883029 9.148225 9.121736 9.25146 6.017622 5.789951 9.176157 9.246544 9.250402 6.625122 5.666269 9.144121 8.678229 8.856188 6.590822 6.712249 6.397257 INCHIKEY:HWCVHTFNKLJJOX-UHFFFAOYSA-N C 18H 28O 2 276.2 8.64 3.97E-11 Gingerglycolipid A_RT1 8.792429 8.864272 8.906268 7.893346 7.606215 7.747115 8.727269 8.760262 8.777098 7.196959 7.183027 7.421776 8.807962 8.496023 8.673288 7.068621 5.812872 7.521119 8.855886 9.053479 9.1617 7.617356 7.587918 7.358249 INCHIKEY:MPSGDHOYFIUPSO-PDBXOOCHNA-N C 33H 56O 14 676.4 11.43 1.15E-06 Cluster of Linalool oxide D 3-[apiosyl-(1->6)-glucoside] 7.635772 7.987329 7.593739 8.224164 8.382814 8.784885 7.711597 7.746532 7.715999 8.388804 8.668371 8.567046 7.481902 7.642043 7.728461 8.332234 8.196388 8.74897 7.588527 7.375197 7.650136 8.267574 8.092235 8.120287 INCHIKEY:AINNVCLTLJOODL-UHFFFAOYNA-N C 21H 36O 11 464.2 6.7 6.30E-06 Cluster of Polyethylene, oxidized_RT3 6.079215 8.286493 8.313406 9.601932 9.381187 9.357118 9.359222 8.426374 9.510218 9.55543 9.562763 8.378488 8.295836 9.343094 9.315069 8.25365 8.256345 8.262793 INCHIKEY:AZUZXOSWBOBCJY-UHFFFAOYNA-N C 12H 20O 5 244.1 20.57 2.45E-04 (1R*,2R*,4R*,8S*)-p-Menthane-1,2,8,9-tetrol 9-glucoside_RT1 5.951818 6.763002 6.123159 6.45294 7.1854 7.943851 5.95198 5.650607 7.559514 7.942614 8.033346 7.277009 7.284614 7.924673 5.942509 7.223789 5.942037 INCHIKEY:OUUOFMUQJUUKQQ-UHFFFAOYNA-N C 16H 30O 9 366.2 5.29 5.80E-05 Cluster of 2-Dodecylbenzenesulfonic acid 8.503881 8.645187 8.485051 8.630446 8.611668 8.578121 8.534464 8.353835 8.49272 8.427106 8.538619 8.571004 8.357126 8.362297 8.472449 8.599342 8.596139 8.636772 8.310627 8.328771 8.291975 8.525466 8.521702 8.478705 INCHIKEY:WBIQQQGBSDOWNP-UHFFFAOYSA-N C 18H 30O 3S 326.2 10.15 1.78E-04 Hoduloside VIII 7.593503 7.553432 7.280517 8.660317 8.666298 8.58192 7.278737 7.338747 7.237614 8.533816 8.811856 8.672032 7.496316 7.50759 7.295824 8.518896 8.584653 8.750196 7.23784 7.679639 7.537879 8.764569 8.587324 8.66466 INCHIKEY:RDSYZBZVCGNHLV-MDWZMJQENA-N C 46H 76O 18 916.5 9.27 5.06E-11 Rhodinyl isovalerate 8.12057 8.008518 7.999517 6.868505 7.041088 7.076383 8.021402 7.94425 7.971925 5.932344 6.410016 6.409296 7.997364 7.931287 8.122007 5.623302 5.473419 5.981258 8.053131 7.974112 7.968047 6.541929 6.987778 6.828771 INCHIKEY:OZAWINZSOFVOBJ-UHFFFAOYSA-N C 15H 28O 2 240.2 9.49 1.05E-11 Cluster of SQDG 34:3 8.179744 8.079179 8.221033 7.030406 6.874359 6.835591 8.054065 8.001792 8.277705 6.60554 6.478156 6.915604 8.153916 7.673438 8.2153 5.341874 8.304743 8.359727 8.271147 6.442081 5.900145 5.906209 INCHIKEY:LNRVRCHULFFBFY-IBGNPXJHSA-N C 43H 76O 12S 816.5 13.97 3.16E-12 Cluster of LPA(0:0/18:2(9Z,12Z)) 8.25256 8.29992 8.347953 8.007361 7.796275 8.030129 8.309034 8.337695 8.37563 7.655557 7.817241 7.83253 8.063282 8.112962 8.122272 7.564846 7.619316 8.023505 8.18649 8.345821 8.409451 7.699394 7.780901 7.679051 INCHIKEY:PALVOIADDFXQGT-KKFOGOCZSA-N C 21H 39O 7P 434.2 9.36 3.83E-06 Benzyl O-[arabinofuranosyl-(1->6)-glucoside]_RT2 8.730988 9.010363 8.523851 8.919665 8.895989 8.900121 8.002739 8.704059 9.222918 8.854343 8.210176 8.507228 8.303658 8.792433 8.914896 8.171371 8.18538 8.762152 8.166634 8.392427 INCHIKEY:VLAZYPZGDJXPDY-UHFFFAOYNA-N C 18H 26O 10 402.2 6.4 5.03E-04 TR-Saponin A 8.124034 7.975818 8.029972 7.892707 7.77405 8.477114 8.24197 8.138541 8.21617 8.022666 7.933996 7.902556 8.256181 8.28292 8.318604 7.984766 8.037822 8.221937 8.150038 8.204336 8.178071 8.043295 7.480994 7.69607 INCHIKEY:VXQCKKNUNHNYPF-KBZHBASMNA-N C 52H 78O 20 1,022.50 11.79 0.047180615 Phenylethyl primeveroside 7.929117 7.903611 8.10949 8.038718 8.280687 8.201998 8.049144 8.078857 7.962642 8.088286 8.102972 8.069228 7.868905 7.883029 7.948792 8.223433 7.939626 8.04029 7.963428 8.087474 8.053846 8.169633 8.020545 8.099327 INCHIKEY:ZRGXCWYRIBRSQA-UHFFFAOYNA-N C 19H 28O 10 416.2 6.2 0.06008184 Thymidine glycol 7.550791 7.172632 7.414163 5.330505 6.740568 7.628623 7.641104 7.669607 7.522529 7.561549 7.608455 7.420498 9.063473 7.281939 6.651911 6.820796 INCHIKEY:RKEITGVZZHXKON-ZSHDHZJENA-N C 10H 16N 2O 7 276.1 0.86 2.05E-05 10-oxo-nonadecanoic acid 8.19088 8.291212 8.344341 8.381638 8.42278 8.444641 8.372726 8.213537 8.285862 8.462168 8.428669 8.444453 8.263455 8.307848 8.305902 8.615429 8.455194 8.523942 8.316779 8.368428 8.337981 8.492247 8.383461 8.401646 INCHIKEY:PEBIXVCZWGYSTN-UHFFFAOYSA-N C 19H 36O 3 312.3 16.3 2.89E-04 3-Anisaldehyde_RT1 7.652182 7.662315 7.398094 7.372451 7.432082 7.252317 7.199442 7.380558 7.013951 7.932906 7.875659 7.853834 INCHIKEY:WMPDAIZRQDCGFH-UHFFFAOYSA-N C 8H 8O 2 136.1 2.11 3.40E-11 8E-Tetradecenyl acetate 8.84601 8.778023 8.695101 7.865792 7.957393 7.855115 9.015085 8.989104 8.957323 7.64437 7.747764 7.695355 8.873523 9.069279 9.037957 7.600532 7.512057 7.590004 8.841242 8.885384 8.732613 7.693828 7.821484 7.692304 INCHIKEY:VZGHIFSDFDWSOD-BQYQJAHWSA-N C 16H 30O 2 254.2 9.97 3.00E-15 7(14)-Isodaucen-10-one_RT7 5.807528 8.630592 8.675842 8.687701 8.654519 8.585233 8.486532 8.558229 8.48391 INCHIKEY:JBOONPKUPONSIB-UHFFFAOYNA-N C 15H 24O 220.2 25.29 8.55E-04 Butanedioic acid, 2-(4,4-dimethyl-2-methylenepentyl)-, 4-(2,3-dihydroxypropyl) ester_RT6 9.014381 6.32 6.265513 9.223992 9.122594 9.075289 6.872666 9.224194 9.063894 9.112729 9.092486 9.302287 6.618364 6.540532 6.220564 9.159028 9.141447 INCHIKEY:PDBVROYGBMCLOY-UHFFFAOYSA-N C 15H 26O 6 302.2 19.64 0.59487027 Cluster of 5,7-Icosanedione_RT2 7.720565 7.711991 7.503726 7.775904 7.981442 8.025599 7.779787 7.658595 7.657439 8.033601 7.879889 8.125024 7.727949 7.699529 7.700327 8.197689 8.005263 7.971507 7.754294 7.766633 7.905318 7.772597 7.771614 7.839373 INCHIKEY:CJHBQGYRPYRMEB-UHFFFAOYSA-N C 20H 38O 2 310.3 16.34 5.29E-04 Cluster of Aspartyl-Asparagine_RT1 9.593538 9.70155 9.536942 10.02122 10.04832 9.919692 9.588508 9.763227 9.773544 9.744208 9.746287 8.56998 9.766159 9.715459 9.772913 9.885547 9.604604 9.7848 9.757888 9.579653 9.437575 9.855439 9.67747 8.050319 INCHIKEY:VGRHZPNRCLAHQA-UHFFFAOYSA-N C 8H 13N 3O 6 247.1 0.95 0.4720533 Stearyl citrate 8.094971 7.960078 8.068395 8.333232 8.298474 8.101404 7.981243 8.121666 8.026094 8.259955 8.178348 8.108374 INCHIKEY:REVZBRXEBPWDRA-UHFFFAOYNA-N C 24H 44O 7 444.3 14.84 9.25E-10 Chlorogenoquinone_RT1 8.117167 8.11729 7.879888 7.918584 7.86854 7.706746 7.66983 7.931926 7.542812 8.369774 8.291788 8.280893 INCHIKEY:ITENTBHADJNDDH-RQOWECAXNA-N C 16H 16O 9 352.1 2.15 2.56E-10 N6-Carbamoyl-L-threonyladenosine 7.152577 7.205751 7.187843 7.249487 7.244516 7.17451 7.113522 7.257101 7.538293 7.078485 6.544835 6.512335 INCHIKEY:UNUYMBPXEFMLNW-UPCJGOSNNA-N C 15H 20N 6O 8 412.1 5.15 4.49E-09 2R-HOTrE_RT1 7.871436 7.549858 7.512444 7.488603 7.516192 7.785887 7.707829 7.762923 7.68822 7.688396 7.478813 INCHIKEY:JQXGCBKGIBTCHY-KITAFTRQSA-N C 18H 30O 3 294.2 6.46 6.84E-05 Polyethylene, oxidized_RT2 9.295769 9.428816 9.22722 9.460803 9.44065 9.473948 9.368011 9.328902 9.381137 9.403472 9.473798 9.398335 9.47213 9.425641 9.390278 INCHIKEY:AZUZXOSWBOBCJY-UHFFFAOYNA-N C 12H 20O 5 244.1 18.79 0.15172324 Fructose_RT12 8.39174 8.269818 9.041278 9.147091 8.354539 8.915723 INCHIKEY:BJHIKXHVCXFQLS-UYFOZJQFSA-N C 6H 12O 6 180.1 24.79 0.15791826 Cluster of (S)-5-Amino-3-oxohexanoate_RT1 10.1684 10.3685 10.11276 10.26559 10.27071 10.25656 10.13645 10.28049 10.22015 10.00926 10.15377 9.999537 10.16085 10.03051 10.10826 10.03873 9.91852 10.05401 10.1572 10.09387 10.02693 10.33168 10.35675 10.28364 INCHIKEY:FAASBXNEOGMQHS-BYPYZUCNSA-N C 6H 11NO 3 145.1 1.01 9.83E-04 GlcCer(d16:2(4E,6E)/18:0(2OH)) 5.627448 6.422778 6.65167 8.596963 8.681182 8.519996 6.676015 6.320477 6.431187 8.616252 8.526714 8.442969 6.60428 6.131658 5.669674 8.52412 8.362887 8.008809 6.213308 7.120526 7.121027 8.622804 8.571406 8.529421 INCHIKEY:XGTDYHSNHNKWKG-SAWQETFNSA-N C 40H 75NO 9 713.5 17.86 1.77E-08 9,12,13-TriHOME(10) 9.450418 9.283325 9.107899 6.916212 7.749782 7.116144 9.125213 9.21991 9.438727 5.656561 5.343737 9.264439 9.224146 9.320575 5.832277 6.361552 9.286136 9.174517 8.77324 INCHIKEY:MDIUMSLCYIJBQC-BUHFOSPRSA-N C 18H 34O 5 330.2 6.47 4.14E-12 Isovalerylglucuronide 8.358356 8.009873 8.136018 7.316341 6.275016 6.072824 8.388612 8.30617 8.408783 6.394841 6.624063 8.437943 8.478738 8.509522 7.137162 6.800164 5.673112 8.220222 8.18292 8.131924 6.706473 7.055912 7.229565 INCHIKEY:VOJAALAAOYUSCT-ZCLKDUABSA-N C 11H 18O 8 278.1 1.01 9.19E-06 formyl 2E,4Z,6Z-decatrienoate_RT3 9.071112 9.197363 8.973129 9.200027 9.181701 9.230479 9.180408 9.136347 9.110864 9.234201 9.220121 9.166355 9.128351 9.065832 9.137146 9.291174 9.171124 9.243015 9.161441 9.135185 9.121119 9.206005 9.144269 9.121078 INCHIKEY:DLNQRJFVXCCDKL-YXABPGESSA-N C 11H 16O 2 180.1 10.55 0.03958378 Gallocatechin 4'-methyl ether 7.65062 7.946485 7.409353 8.693833 8.548993 8.452016 6.97265 7.650449 7.851558 8.074845 6.681186 7.259924 7.528236 6.914929 6.429151 7.652971 7.774638 7.304579 6.954923 7.793174 7.448699 8.596089 8.632559 8.619288 INCHIKEY:ITDYPNOEEHONAH-DZGCQCFKSA-N C 16H 16O 7 320.1 4.2 0.001207515 Vanillic acid_RT1 8.350063 7.763865 7.937995 7.398556 8.394016 INCHIKEY:WKOLLVMJNQIZCI-UHFFFAOYSA-N C 8H 8O 4 168 0.99 0.502774 Cluster of Palmitoyl glucuronide 8.609867 8.807018 8.691236 7.320697 7.171677 6.317541 9.110025 9.035023 8.934025 5.663815 5.223492 8.639001 8.948341 8.910861 9.149091 8.889483 8.808357 INCHIKEY:QFUQXEVPTHAOHS-SXFAUFNYSA-N C 22H 42O 7 418.3 14.42 7.76E-14 3-Methyl-5-pentyl-2-furanundecanoic acid 8.029174 7.9801 8.183896 7.896819 7.807024 7.758259 8.093215 8.001073 7.949851 7.632489 7.490671 7.572959 7.990399 8.0863 8.106085 7.627223 7.452523 7.944255 8.024725 8.210702 8.221897 7.818123 7.852701 7.875553 INCHIKEY:QDTBMEGPXZUECM-UHFFFAOYSA-N C 21H 36O 3 336.3 15.61 9.29E-05 9-hexadecenal 7.724296 7.843266 7.902617 7.834912 7.883822 7.900583 7.885762 7.635154 7.651844 7.929477 7.897096 7.931699 7.829795 7.867901 7.779837 8.08346 7.979367 8.001486 7.73142 7.761937 7.772993 7.939245 7.79016 7.874974 INCHIKEY:QFPVVMKZTVQDTL-BQYQJAHWSA-N C 16H 30O 238.2 16.29 0.003105015 (2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-yl 4-acetate_RT2 7.454344 7.465455 INCHIKEY:PCHXAHPLKORHMW-UHFFFAOYNA-N C 23H 28O 8 432.2 8.88 0.5587417 Distichonic acid A 8.158526 8.14762 8.162692 7.975862 8.278707 7.736042 8.147041 8.24641 8.346981 6.779028 7.167137 7.300396 8.236658 8.034186 8.045906 7.278409 7.536416 6.958857 8.067608 8.287528 8.090241 7.872924 8.057238 8.252492 INCHIKEY:SEATYFZPTMHEIW-UHFFFAOYNA-N C 10H 18N 2O 8 294.1 0.9 4.30E-06 5-Hydroxy-7,4'-dimethoxy-6,8-di-C-prenylflavanone 5-O-galactoside 6.979728 6.8821 7.1676 8.544881 8.317237 8.708024 7.057958 7.218435 7.177466 8.343142 8.353929 8.272436 7.284165 7.170221 6.93297 8.271486 8.314671 8.332044 7.059645 7.536907 7.383912 8.455362 8.193893 8.327597 INCHIKEY:AQXMPPOEJPDCFL-UHFFFAOYSA-N C 25H 30O 10 490.2 6.2 3.27E-10 PG(18:2(9Z,12Z)/0:0) 7.674107 6.88484 6.852952 6.063948 6.103639 6.2201 6.060991 6.096947 6.448672 7.013474 7.581952 7.104744 INCHIKEY:VEEHTGYBVMTAAF-RFFZIGDUSA-N C 24H 45O 9P 508.3 10.13 1.42E-07 Matairesinol_RT1 7.50074 7.091049 7.486223 7.373318 7.392843 INCHIKEY:MATGKVZWFZHCLI-UHFFFAOYSA-N C 20H 22O 6 358.1 7.96 0.049178716 PC(18:2(9Z,12Z)/18:2(9Z,12Z))_RT1 8.354124 8.025606 8.494961 8.638338 8.95352 8.702398 8.771585 8.198257 8.412458 8.696752 INCHIKEY:FVXDQWZBHIXIEJ-LNDKUQBDSA-N C 44H 80NO 8P 781.6 15.15 1.00E-05 Cluster of 4-Hydroxy-2H-pyran-3-carboxaldehyde 8.67257 8.583593 8.615985 8.23317 8.092862 7.935013 8.560503 8.536069 8.506097 7.746222 7.473416 7.716293 8.597587 8.482833 8.616433 7.852891 7.705846 7.656125 8.706078 8.649277 8.668581 8.097078 8.304564 8.357215 INCHIKEY:ZNUNRMPPGAAKKR-UHFFFAOYSA-N C 6H 6O 3 126 0.99 1.53E-09 Norrubrofusarin 6-beta-gentiobioside 7.550879 7.295575 7.305653 7.273552 7.372124 7.239277 7.258272 7.228159 7.347688 7.284194 7.502837 7.407846 INCHIKEY:CUEQARUDPRWNCW-UHFFFAOYNA-N C 26H 30O 15 582.2 4.08 6.25E-08 rac-5,6-Epoxy-retinoyl-beta-D-glucuronide 7.021425 7.059401 7.180073 6.896665 7.598285 6.812039 7.567691 7.016497 7.826037 7.525271 7.342084 7.197577 INCHIKEY:BZPOQLONXBJGAZ-NBUYDMCONA-N C 26H 36O 9 492.2 8.13 5.63E-05 CITRAMALATE_RT1 7.786696 7.490105 7.868373 6.604805 7.456055 7.416338 6.527126 6.404748 7.674952 7.702666 7.679581 5.287022 INCHIKEY:XFTRTWQBIOMVPK-UHFFFAOYSA-N C 5H 8O 5 148 0.99 1.59E-06 12-Hydroxyhexacosanoic acid 7.846841 7.583927 8.048966 7.987917 8.155832 8.067024 8.077895 7.728534 7.626918 7.830935 7.453914 7.4135 INCHIKEY:JTFQZKDWOBAOME-UHFFFAOYSA-N C 26H 52O 3 412.4 17.56 3.61E-07 3-Hydroxy-3-carboxymethyl-adipic acid 8.027951 8.069804 7.917465 7.551171 7.52844 7.599473 7.996026 7.949585 7.838426 7.465696 7.664742 7.543227 7.893512 7.807274 7.923079 7.473265 7.422678 7.588744 8.024011 8.013638 8.028133 7.71036 7.674439 7.603254 INCHIKEY:GLPOQLKJZBFEMA-UHFFFAOYSA-N C 8H 12O 7 220.1 0.88 4.98E-08 Mayolene-18 8.310657 8.269132 8.435913 7.252577 7.023727 6.794861 8.59829 8.598079 8.6169 4.999657 4.995027 5.694805 8.431958 8.609005 8.528541 5.605957 5.688229 6.036255 8.407476 8.405783 8.27451 6.833887 7.031642 6.881203 INCHIKEY:RFJCITQJURPJMT-INOIBKDBSA-N C 36H 64O 4 560.5 10.33 3.75E-13 Glycyl-Tyrosine_RT1 6.817023 6.089862 6.88203 7.551666 7.600562 7.352953 6.546744 7.085546 6.37813 7.130806 7.186711 7.376714 6.706038 6.436927 7.129613 7.621834 7.283978 8.71325 6.615993 6.901111 6.930201 7.732169 7.48828 7.457166 INCHIKEY:XBGGUPMXALFZOT-UHFFFAOYSA-N C 11H 14N 2O 4 238.1 1.03 0.003485133 Pimelylcarnitine 8.87731 9.016348 8.77007 9.116396 9.109912 9.155161 9.022209 8.901253 8.919703 9.157042 9.156215 9.102084 8.987667 8.889901 8.957441 9.209898 9.090979 9.144457 9.002472 9.002791 8.985283 9.120646 9.047386 9.045185 INCHIKEY:AUWRHMAICBSXMC-NSHDSACASA-N C 14H 25NO 6 303.2 11.24 2.14E-04 Prupaside 7.227031 7.22549 7.165298 7.462878 7.316991 7.694089 6.812897 6.917564 7.191999 7.760849 7.894053 7.956135 7.132491 6.352274 6.651039 7.761065 7.992063 8.091465 6.962608 6.989665 7.025066 7.642831 7.111497 7.22422 INCHIKEY:GLRJVMYTCIKGGK-UHFFFAOYNA-N C 27H 36O 12 552.2 7.77 1.45E-05 Decamethylcyclopentasiloxane_RT4 8.828856 INCHIKEY:XMSXQFUHVRWGNA-UHFFFAOYSA-N C 10H 30O 5Si 5 370.1 2.96 0.46627465 Propylene glycol alginate 8.043323 7.69491 7.833728 9.171784 7.426005 9.177245 8.860464 7.972656 8.050131 7.864026 7.615113 8.922618 8.87954 7.937902 7.702608 9.010521 7.5783 7.727447 7.62829 7.81209 7.942929 7.608372 9.232491 9.113346 INCHIKEY:HDSBZMRLPLPFLQ-UHFFFAOYNA-N C 17H 28O 13 440.2 1.01 0.72779006 Ethyl 3-O-beta-D-glucopyranosyl-butanoate_RT1 8.943402 8.648912 8.680671 7.592968 7.296456 6.200356 8.851729 8.687701 8.84962 6.140687 5.81168 8.770316 8.729385 8.912376 6.813506 6.373593 5.24077 9.011039 8.825573 8.589969 7.596093 8.042864 8.159654 INCHIKEY:HEBPYQNXDMDRKR-DSVRHLDHSA-N C 12H 22O 8 294.1 1.04 2.90E-07 Cluster of IC202C 8.289276 8.125495 8.273039 7.840343 7.798483 7.600139 8.110476 8.070688 8.093368 7.567579 7.854821 7.618569 8.241884 8.108878 7.994442 7.63809 7.613578 7.91831 8.023512 8.409839 8.420675 8.056539 7.859093 7.783018 INCHIKEY:RPHCJSPQKSVBSH-UHFFFAOYSA-N C 23H 44N 6O 7 516.3 12.95 2.27E-04 Acaciabiuronic acid 7.441235 7.091688 7.251314 6.862631 7.063304 6.796003 7.35147 7.231833 7.100006 6.958908 6.909061 6.734828 7.324121 7.233691 7.240577 7.135805 6.887488 7.04278 7.923552 7.481226 7.470219 7.131485 7.025218 7.086209 INCHIKEY:YOOPHLDCWPOWDX-UHFFFAOYNA-N C 12H 20O 12 356.1 0.86 2.11E-04 (2R,3R)-(-)-2-Benzyloxy-1,3,4-butanetriol_RT1 7.50966 7.427964 7.422734 7.51583 7.533642 7.637817 7.498757 7.398862 7.457362 7.633018 7.542461 7.66493 7.493916 7.474231 7.47099 7.69398 7.651316 7.701432 7.407162 7.46141 7.441164 7.449155 7.516726 7.49122 INCHIKEY:YYGZBCNOJHZTGA-GHMZBOCLSA-N C 11H 16O 4 212.1 7.5 2.77E-05 5-Hexyltetrahydro-2-oxo-3-furancarboxylic acid_RT3 9.41078 9.564425 9.547029 9.580472 9.493208 9.57552 9.498971 9.43976 9.482328 9.641154 9.523533 9.598697 9.508745 9.445557 9.4223 9.578835 9.54233 9.505581 INCHIKEY:ZHNHBUOFMLNZNN-UHFFFAOYNA-N C 11H 18O 4 214.1 10.32 0.04829373 Cluster of 4,4'-Thiodiphenol 8.977477 9.084594 8.929246 9.167471 9.197052 9.213225 9.095895 9.013473 9.017694 9.239301 9.220943 9.197616 9.051088 8.995428 9.040264 9.302994 9.188411 9.244944 9.062428 9.044787 9.044409 9.174442 9.128396 9.164873 INCHIKEY:VWGKEVWFBOUAND-UHFFFAOYSA-N C 12H 10O 2S 218 13.66 4.12E-06 Salicin 6.941507 6.959446 6.615298 7.493197 7.545643 7.36495 7.083544 6.943703 6.696651 7.498498 7.592406 7.706982 6.68554 7.145772 7.538992 7.456185 6.786612 6.895732 6.976067 7.829736 7.662839 7.57302 INCHIKEY:NGFMICBWJRZIBI-SYLRKERUSA-N C 13H 18O 7 286.1 4.78 3.80E-07 Cyanidin 3-O-(coumaroylglucoside) 7.96524 7.912792 7.904604 7.883284 7.769254 7.546108 6.724607 7.064744 7.066843 7.759936 8.046869 8.073862 INCHIKEY:QAOBEOXFSUJDJL-SHPGVJHPSA-O C 30H 27O 13 595.1 2.63 8.99E-13 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol_RT1 8.084413 8.097628 8.170828 5.956381 8.047867 7.89993 7.808876 6.84166 8.239388 7.97626 8.025798 5.267961 5.836693 5.218487 7.772806 8.293387 8.12423 INCHIKEY:FBDKAIYPFAFJHV-UHFFFAOYNA-N C 9H 12O 4 184.1 8.09 6.10E-08 2,3-Methyleneglutaric acid_RT3 7.473047 7.323571 7.189269 7.516302 7.395826 7.257946 7.316852 6.664282 7.796156 7.69576 7.659279 INCHIKEY:YNNMOGWGBFSMGB-UHFFFAOYSA-N C 7H 8O 4 156 3.26 9.52E-08 1-(beta-D-Glucopyranosyloxy)-3-octanone_RT1 8.175465 8.028845 8.078056 9.572916 8.188144 9.573956 8.153232 8.038735 8.068623 9.570847 8.172621 9.495412 8.110794 8.058177 9.477304 9.635136 9.50716 9.580722 8.108345 9.441567 9.411762 9.578991 8.160111 9.508139 INCHIKEY:LXYZKMJJLXYZTE-UHFFFAOYNA-N C 14H 26O 7 306.2 7.22 0.09868968 Cluster of 5-keto stearic acid_RT1 7.690343 7.733947 7.771196 7.205116 7.084834 7.735186 7.615635 7.523571 8.026581 7.736641 7.952418 7.865013 7.548689 7.794482 7.640524 7.805063 7.493569 7.352891 7.573083 7.862459 8.132102 7.710277 7.959046 7.829062 INCHIKEY:UIROXHXJKJUFSV-UHFFFAOYSA-N C 18H 34O 3 298.3 9.46 0.11324177 Crosatoside B 7.425828 7.589736 7.463058 7.663248 7.512315 7.787959 7.624751 7.588318 7.537968 7.854259 7.860164 7.726844 7.565773 7.517778 7.617813 7.523902 7.828347 7.502083 7.326268 7.647497 7.711304 6.971458 6.707501 INCHIKEY:BMZAMCOQJLZXCY-UHFFFAOYNA-N C 20H 30O 11 446.2 6.5 0.32348 Linalyl propionate 6.827048 7.224976 7.327159 7.210622 7.193868 7.455542 6.817894 6.858192 6.830565 7.301825 7.247307 7.57697 6.686944 6.851081 6.982722 7.663945 7.889519 7.598004 7.039104 6.989186 6.911572 7.589494 7.015965 6.93312 INCHIKEY:WAQIIHCCEMGYKP-UHFFFAOYNA-N C 13H 22O 2 210.2 11.11 6.41E-04 (24R)-1alpha,24-dihydroxy-22-oxavitamin D3 / (24R)-1alpha,24-dihydroxy-22-oxacholecalciferol_RT1 8.050549 8.066027 9.28475 7.664275 INCHIKEY:QBLPQGCPHVNTFS-KJWIQCNYSA-N C 26H 42O 4 418.3 0.62 0.12611666 Cluster of (R)-14-Methyloxacyclotetradecan-2-one 8.093051 8.049922 7.981328 8.183045 8.266091 8.287737 8.129015 7.990759 7.963634 8.337265 8.260411 8.371481 8.058617 8.060579 8.026334 8.395398 8.34518 8.410393 8.055162 8.094688 8.137979 8.187567 8.152078 8.127969 INCHIKEY:FGDBANZBXSVCEG-UHFFFAOYNA-N C 14H 26O 2 226.2 12.96 6.02E-07 NCGC00380211-01!10-[6-[[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 7.294927 6.334067 8.123128 8.122267 7.922128 6.403493 5.442826 8.222659 7.261116 7.825265 5.920659 6.28692 7.383285 7.809271 7.837377 5.942576 INCHIKEY:QSBIUKCZJBBYIL-UHFFFAOYSA-N C 51H 80O 20 1,012.50 11.54 1.21E-05 Decamethylcyclopentasiloxane_RT9 8.450535 8.150842 8.218785 INCHIKEY:XMSXQFUHVRWGNA-UHFFFAOYSA-N C 10H 30O 5Si 5 370.1 21.5 0.25074768 Cluster of Glucopyranosylmoranoline 9.231681 9.295702 9.210844 8.862649 8.849475 8.485684 9.177802 9.269693 9.246348 8.110018 7.827246 7.908062 9.2245 9.062254 9.161533 8.280966 8.35756 7.695202 9.166974 9.187958 9.100778 8.911342 9.083628 9.103295 INCHIKEY:GNVIYGFSOIHFHK-NIKVEEOSSA-N C 12H 23NO 9 325.1 1.01 6.03E-08 9S,10R-epoxy-stearic acid_RT6 7.885941 7.880398 7.869778 7.078933 7.898227 8.153207 7.086246 7.910352 7.003802 5.666188 7.834479 7.931027 7.804411 INCHIKEY:IMYZYCNQZDBZBQ-SJORKVTESA-N C 18H 34O 3 298.3 20.32 2.17E-10 (9R,13R)-10-oxo-11-phytoenoic acid_RT4 9.247088 9.205282 9.172327 7.919758 8.088276 7.936027 8.859981 8.973807 9.410542 7.567257 7.17451 7.59832 9.200929 9.066874 9.079045 7.080956 6.988073 7.195849 9.203197 9.103016 8.810199 7.275901 7.538347 7.571979 INCHIKEY:WKABMUFTMQMEAJ-HZPDHXFCSA-N C 18H 30O 3 294.2 9.02 2.33E-11 Brosimacutin G 7.366001 6.8371 7.525701 6.962561 7.683438 7.416704 7.434178 7.398536 7.514941 7.368369 6.859462 6.627165 INCHIKEY:KJPLNWFZFTXFPY-FQMXMGHCSA-N C 20H 20O 6 356.1 10.48 5.04E-06 2-Ethylglutaric acid_RT1 8.10976 8.562239 8.018543 8.344161 8.167251 8.609322 8.367445 8.063019 7.738063 8.569628 8.332526 8.594557 7.909036 7.997314 7.942165 8.660542 8.724113 8.895052 7.748661 8.318754 8.61757 8.189631 8.035001 8.051974 INCHIKEY:QHNBKRVBKPWUKG-UHFFFAOYSA-N C 7H 12O 4 160.1 8.96 0.017474229 Cluster of AS 1-2 7.694385 7.879689 7.793452 7.796903 7.6499 7.623109 7.737485 7.384339 6.373156 7.664485 7.768486 7.640662 INCHIKEY:NHVGKAGJOWJYCD-VFRXEOFNSA-N C 39H 73NO 9 699.5 17.17 3.33E-08 Cluster of 9-HOTE_RT5 8.715594 8.63479 8.649405 8.029355 8.323567 8.879321 9.336217 8.55716 8.994995 9.181773 INCHIKEY:YUPHIKSLGBATJK-OBKPXJAFSA-N C 18H 30O 3 294.2 9.91 6.00E-04 Retrocalamin 9.005748 9.371633 9.043491 8.909852 8.813414 8.858122 9.159311 9.301682 9.246525 8.923705 9.135484 8.962528 8.966909 9.058065 9.045322 8.777267 8.943279 9.065348 9.137907 9.16825 9.157789 9.058868 8.889324 8.786636 INCHIKEY:HMNKPIJMXBZMJF-IAXGIENSNA-N C 24H 30O 9 462.2 8.77 0.009158311 Avocadene 1-acetate_RT1 7.754592 5.959688 7.987486 7.404521 7.098967 INCHIKEY:NLBYRERHXBTBBR-UHFFFAOYNA-N C 19H 36O 4 328.3 14.32 0.001387289 Epoxyguaiene_RT4 8.735444 INCHIKEY:RGRYQUWGSJPMMK-UHFFFAOYNA-N C 15H 24O 220.2 6.25 0.46627465 Cluster of Ethanolamine Oleate 8.223112 8.679468 8.336212 7.986466 7.990002 7.970597 8.488376 7.851362 8.160383 7.900426 7.94529 8.212986 7.964242 8.012343 8.181654 7.957108 8.086026 8.235145 8.113875 7.839119 7.961107 7.966034 7.891102 7.920386 INCHIKEY:KGWDUNBJIMUFAP-KVVVOXFISA-N C 20H 41NO 3 343.3 14.78 0.06917225 3-Hydroxyphenylpyruvic acid_RT1 8.101913 6.907621 7.206754 7.156635 5.978319 4.741726 7.593268 INCHIKEY:PNYWALDMLUDDTA-UHFFFAOYSA-N C 9H 8O 4 180 1.05 0.061656475 5''-(4-Hydroxy-(E)-cinnamoyl) alpha-L-arabinofuranosyl-(1->3)-beta-D-xylopyranosyl-(1->4)-D-xylopyranoside 7.717388 7.601065 7.404741 6.478068 6.364566 6.11463 6.310792 7.004592 6.095291 7.698411 7.979342 7.762352 INCHIKEY:UCYLGUASAJXASI-ZZXKWVIFNA-N C 24H 32O 15 560.2 6.25 5.83E-10 (7'R,8'R)-4,7'-Epoxy-3',5-dimethoxy-4',9,9'-lignanetriol 9'-glucoside 7.867886 7.677094 7.681442 7.679335 7.408504 7.813026 7.597152 7.480764 7.675546 7.793133 7.945855 7.970188 7.84339 7.527891 7.660439 7.946914 7.881796 7.919922 7.603146 7.649832 7.861969 7.642583 7.215522 7.10563 INCHIKEY:VTKHRLZMWODHJA-UHFFFAOYNA-N C 26H 34O 11 522.2 7.79 0.007409781 Benzyl O-[arabinofuranosyl-(1->6)-glucoside]_RT3 7.998288 8.119228 7.830411 8.011127 7.849752 7.963691 7.848742 7.618311 8.310167 8.676929 7.962311 7.933581 7.800087 8.099993 8.023752 7.500954 6.586902 6.034867 7.660577 8.007979 7.967562 INCHIKEY:VLAZYPZGDJXPDY-UHFFFAOYNA-N C 18H 26O 10 402.2 6.43 0.2734517 Avocadene 2-acetate_RT2 8.313354 8.25899 8.333473 7.508541 6.69726 7.68017 8.466423 8.414577 8.368827 7.458058 7.554498 7.653566 8.319734 8.527058 8.486588 7.314587 4.98726 7.27494 8.297709 8.464173 8.407883 7.495014 5.611189 7.00305 INCHIKEY:LUIGTZGBXWZJAX-UHFFFAOYNA-N C 19H 36O 4 328.3 15.78 0.003563114 Cluster of Isosyringinoside 7.068957 7.449422 7.036715 8.321903 8.298634 8.263548 7.091998 7.079618 7.289155 8.221275 8.511789 8.236546 6.427 7.068027 7.8905 8.115862 8.172843 6.718062 6.834633 7.044421 8.235052 7.929432 7.851667 INCHIKEY:RYVGCUJETSKZDU-ARJAWSKDNA-N C 23H 34O 14 534.2 6.35 7.90E-08 Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate_RT1 9.146245 9.274478 9.084623 9.369386 9.347684 9.382954 9.259777 9.201808 9.215668 9.371067 9.386614 9.29861 9.249042 9.196701 9.24708 9.430207 9.309034 9.376827 9.274392 9.226933 9.205588 9.379657 9.319989 9.294162 INCHIKEY:BHPXBBXWEPCSOK-RMKNXTFCSA-N C 15H 24O 7 316.2 10.42 5.41E-04 3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid_RT2 8.125573 7.966334 8.057769 7.850172 INCHIKEY:YNNLUYGFVUZDAD-UHFFFAOYNA-N C 11H 14O 5 226.1 5.11 0.22025654 1-(2-Furanyl)-1-pentanone_RT1 7.403822 7.346054 6.506441 7.650004 7.679164 7.781301 7.351303 7.373548 7.510029 7.67723 7.508636 7.726625 7.500322 6.764193 7.482114 7.497913 7.350734 7.737599 7.382598 7.361605 7.08688 7.659496 7.639582 7.580866 INCHIKEY:HTOZHTBIOGGHDJ-UHFFFAOYSA-N C 9H 12O 2 152.1 5.81 0.08570115 Isobutyl 2-furanpropionate_RT1 8.814397 8.893286 8.717408 8.951341 8.903521 8.927635 8.681969 INCHIKEY:SVDPTFHRRNUNRS-UHFFFAOYSA-N C 11H 16O 3 196.1 19.21 0.25945917 Butyl 3-O-beta-D-glucopyranosyl-butanoate_RT1 8.071735 7.527809 7.849941 7.654299 7.596638 7.696603 7.386765 7.35719 INCHIKEY:YUPCLHHTUNDMAN-JZSHJRBHSA-N C 14H 26O 8 322.2 7.67 0.066649646 Cluster of Spongioside A_RT1 7.40742 6.788078 7.858063 7.591872 7.855249 7.022583 6.326161 7.321663 7.23717 7.813442 7.75682 5.991862 7.51005 7.433486 7.985255 6.893988 6.737845 5.958287 7.893042 7.75681 7.698658 INCHIKEY:CMVKGKGHOKTWFO-OGUOSZSFSA-N C 51H 86O 21 1,034.60 8.81 2.28E-04 Ethyl nicotinate_RT2 7.917938 7.883221 7.889271 8.070169 8.13533 8.137874 7.977023 7.831007 7.915973 8.211636 8.121527 8.169475 7.966994 7.916036 7.993682 8.248986 8.190489 8.20642 7.864231 7.943043 7.94463 8.069756 8.058636 8.064344 INCHIKEY:XBLVHTDFJBKJLG-UHFFFAOYSA-N C 8H 9NO 2 151.1 20.68 8.44E-08 3-(2-Methylpropyl)pyridine 8.09061 8.094256 8.047962 8.197515 8.208446 8.281155 8.1039 8.08982 8.07271 8.28177 8.260496 8.280822 8.090589 8.099674 8.13202 8.32396 8.296287 8.315087 8.097814 8.093248 8.086053 8.239669 8.195568 8.177562 INCHIKEY:DEGXTCKEZCCZOP-UHFFFAOYSA-N C 9H 13N 135.1 11.08 3.40E-09 D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose 8.025836 8.055985 8.02553 8.114704 7.902414 7.96574 7.507963 7.598073 7.73516 7.816635 7.215658 7.413901 8.042065 7.961465 7.882478 7.751797 7.207859 7.816288 INCHIKEY:HUEOABWGBTXQNF-LGFOQWRMNA-N C 10H 19NO 7 265.1 0.96 6.48E-04 Anandamide (18:3, n-3) 7.798505 8.6302 7.793068 8.199599 7.861207 8.735311 7.841646 7.94107 7.887795 8.465336 8.200016 7.921495 INCHIKEY:HBJXRRXWHSHZPU-PDBXOOCHSA-N C 20H 35NO 2 321.3 14.24 0.001928507 N-Acetylamphetamine_RT1 7.095902 7.144892 6.491438 7.833729 7.736467 7.871177 7.176124 5.944045 7.835544 7.465329 7.605755 6.811377 7.757187 7.688972 7.905197 6.22853 6.061114 6.81244 7.798343 7.759938 7.77928 INCHIKEY:YPKBVWZHVTZSPU-UHFFFAOYSA-N C 11H 15NO 177.1 7.06 9.37E-05 L-Targinine 6.727157 7.963479 7.855131 8.241843 8.529922 8.749106 8.40567 8.48472 8.408979 8.644914 8.826961 8.839804 8.365353 8.390858 8.244928 8.317724 8.427268 8.747791 7.656942 7.533645 7.601222 8.38899 7.418249 INCHIKEY:NTNWOCRCBQPEKQ-YFKPBYRVSA-N C 7H 16N 4O 2 188.1 2.83 0.006980322 MGDG 36:5_RT1 7.822611 7.660923 INCHIKEY:WRIAYEWDKUIRLN-XPBAPOMSSA-N C 45H 76O 10 776.5 16.3 0.01746389 8-Methoxyeriodictyol 8.63509 8.801199 7.266992 7.44403 7.402968 8.265854 7.218613 8.487066 6.967953 9.097766 8.841388 8.850646 INCHIKEY:DQVNDBVGXKWWNS-UHFFFAOYSA-N C 16H 14O 7 318.1 2.2 4.13E-05 13S-HOME(11E)_RT4 5.784686 6.380915 6.582703 6.991542 7.114602 6.84659 7.025648 5.995265 6.727612 6.842333 5.919079 6.939625 6.934626 6.984733 INCHIKEY:KGXOGOBIBIIEAW-VMEIHUARSA-N C 18H 34O 3 298.3 11.59 0.004841796 Lentialexin_RT4 9.877556 10.05293 9.788908 10.03004 10.03649 9.964463 9.933216 10.03596 9.912347 9.921192 10.09144 9.960072 9.974684 9.880272 9.849173 10.05169 10.00249 9.943253 INCHIKEY:AGWFAJXETXIOEE-UHFFFAOYSA-N C 8H 8O 120.1 20.41 0.7340722 alpha-Hydroxymetoprolol 8.169534 8.119863 8.111799 6.955151 6.398068 6.553499 8.366089 8.267015 8.398586 5.26575 5.443991 6.276458 8.327322 8.511946 8.272545 6.083827 8.377958 8.115546 8.125565 6.568797 6.660161 6.459448 INCHIKEY:OFRYBPCSEMMZHR-UHFFFAOYNA-N C 15H 25NO 4 283.2 9.92 2.34E-09 Juglone glucoside_RT7 7.221213 7.292667 7.067511 7.142307 6.802312 6.92235 7.129485 7.041694 6.656017 7.211121 7.6419 7.610097 INCHIKEY:AAYYJBZZHJNMEO-UHFFFAOYNA-N C 16H 16O 8 336.1 20.69 4.54E-08 Benzyl O-[arabinofuranosyl-(1->6)-glucoside]_RT1 8.157701 8.558444 8.462551 8.051377 8.709977 8.219129 7.917318 7.933059 8.402861 7.846128 8.135067 INCHIKEY:VLAZYPZGDJXPDY-UHFFFAOYNA-N C 18H 26O 10 402.2 6.34 0.6708339 Cluster of C17 Sphingosine 7.872795 7.844347 7.817361 8.042037 8.167657 8.236546 7.96162 7.725541 7.834033 8.257036 8.105721 8.238849 7.940137 7.828433 7.933653 8.26018 8.191063 8.196706 7.851429 7.929829 7.936526 8.168884 7.969389 7.971913 INCHIKEY:RBEJCQPPFCKTRZ-LHMZYYNSSA-N C 17H 35NO 2 285.3 14.8 3.06E-05 13S-HOME(11E)_RT5 8.93532 8.369225 7.682587 8.188768 7.516488 8.703064 7.865075 7.601598 7.571746 7.745998 7.895483 7.578283 INCHIKEY:KGXOGOBIBIIEAW-VMEIHUARSA-N C 18H 34O 3 298.3 13.27 0.07432333 Cluster of gamma- 12(13)-EpODE_RT3 8.609243 8.8224 8.521985 8.189319 9.028831 8.915086 8.927562 8.159572 7.971776 7.951047 8.933101 9.455374 9.275691 7.732521 7.846555 7.920168 8.54375 8.421077 8.723696 8.01744 8.168211 7.950519 INCHIKEY:TVHXKPMFCYEQTM-YMVJEYMASA-N C 18H 30O 3 294.2 8.91 5.35E-07 9-hydroxy-10E,14Z-octadecadien-12-ynoic acid_RT1 7.511527 7.352858 7.49367 8.047614 7.686841 7.662074 7.739663 7.74966 7.44438 7.383595 7.116927 INCHIKEY:DFVZVNJGUDAZDP-UZWKOAOVSA-N C 18H 28O 3 292.2 6.15 1.74E-07 Etaspirene_RT3 6.006047 7.413898 7.557469 7.747503 7.676576 7.722837 7.689293 7.455949 7.477867 7.631933 5.56632 6.398746 7.618806 7.511425 7.325126 INCHIKEY:NHJSLVJXXDHDRV-UHFFFAOYNA-N C 14H 22O 206.2 15.12 6.29E-10 Glycerol 1-myristate 7.766411 7.863278 7.977481 8.097926 8.189571 8.176826 7.826979 7.705816 7.888237 8.205938 8.195439 8.207682 7.750952 7.796711 7.887651 8.263205 8.215707 8.202752 7.816323 7.939616 7.864842 8.14825 8.009428 8.043033 INCHIKEY:DCBSHORRWZKAKO-UHFFFAOYSA-N C 17H 34O 4 302.2 14.78 6.30E-07 1-(Malonylamino)cyclopropanecarboxylic acid_RT1 7.45907 7.394581 7.629548 7.9526 7.907583 7.996047 7.148991 7.419245 7.254199 7.891617 8.011663 7.85854 7.382502 6.977566 7.217922 7.833552 7.697367 7.803211 7.340651 7.397239 7.43661 7.899374 7.700774 7.695277 INCHIKEY:QXOQNNAWFUXKMH-UHFFFAOYSA-N C 7H 9NO 5 187 0.83 8.12E-07 N-Benzoylaspartic acid 5.80592 7.402153 7.570175 7.875569 7.96705 8.001051 7.959358 8.291678 8.188375 8.263862 5.841409 6.464089 8.048473 8.240561 8.051667 INCHIKEY:DJLTZJGULPLVOA-UHFFFAOYSA-N C 11H 11NO 5 237.1 5.98 1.78E-12 a-L-Arabinofuranosyl-(1->3)-[a-L-arabinofuranosyl-(1r5)]-L-arabinose 8.008222 7.654644 7.863882 8.157508 7.933516 8.045793 7.892086 7.472919 7.51629 7.865812 8.023025 8.144543 7.69053 7.38932 7.185936 7.930159 7.526129 7.722118 7.816252 7.970886 8.236011 8.208797 8.430982 8.424914 INCHIKEY:FHLVHZWPBBNFQR-UHFFFAOYNA-N C 15H 26O 13 414.1 1.01 6.04E-04 Cluster of Elaidamide 8.482463 8.698885 8.54647 8.403567 8.481256 8.492679 8.593434 8.433832 8.399618 8.451592 8.446177 8.472113 8.541225 8.54124 8.449492 8.57229 8.465196 8.470415 8.517113 8.476102 8.497984 8.421441 8.400812 8.477545 INCHIKEY:FATBGEAMYMYZAF-MDZDMXLPSA-N C 18H 35NO 281.3 16.73 0.2872581 FA 16:0_RT2 8.70163 8.364205 8.964725 9.130672 9.128064 7.176577 8.462124 9.025374 9.037495 8.973736 8.402583 8.327196 9.022548 8.970554 9.116522 8.540215 8.347706 8.246935 9.117184 8.962367 8.930379 INCHIKEY:IPCSVZSSVZVIGE-UHFFFAOYSA-N C 16H 32O 2 256.2 20.17 0.011013425 (-)-2,7-Dolabelladiene-6beta,10alpha,18-triol 7.748715 7.573107 7.380206 7.858184 7.355363 7.478684 6.621063 7.818595 7.813542 7.597396 7.742577 7.32685 INCHIKEY:QWIUMSWXLCXCSM-ZGTRSVAZSA-N C 20H 34O 3 322.3 9.01 3.79E-06 3-hydroxybutyrylcarnitine_RT1 7.099504 6.983192 6.832954 7.184014 7.197532 7.397418 7.043427 7.001724 6.902437 7.421812 7.149849 7.432958 7.063433 7.077362 7.183203 7.544137 7.517458 7.523998 7.085587 6.994887 7.179873 6.952217 7.265287 7.22217 INCHIKEY:UEFRDQSMQXDWTO-UHFFFAOYSA-N C 11H 21NO 5 247.1 7.17 2.76E-04 2-Isopropyl-1,4-benzenediol_RT7 8.691721 8.754123 8.555926 8.884068 8.887961 8.949074 8.788479 8.68587 8.633677 8.996038 8.922144 8.943441 8.703467 8.550559 8.70194 9.049148 8.938734 8.987344 8.73313 8.744734 8.790416 8.875254 8.792109 8.773106 INCHIKEY:HIGSPBFIOSHWQG-UHFFFAOYSA-N C 9H 12O 2 152.1 19.6 2.09E-05 Cluster of Prosapogenin A_RT2 7.020549 7.70904 7.330989 INCHIKEY:HDXIQHTUNGFJIC-FOAHKCLGSA-N C 39H 62O 12 722.4 12.88 0.6097222 NCGC00380872-01!(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid_RT2 6.500953 7.162439 7.367897 7.234324 6.869859 7.090906 7.609577 7.155602 INCHIKEY:YVHLLZXSGPDXOA-ZHBFVYIWSA-N C 21H 20O 11 448.1 6.77 0.001848829 Ile-Glu 7.535672 7.12432 7.402452 6.666616 6.148877 6.281678 7.763926 7.674758 7.727561 6.991029 6.550426 7.505545 7.634262 7.674818 8.857025 6.976558 6.52116 6.972595 7.476043 7.392804 7.041676 6.360418 5.627588 5.898563 INCHIKEY:KTGFOCFYOZQVRJ-ZKWXMUAHSA-N C 11H 20N 2O 5 260.1 1 6.18E-05 1-(beta-D-Glucopyranosyloxy)-3-octanone_RT4 9.503155 8.413931 8.372514 9.423812 8.420616 8.52763 8.492091 8.452307 8.240842 8.496495 INCHIKEY:LXYZKMJJLXYZTE-UHFFFAOYNA-N C 14H 26O 7 306.2 18.83 0.7687113 C11354_RT3 7.679123 7.859955 7.54379 7.469739 7.69928 7.729434 7.562089 7.57069 7.107682 7.692976 7.858423 7.74119 7.492969 7.455195 7.501159 7.628037 7.687032 7.738355 7.119814 7.391285 7.472395 7.665132 7.457073 7.56409 INCHIKEY:VPGPQVKJUYKKNN-AWYLAFAOSA-N C 6H 8O 3 128 8.96 0.024934275 2,4-Di-tert-amylphenol_RT8 8.988124 INCHIKEY:WMVJWKURWRGJCI-UHFFFAOYSA-N C 16H 26O 234.2 26.13 0.46627465 Benzoylmalic acid 8.456922 8.471969 8.446173 6.825723 7.190907 7.314509 8.254786 8.260876 8.161196 7.407157 7.04421 7.231736 8.230595 8.022261 8.145914 7.441249 6.846038 7.284109 8.534676 8.518189 8.399354 7.473151 7.416203 7.543381 INCHIKEY:NVPJTXMOQCANSN-UHFFFAOYNA-N C 11H 10O 6 238 1.03 6.73E-09 3-O-Caffeoylshikimic acid_RT6 7.952123 7.75337 7.827632 7.562468 7.759692 7.773503 7.739639 8.283319 8.465413 INCHIKEY:QMPHZIPNNJOWQI-RQOWECAXNA-N C 16H 16O 8 336.1 12.23 0.034089543 (R)-2,7(14),9-Bisabolatrien-11-ol_RT6 8.666184 8.604663 INCHIKEY:UMHJVDDWUSONQN-VZUCSPMQNA-N C 15H 24O 220.2 23.18 0.55713433 2-Pyridylamidoxime_RT6 9.508187 9.636701 9.723122 9.737642 9.040391 9.51597 9.721628 9.635158 9.549247 9.721446 9.690207 9.710705 9.570045 9.481074 9.773119 9.675117 INCHIKEY:XKXCGXSHUNVFCT-UHFFFAOYSA-N C 6H 7N 3O 137.1 19.73 0.7402762 Inulobiose_RT2 7.918495 7.895996 8.705509 INCHIKEY:WOHYVFWWTVNXTP-TWOHWVPZSA-N C 12H 22O 11 342.1 2.69 0.15685536 2,3-di-0-hexanoyl-alpha-glucopyranose_RT2 8.770754 INCHIKEY:SLOAWEZLWSROFF-UHFFFAOYSA-N C 18H 32O 8 376.2 17.8 0.46627465 3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene_RT10 8.68648 8.240318 9.137106 INCHIKEY:RRPFGKUHEMWGSW-RYNMLCPOSA-N C 13H 20 176.2 22.82 0.3720768 trans-Grandmarin isovalerate 6.180766 6.906647 7.199404 6.832887 7.898827 6.302342 6.891108 6.885974 7.471475 7.889301 7.738537 6.481977 6.018312 7.689641 7.518673 7.511651 6.037323 6.378837 5.212203 7.562785 7.300781 7.113264 INCHIKEY:KULKFALUVSLOHX-UHFFFAOYNA-N C 20H 24O 7 376.2 8.01 0.001500455 Butanedioic acid, 2-(4,4-dimethyl-2-methylenepentyl)-, 4-(2,3-dihydroxypropyl) ester_RT4 9.09634 9.195452 INCHIKEY:PDBVROYGBMCLOY-UHFFFAOYSA-N C 15H 26O 6 302.2 16.16 0.55496794 Fructose_RT13 8.135455 5.562884 7.81335 8.298793 9.280709 5.650323 7.139963 INCHIKEY:BJHIKXHVCXFQLS-UYFOZJQFSA-N C 6H 12O 6 180.1 25.03 0.8548885 Butanedioic acid, 2-(4,4-dimethyl-2-methylenepentyl)-, 4-(2,3-dihydroxypropyl) ester_RT5 8.887563 9.198852 9.010031 9.238369 9.178737 9.01307 9.169003 9.075257 9.065646 INCHIKEY:PDBVROYGBMCLOY-UHFFFAOYSA-N C 15H 26O 6 302.2 18.39 0.69245636 10-Hydroxyloganin 8.240582 8.022739 7.930663 6.531557 6.851493 7.253775 7.776219 7.840609 7.885051 7.390306 7.258801 7.34018 7.752619 7.652317 7.688247 7.374419 7.718957 7.450187 7.792733 7.766724 7.950026 7.105622 6.353287 6.051309 INCHIKEY:GTEDLLYKAJRTNK-UMHDANERSA-N C 17H 26O 11 406.1 4.51 1.24E-05 1-Methoxy-2-methylbenzene_RT1 7.510827 7.704936 INCHIKEY:DTFKRVXLBCAIOZ-UHFFFAOYSA-N C 8H 10O 122.1 6.85 0.54785633 Cluster of 1,5-Dibutyl methyl hydroxycitrate_RT6 8.92078 8.682113 9.089197 9.189524 9.118971 8.919894 8.812678 8.845078 9.121422 9.106845 9.073946 8.808213 9.215973 8.934069 8.992455 8.592869 INCHIKEY:JRMBFEKUMNWOIE-UHFFFAOYSA-N C 15H 26O 8 334.2 19.31 0.09193296 6,14-dimethyl-octadecanoic acid 7.20037 7.068303 7.187492 7.165462 7.041323 6.840989 7.241082 6.97184 6.880334 7.242835 7.255505 7.270034 INCHIKEY:CTVSLGVSIPMXMI-UHFFFAOYSA-N C 20H 40O 2 312.3 12.9 1.41E-08 1-(beta-D-Glucopyranosyloxy)-3-octanone_RT5 9.366959 9.297594 9.552514 9.457858 8.536882 9.563643 9.453115 9.48025 9.544046 8.412227 INCHIKEY:LXYZKMJJLXYZTE-UHFFFAOYNA-N C 14H 26O 7 306.2 20.48 0.9387306 epi-4'-hydroxyjasmonic acid_RT3 8.816663 8.874791 8.767091 8.860321 8.606884 8.662309 INCHIKEY:KLPBEXRQJBKPDM-VFERKYTESA-N C 12H 18O 4 226.1 18.81 0.004604733 3-Octyl formate_RT2 9.342042 9.053702 9.199007 8.994669 9.021736 9.208251 INCHIKEY:PPJCPDSDDKESKL-UHFFFAOYNA-N C 9H 18O 2 158.1 6.29 0.3386347 13-KODE_RT2 8.063704 8.059862 7.924327 5.321489 6.350428 5.998497 7.673376 7.829318 8.010351 7.886474 7.922948 7.892103 7.966365 7.917527 INCHIKEY:JHXAZBBVQSRKJR-WWYDAZRDSA-N C 18H 30O 3 294.2 7.79 8.18E-06 PC 36:3 5.927773 8.267787 7.537163 7.937974 8.298206 7.899913 7.614215 7.836424 5.63182 7.240804 INCHIKEY:SHFWCMIIHPLSGQ-HNQSLUQBNA-N C 44H 82NO 8P 783.6 18.6 0.008331082 Portuloside A_RT1 8.744329 INCHIKEY:NERFSSPHKJBXKV-UHFFFAOYNA-N C 16H 26O 7 330.2 16.04 0.46627465 L-Galactose_RT7 7.429816 7.989593 INCHIKEY:WQZGKKKJIJFFOK-DHVFOXMCSA-N C 6H 12O 6 180.1 14.78 0.52258074 Ethyl 3-oxohexanoate_RT1 7.743089 7.875739 7.883771 7.99514 8.072029 8.205713 8.197542 8.1005 6.101444 8.071286 7.688505 INCHIKEY:KQWWVLVLVYYYDT-UHFFFAOYSA-N C 8H 14O 3 158.1 20.58 2.27E-04 11:0(10Me,10Me) 6.599314 6.268401 6.232255 7.209229 7.241463 7.300303 7.283621 7.342448 7.432508 6.518873 7.426572 7.296892 7.399366 5.868069 6.350911 6.123617 7.008181 7.259364 7.31466 INCHIKEY:VYDBDDDTZMNNMM-UHFFFAOYSA-N C 13H 26O 2 214.2 8.94 5.27E-08 Graecunin G_RT1 7.788322 7.907462 INCHIKEY:CLTHDRYPLHEQEI-UHFFFAOYSA-N C 45H 72O 17 884.5 8.5 0.55360496 18-methyl-8Z,11Z,14Z-nonadecatrienoic acid_RT2 6.855587 7.086727 6.950465 7.662793 7.305618 7.436069 7.006944 7.39615 7.098592 7.312112 6.812347 7.118719 INCHIKEY:RKNDDVGTINXHOO-FSBKEEGASA-N C 20H 34O 2 306.3 10.87 3.35E-07 NCGC00384922-01!(2R,3R,4S,5S,6R)-2-octoxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 7.903203 7.888819 7.941334 7.055752 7.354586 7.070683 7.622894 7.210772 7.414137 7.858079 7.94403 7.979179 INCHIKEY:IBSNNVHJJNLMJW-BMVMOQKNSA-N C 19H 36O 10 424.2 8.14 1.84E-11 b-D-Xylopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-D-fucose 8.31062 7.93363 8.017112 8.381319 8.103569 8.125927 8.164919 7.848738 7.835775 7.995221 8.036193 8.303507 7.983904 7.433477 7.528864 8.148982 7.683729 7.771248 7.976215 8.128025 8.207274 8.262787 8.420687 8.400447 INCHIKEY:UQYIWBRIELHTMI-UHFFFAOYNA-N C 17H 30O 13 442.2 1.02 0.011908506 Cubebininolide 7.348965 7.463308 8.037332 7.487619 7.432747 INCHIKEY:VUNCHONBJWJYID-UHFFFAOYNA-N C 24H 30O 8 446.2 9.71 0.10034401 5'-Carboxy-gamma-chromanol 6.999621 7.191892 6.967903 8.27422 8.201698 8.184226 7.100592 7.034467 6.817129 8.458321 8.325435 8.194616 7.446036 6.620111 6.439386 8.113619 8.001246 8.382128 6.990561 7.547807 7.621905 8.644935 8.30289 8.30474 INCHIKEY:CNGKBUHOCIWLHJ-ADLMAVQZSA-N C 18H 26O 4 306.2 15.8 8.34E-07 4-(Butoxymethyl)phenol_RT6 8.703349 8.44408 8.908098 8.734852 8.582211 8.549657 8.95022 8.88103 8.918583 8.640023 8.387626 8.579497 8.88682 8.656122 8.694947 8.799687 8.723366 8.70279 INCHIKEY:GGPCJIKQXDNJJY-UHFFFAOYSA-N C 11H 16O 2 180.1 19.42 0.27680436 3,7,11,15-Tetramethyl-6,10,14-hexadecatrien-1-ol 7.064957 7.272274 7.236643 7.59726 7.688513 7.516912 7.209014 6.845876 7.352437 7.688227 7.597408 7.506216 7.392456 7.358385 7.270563 7.656873 7.520256 6.934894 7.266469 7.301176 7.308914 7.475194 7.317283 7.312593 INCHIKEY:ZKWFMIAGZQACFE-NWLVNBMCSA-N C 20H 36O 292.3 18.11 0.05033387 Fructose_RT10 9.156163 9.049959 INCHIKEY:BJHIKXHVCXFQLS-UYFOZJQFSA-N C 6H 12O 6 180.1 22.5 0.013588524 (9R,10S,12Z)-9,10-Dihydroxy-8-oxo-12-octadecenoic acid_RT1 8.999726 8.915789 8.835922 6.010399 6.399033 9.148994 9.137877 9.130144 9.08184 9.128697 9.166428 8.930058 8.857953 8.631366 INCHIKEY:NIOKCFABUMZUDL-RMKNXTFCNA-N C 18H 32O 5 328.2 6.15 0 3,5-Dicaffeoyl-4-succinoylquinic acid 7.782376 7.389089 7.694643 8.002829 7.695555 7.757825 7.982715 7.766372 7.954676 7.835535 7.805418 7.760007 INCHIKEY:DNZQDZDGNZZGCU-BQYBEJQRNA-N C 29H 28O 15 616.1 4.11 4.54E-09 Cluster of Jascaric acid_RT2 9.220148 9.286101 9.086915 7.969705 8.458941 8.057096 8.978926 9.01957 9.232512 7.132371 7.489346 7.541503 9.00497 9.143407 9.223136 7.43661 7.365717 7.462194 9.167947 9.113975 8.752747 7.767639 7.713313 7.821282 INCHIKEY:DQGMPXYVZZCNDQ-KDQYYBQISA-N C 18H 30O 2 278.2 8.78 7.71E-11 16-hydroxy-9E-hexadecenoic acid_RT1 8.426766 8.539936 8.579628 8.121689 8.100163 7.97202 8.466965 8.634938 8.613335 8.140738 8.064201 8.064742 8.432779 8.532087 8.590039 7.456827 7.913054 8.177857 8.526393 8.416027 8.244454 7.418045 7.39902 8.151198 INCHIKEY:RPQJFAIEPUKQHK-HNQUOIGGSA-N C 16H 30O 3 270.2 10.47 3.72E-04 Pantoyllactone glucoside_RT2 7.951327 7.881552 7.755538 7.541404 7.889997 7.478419 7.790481 7.90762 8.164888 7.954566 8.068537 8.050276 7.882719 7.966185 7.578262 7.819129 7.654607 7.89681 8.098474 7.836048 INCHIKEY:BFCZPWYLRHFBNO-UHFFFAOYNA-N C 12H 20O 8 292.1 9.2 0.39741322 MG(18:0/0:0/0:0)_RT1 7.630692 7.708671 7.854011 7.942158 7.923098 7.981426 7.846853 7.68056 7.699046 8.103092 8.025519 8.043643 7.935142 7.772151 7.795002 8.189885 8.017137 8.05155 7.747473 7.890625 7.84586 7.982396 7.908281 8.002288 INCHIKEY:VBICKXHEKHSIBG-FQEVSTJZSA-N C 21H 42O 4 358.3 16.3 1.28E-04 ent-16b,19-Kauranediol 19-acetate_RT2 7.399053 7.803504 7.679895 7.673197 7.594545 7.718325 7.492012 7.198796 7.512992 7.637232 7.632393 7.598829 INCHIKEY:AELNFENJKQXLPW-UHFFFAOYNA-N C 22H 36O 3 348.3 10.41 3.63E-09 Cluster of Etherolenic acid_RT3 8.697228 8.912392 8.811655 7.836314 8.095616 8.110987 9.100009 9.213959 9.005945 6.494803 6.340508 6.120814 8.768011 9.207736 9.048644 6.894101 6.658157 6.532537 8.77183 8.991493 8.674188 7.23223 6.694721 7.512659 INCHIKEY:QWRJRLCIDLDGLM-GTTHPXIQSA-N C 18H 28O 3 292.2 8.5 2.23E-11 20:2(5Z,11Z)_RT1 7.726168 7.636681 7.664686 7.313399 7.045649 7.205667 7.744795 7.618373 7.798989 6.068635 6.209437 6.535739 7.829628 7.880002 7.684724 6.268236 6.717416 6.817066 7.466256 7.699501 7.555942 7.102479 7.268671 6.99832 INCHIKEY:RCYNQXHBZULXMM-GJWNNSPJSA-N C 20H 36O 2 308.3 10.33 1.45E-08 3Z-nonenal_RT2 7.856447 7.858269 7.690102 7.970162 7.936456 7.943356 7.999421 8.371846 7.892137 8.174892 8.011545 8.2603 7.797647 7.867732 7.895947 8.393482 8.234361 8.548698 7.787088 7.519074 8.033878 7.883775 7.896493 8.011785 INCHIKEY:YXEAENVLZOODMT-SREVYHEPSA-N C 9H 16O 140.1 11.07 0.002350242 Fructose_RT9 8.526228 9.010188 INCHIKEY:BJHIKXHVCXFQLS-UYFOZJQFSA-N C 6H 12O 6 180.1 21.85 0.52686536 L-Asparagine_RT2 8.516161 8.298 8.341787 8.620343 8.557332 9.136086 8.898891 8.261178 8.360334 8.381026 8.975677 8.463359 8.000957 7.925527 9.035737 8.657707 8.426484 INCHIKEY:DCXYFEDJOCDNAF-REOHCLBHSA-N C 4H 8N 2O 3 132.1 2.61 0.18887575 Decamethylcyclopentasiloxane_RT15 9.323212 INCHIKEY:XMSXQFUHVRWGNA-UHFFFAOYSA-N C 10H 30O 5Si 5 370.1 28.15 0.46627465 Methylsyringin 7.987223 7.30688 8.041075 8.091814 8.342554 8.511638 8.027876 8.018419 7.651723 8.181053 8.054893 7.77295 INCHIKEY:KDZYNPVXUQIVAO-PLNGDYQANA-N C 18H 26O 9 386.2 7.46 2.23E-07 L-alpha-glutamyl-L-hydroxyproline _RT1 8.211059 9.640124 9.328281 8.755177 8.942207 8.792871 8.275236 8.528717 9.784713 8.478827 8.572901 8.526297 8.440294 8.434314 8.370482 8.451682 8.157627 8.373829 8.275336 8.989734 9.210853 8.625046 8.471457 8.240583 INCHIKEY:NRSOKLBABRGMGJ-UHFFFAOYSA-N C 10H 16N 2O 6 260.1 0.97 0.40837467 Pantoyllactone glucoside_RT3 7.608508 7.813837 7.857829 INCHIKEY:BFCZPWYLRHFBNO-UHFFFAOYNA-N C 12H 20O 8 292.1 9.21 0.18850863 Cluster of Pseudoecgonine_RT2 8.720989 9.384603 8.923107 10.03944 8.988292 9.37746 9.171337 10.06561 8.973369 8.766235 8.73103 9.120029 8.776684 8.900312 INCHIKEY:PHMBVCPLDPDESM-GHNGIAPOSA-N C 9H 15NO 3 185.1 18.96 0.4406604 7-Methyl-2-benzofurancarboxaldehyde 6.274255 5.957082 7.014065 6.796237 7.317205 7.125181 7.173962 7.275345 7.825889 6.910455 INCHIKEY:JXPVJVSXZDJGIZ-UHFFFAOYSA-N C 10H 8O 2 160.1 11.47 2.69E-05 D-Manno-2-heptulose_RT1 7.951206 8.013791 7.957121 8.17337 8.246248 8.197078 7.81183 7.904722 7.85682 8.221126 8.271136 8.220071 7.700658 7.641119 7.839973 8.155606 8.088571 8.230746 7.821859 7.846815 7.83315 8.311594 8.191595 8.196182 HMDB:HMDB29935 C 7H 14O 7 210.1 0.93 6.82E-09 Epicatechin-(2beta->7,4beta->6)-catechin_RT2 7.698412 7.373599 7.351602 5.434632 6.64465 7.121013 6.9088 5.649289 5.558391 7.360439 6.791945 7.050822 5.462647 6.799971 7.456557 7.308377 7.362958 6.631635 6.674018 5.856569 INCHIKEY:BEPYKTSNKZMROV-UHFFFAOYNA-N C 30H 24O 12 576.1 7.69 7.69E-06 Quercetin 3,4'-dimethyl ether_RT1 8.861675 8.669187 9.019052 5.335387 5.423993 5.793357 8.844431 5.477187 5.390768 9.092052 INCHIKEY:ZSPZNFOLWQEVQJ-UHFFFAOYSA-N C 17H 14O 7 330.1 4.87 0.5223667 Epicatechin 3-glucoside_RT2 8.276948 8.268858 8.244529 8.141051 8.430912 8.323298 8.102913 8.400047 7.945609 5.643899 8.444098 8.439185 8.33929 INCHIKEY:YOVYWMDLYSJYPO-UHFFFAOYNA-N C 21H 24O 11 452.1 5.71 0 9S-hydroxy-10S,11S-epoxy-12Z,15Z-octadecadienoic acid_RT2 8.574876 8.60862 8.633829 8.731814 8.641239 8.637699 8.62201 8.738217 8.688834 8.415581 8.221795 8.278797 INCHIKEY:OAIJQUCVLFETGX-OYWKBIDZSA-N C 18H 30O 4 310.2 7.48 3.99E-14 O-adipoylcarnitine_RT2 8.735501 INCHIKEY:BSVHAXJKBCWVDA-UHFFFAOYSA-N C 13H 23NO 6 289.2 17.75 0.46627465 1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol_RT3 8.745601 8.597337 9.000636 8.936234 8.945293 8.92875 8.873992 INCHIKEY:IXNRGYSRFBDZLB-UHFFFAOYNA-N C 13H 20O 5 256.1 18.94 0.020695537 16-methyl-6Z,9Z,12Z-heptadecatrienoic acid_RT4 7.713099 8.081507 8.202169 8.148019 7.964009 7.562355 7.871287 8.439018 8.11019 8.075045 INCHIKEY:KGQONBKICZUGHP-LJFLDRDWSA-N C 18H 30O 2 278.2 13.52 3.00E-05 Cluster of 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one 8.324104 8.334428 8.349834 8.12393 8.078651 7.986172 8.359797 8.242807 8.220416 7.915559 7.89358 7.927863 8.246044 8.310756 8.301787 7.960095 7.821584 8.119003 8.274715 8.408775 8.416683 8.103394 8.009194 8.101097 INCHIKEY:LTUMRKDLVGQMJU-HSVQFRAPSA-N C 18H 30O 262.2 15.77 2.43E-06 Harderoporphyrin 5.665946 5.443107 6.23581 7.641872 7.20212 7.610199 7.24545 7.859426 7.309309 7.310974 6.870427 7.35028 INCHIKEY:KECOXFKVIHSIBO-UJJXFSCMSA-N C 35H 36N 4O 6 608.3 11.92 4.80E-09 (1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside_RT2 8.125847 8.129883 8.28214 INCHIKEY:XCEFCWBOZHJCAP-UHFFFAOYNA-N C 16H 28O 8 348.2 19.08 0.6486245 Lusianin 7.29144 7.321297 7.546922 5.441941 7.492674 7.402325 7.128324 7.920926 7.60591 7.476477 5.543333 7.160203 7.170094 7.317683 INCHIKEY:IAZAAODSJBTRMV-UHFFFAOYSA-N C 17H 18O 5 302.1 6.84 8.75E-14 Ascorbyl stearate 8.536888 8.709905 8.576812 6.989707 6.599549 5.397358 9.005114 9.020916 8.836972 8.559257 8.809358 8.596065 8.795333 8.604589 8.560556 INCHIKEY:LITUBCVUXPBCGA-UHFFFAOYSA-N C 24H 42O 7 442.3 14.09 3.06E-12 Carvyl propionate 7.346405 7.262228 7.32009 7.354601 7.140612 7.16152 7.143562 6.678363 7.15048 7.323537 7.525864 7.590237 INCHIKEY:DFVXNZOMAOGTBL-UHFFFAOYNA-N C 13H 20O 2 208.1 6.15 7.85E-10 O-sebacoylcarnitine_RT6 8.903938 INCHIKEY:GBFPILOKXGQZKW-UHFFFAOYSA-N C 17H 31NO 6 345.2 18.92 0.46627465 Cluster of O-adipoylcarnitine_RT3 8.855204 8.982285 9.110766 9.105407 9.139167 8.994736 8.869456 8.89197 9.149598 9.141439 9.096049 8.968447 8.839642 9.2101 9.084498 9.144032 8.99527 8.972601 8.961361 9.109367 9.046559 9.038098 INCHIKEY:BSVHAXJKBCWVDA-UHFFFAOYSA-N C 13H 23NO 6 289.2 20.03 0.005029554 Pantoyllactone glucoside_RT1 7.592046 7.60287 7.564855 7.696319 8.191174 8.216577 7.529936 7.701603 7.541906 7.559729 INCHIKEY:BFCZPWYLRHFBNO-UHFFFAOYNA-N C 12H 20O 8 292.1 8.45 0.01647845 Umbelliferone_RT1 7.298575 7.327172 7.076879 5.285665 5.40543 6.54362 7.516648 7.038852 INCHIKEY:ORHBXUUXSCNDEV-UHFFFAOYSA-N C 9H 6O 3 162 1.04 4.22E-11 10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid_RT1 8.237118 7.966455 8.127227 8.362949 8.007367 7.888231 7.960776 7.911205 8.125854 8.258539 8.207773 7.703583 INCHIKEY:LNRHHLFPGMFPLP-WTIVLTGYSA-N C 12H 20O 3 212.1 6.46 3.65E-06 2,4,4,-Trimethyl-1-pentene_RT2 8.755115 8.964317 8.680228 8.997839 9.030145 8.910212 8.828272 9.098034 8.971149 8.986539 8.827858 8.812027 9.147167 8.9774 9.024389 8.809628 8.831157 8.870308 9.013202 8.811149 8.833661 INCHIKEY:FXNDIJDIPNCZQJ-UHFFFAOYSA-N C 8H 16 112.1 20.58 0.30309594 Matairesinol_RT2 6.179358 7.982772 6.091007 8.354845 8.00757 8.130524 6.663351 8.169713 7.931602 7.658596 7.935778 7.889023 6.864898 6.135505 6.385908 7.55753 8.485628 8.076711 6.482417 6.952438 6.02016 8.321433 8.439553 7.959373 INCHIKEY:MATGKVZWFZHCLI-LSDHHAIUSA-N C 20H 22O 6 358.1 9.33 0.002144906 Dimethylaniline-N-oxide_RT1 8.06871 7.760383 8.202353 8.090904 7.860871 8.283049 8.124392 8.297313 INCHIKEY:LKQUDAOAMBKKQW-UHFFFAOYSA-N C 8H 11NO 137.1 6.24 0.27577487 16,17-DiHDPE_RT5 10.30848 10.41982 10.43339 INCHIKEY:YXQCSWUATWXVGK-ZYADFMMDSA-N C 22H 34O 4 362.2 24.02 0.65470463 12-hydroxy-8E,10E-heptadecadienoic acid 6.549919 6.609112 6.056964 6.875291 6.94836 7.075706 6.768427 6.478543 6.139689 7.015693 6.890141 7.180542 6.404614 5.696505 7.386127 7.041089 7.302605 6.637169 6.679976 6.909845 6.774334 6.749899 6.429327 INCHIKEY:INVCGLRLLKLTGP-SIGMCMEVSA-N C 17H 30O 3 282.2 13.26 2.95E-04 L-2-Amino-4-methylenepentanedioic acid_RT1 7.047856 7.558174 7.293375 6.963678 7.319883 7.185133 7.368057 7.688294 7.585697 7.330145 7.536257 7.439527 7.345351 7.575244 7.539456 7.157129 7.080244 7.457961 7.036924 7.070625 7.030369 7.261459 7.185127 7.121628 INCHIKEY:RCCMXKJGURLWPB-UHFFFAOYNA-N C 6H 9NO 4 159.1 0.89 0.01284259 3b,15b,17a-Trihydroxy-pregnenone_RT1 9.968989 INCHIKEY:YXMCPINQJVUPGV-HETPMVKVSA-N C 21H 32O 4 348.2 5.73 0.46627465 Gibberellin A5 8.093262 INCHIKEY:ZOWHLBOPCIHIHW-KQBHUUJHSA-N C 19H 22O 5 330.1 15.38 0.46627465 3-O-Caffeoylshikimic acid_RT4 7.593604 7.816638 7.151699 7.29771 7.418491 7.000366 INCHIKEY:QMPHZIPNNJOWQI-RQOWECAXNA-N C 16H 16O 8 336.1 6.82 0.02351261 5S,15S-diHPETE 8.249595 8.237894 8.11016 8.010538 7.948078 8.077237 8.180785 8.094468 8.056706 8.059585 8.044708 8.118441 8.017054 7.890786 7.936172 8.168991 8.061777 8.091382 8.052424 8.062737 8.052371 7.98868 7.902983 7.907076 INCHIKEY:PCIOUQYHTPPZEM-BVHTXILBSA-N C 20H 32O 6 368.2 11.53 4.41E-04 Acetophenone_RT3 10.00452 9.956425 10.02468 9.912379 9.887644 10.05494 INCHIKEY:KWOLFJPFCHCOCG-UHFFFAOYSA-N C 8H 8O 120.1 18.94 0.73583907 Anofinic acid_RT1 7.514967 7.388617 7.472809 7.847124 7.587404 7.590981 7.552895 7.249106 7.819857 5.291743 6.666339 8.021899 7.611452 7.559254 INCHIKEY:AXICIBPYBONRSP-UHFFFAOYSA-N C 12H 12O 3 204.1 15.79 3.00E-09 N-stearoyl valine 6.575105 7.29341 7.148403 7.15733 7.1321 7.075524 7.029713 7.243247 7.29881 7.116059 7.048956 7.137387 INCHIKEY:SIPMISGYHBUSIB-QFIPXVFZSA-N C 23H 45NO 3 383.3 19.67 3.29E-05 1,3-Dimethoxybenzene 7.453991 7.589959 8.315489 8.551689 8.559752 8.708867 7.537573 7.473466 7.405514 8.781606 8.595623 8.770282 8.39918 8.374401 7.502079 8.865867 9.632319 8.806954 7.456239 8.406221 8.536079 8.47333 7.607231 7.870721 INCHIKEY:DPZNOMCNRMUKPS-UHFFFAOYSA-N C 8H 10O 2 138.1 11.1 0.002402522 Glycerol 2-(9Z,12Z-octadecadienoate) 1-hexadecanoate 3-O-[alpha-D-galactopyranosyl-(1->6)-beta-D-galactopyranoside] 7.29844 7.576505 7.460585 5.987818 6.749869 6.846484 6.952125 5.741217 7.332994 7.487495 INCHIKEY:QZXMUPATKGLZAP-XZBBILGWNA-N C 49H 88O 15 916.6 15.78 0.02718895 propionyl dodecanoate_RT3 5.735305 6.494318 6.733354 6.694372 6.899491 6.852322 6.986622 6.85145 6.648049 6.765858 6.215166 6.743268 6.67092 INCHIKEY:FTBUKOLPOATXGV-UHFFFAOYSA-N C 15H 30O 2 242.2 20.65 3.98E-11 PC(16:1(9Z)/2:0) 7.267023 6.116187 6.183434 5.894426 7.653361 INCHIKEY:QALLXIUHRUVULB-OKFWSBNLSA-N C 26H 50NO 8P 535.3 11.98 0.44911164 3-hydroxyisovalerylcarnitine_RT1 7.529649 7.439308 7.599841 INCHIKEY:IGLHHSKNBDXCEY-UHFFFAOYSA-N C 12H 23NO 5 261.2 8.49 0.65244824 n-Octyl n-decyl phthalate_RT4 9.118283 INCHIKEY:LVAGMBHLXLZJKZ-UHFFFAOYSA-N C 26H 42O 4 418.3 9.55 0.46627465 Ethyl beta-D-glucopyranoside_RT1 7.60707 7.21983 7.228115 5.881478 6.865395 6.141656 5.802794 7.184484 6.985832 7.013173 6.267138 6.985789 7.363315 INCHIKEY:WYUFTYLVLQZQNH-UHFFFAOYNA-N C 8H 16O 6 208.1 1.24 4.54E-06 7,8,2',4'-Tetrahydroxyisoflavone 6.874603 6.837464 6.899628 7.406324 7.159785 7.274003 7.129538 7.410316 7.695777 7.352748 6.90575 6.768826 INCHIKEY:MMEMQPVSEZVECO-UHFFFAOYSA-N C 15H 10O 6 286 6.64 9.20E-07 Dolichin B_RT2 6.465119 7.203006 7.080853 7.775861 6.503324 6.634903 6.694544 7.406486 7.816635 7.793675 6.737218 5.720835 7.466688 7.263149 7.156268 6.366849 6.821633 5.256577 7.475353 7.103165 7.037405 INCHIKEY:LRCYZCCKRIVTHN-CMVHYPBASA-N C 20H 20O 5 340.1 9.33 0.00106024 2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde 7.789617 7.822418 7.772119 7.949959 8.00229 8.034363 7.854556 7.825437 7.787309 8.066214 8.050553 8.10181 7.831119 7.792069 7.851087 8.138095 8.053287 8.092499 7.791835 7.837679 7.8622 7.977357 7.949209 7.94081 INCHIKEY:LNXCMFJNJNUFNW-UHFFFAOYSA-N C 9H 11NO 149.1 11.4 4.87E-09 Mahaleboside 7.62889 7.629047 7.391292 7.393682 7.376412 7.090267 7.063146 7.40198 6.859724 7.921457 7.893497 7.869323 INCHIKEY:UMXDJWMIEHQSHF-UHFFFAOYNA-N C 15H 16O 8 324.1 2.17 5.36E-10 Myristic acid_RT3 8.299688 7.374143 8.404079 8.433839 8.375701 8.306451 7.193027 7.306646 INCHIKEY:TUNFSRHWOTWDNC-UHFFFAOYSA-N C 14H 28O 2 228.2 20.64 0.19455934 1-O-(8R-hydroxy-8-methyl-3Z,9-decadienoyl)-beta-D-glucopyranose 8.864915 8.977816 8.811162 9.113031 9.104825 9.146871 9.004189 8.894526 8.914019 9.161262 9.13717 9.10636 8.995174 8.906581 8.962179 9.210398 9.088648 9.138411 8.983786 8.979143 8.975467 9.104047 9.034994 9.024082 INCHIKEY:VSVRDZASVIUYEH-JSJDWEMMSA-N C 17H 28O 8 360.2 14.23 2.02E-05 4-Methyloctyl acetate_RT1 6.441932 6.0794 6.265838 8.39494 7.939543 7.330719 7.626713 8.193455 8.528917 8.330611 8.097044 8.168111 5.941411 8.089622 8.550922 7.720471 INCHIKEY:DDCOSYUAKAARCK-UHFFFAOYSA-N C 11H 22O 2 186.2 7.81 1.33E-09 10E,13E-nonadecadienoic acid_RT3 8.559409 8.166902 INCHIKEY:FLYBGKXSHCVONZ-AVQMFFATSA-N C 19H 34O 2 294.3 15.42 0.53273463 Cinmethylin_RT2 8.529503 8.311299 8.674148 8.01306 8.736052 7.864827 8.540834 8.531195 8.800803 8.729157 8.481648 8.412083 INCHIKEY:QMTNOLKHSWIQBE-FGTMMUONSA-N C 18H 26O 2 274.2 8.03 9.36E-07 4-Methylbenzoic acid_RT2 6.899147 6.9372 7.133684 7.055243 6.906563 6.854096 7.569146 7.176429 7.370986 6.588593 6.525588 6.949667 INCHIKEY:LPNBBFKOUUSUDB-UHFFFAOYSA-N C 8H 8O 2 136.1 6.84 4.14E-09 9,13-octadecadiynoic acid_RT2 7.582033 8.276839 INCHIKEY:HWLHUMZSJBFKMO-UHFFFAOYSA-N C 18H 28O 2 276.2 9.63 0.5160969 Patulin 7.760853 8.284645 8.194859 7.10942 7.131137 7.619282 6.842005 7.852782 7.838382 7.132442 7.257259 7.32448 7.562709 7.069019 7.6385 6.301389 6.97914 6.634167 7.764792 8.029325 7.979565 7.140448 6.733963 6.059839 INCHIKEY:ZRWPUFFVAOMMNM-UHFFFAOYNA-N C 7H 6O 4 154 6.31 0.001103046 Imidazolelactic acid_RT3 8.743525 8.713895 8.722032 8.658455 8.658844 8.639 INCHIKEY:JTYMXXCJQKGGFG-UHFFFAOYSA-N C 6H 8N 2O 3 156.1 20.5 0.003637702 Stearoyllactic acid_RT2 9.059286 8.963763 8.567622 8.392169 9.069866 7.96575 8.155063 8.723339 8.277357 8.361622 9.0179 9.140412 9.089424 8.228046 INCHIKEY:QMGGUIASDZZMHS-UHFFFAOYNA-N C 21H 40O 4 356.3 16.67 0.15761504 Decamethylcyclopentasiloxane_RT16 10.28625 8.755673 8.997086 INCHIKEY:XMSXQFUHVRWGNA-UHFFFAOYSA-N C 10H 30O 5Si 5 370.1 28.88 0.55035955 Butyl (S)-3-hydroxybutyrate glucoside_RT5 8.219866 8.222295 8.346178 8.317645 8.261973 8.051311 8.198801 INCHIKEY:YUPCLHHTUNDMAN-UHFFFAOYNA-N C 14H 26O 8 322.2 18.97 0.051338356 Dimetan_RT2 7.134319 7.191996 7.512705 7.404705 7.293097 7.635105 7.551666 7.605269 7.672167 6.919719 7.283243 7.285691 7.489871 7.310444 7.324178 INCHIKEY:ITEQSCBLCCNACE-UHFFFAOYSA-N C 11H 17NO 3 211.1 2.1 0.09162302 4-Aminobenzoic acid hydrazide_RT2 9.601874 9.357001 INCHIKEY:WPBZMCGPFHZRHJ-UHFFFAOYSA-N C 7H 9N 3O 151.1 14.29 0.5437845 20-oxo-heneicosanoic acid 7.453726 7.493534 7.594095 7.890118 7.923788 7.831146 7.539759 7.481508 7.43485 7.933417 7.82291 7.87925 7.59341 7.472298 7.57522 7.977538 7.735563 7.670717 7.547615 7.683636 7.596885 7.843107 7.668263 7.718449 INCHIKEY:MAGPQMMJCMNJQT-UHFFFAOYSA-N C 21H 40O 3 340.3 17.76 3.92E-05 Hexyl 2-furoate_RT2 8.571363 8.69664 8.413789 8.834512 8.565448 8.53853 8.877252 8.652865 8.437981 8.587009 9.197776 8.879199 8.652318 8.723973 8.78315 8.706919 8.699321 INCHIKEY:KMLFVAGUWNPADU-UHFFFAOYSA-N C 11H 16O 3 196.1 19.74 0.7474947 2-Octenoylcarnitine 8.007286 7.887982 7.880168 7.527436 7.23635 7.458663 8.039536 7.915016 8.165864 5.595816 6.45771 6.656247 8.056864 8.138445 8.091283 6.114235 5.945629 6.897885 7.920427 8.022736 7.86819 7.27625 7.451546 7.232952 INCHIKEY:YMIVWYONPRZBEJ-LXKVQUBZSA-N C 15H 27NO 4 285.2 10.33 5.50E-07 Diethyldithiocarbamate 7.666776 7.851242 7.656269 7.269202 7.468428 7.219636 7.02232 6.649059 7.194004 7.678394 7.612054 7.870529 INCHIKEY:LMBWSYZSUOEYSN-UHFFFAOYSA-N C 5H 11NS 2 149 10.82 4.66E-11 Ala-Val 7.587546 7.765391 7.548015 6.851227 6.803933 6.999754 7.915198 7.657914 7.607019 7.049009 6.644188 6.936191 7.558555 7.584906 7.76771 6.884693 6.269517 6.300214 7.598351 7.617564 7.444834 7.024636 7.000425 6.847383 INCHIKEY:LIWMQSWFLXEGMA-WDSKDSINSA-N C 8H 16N 2O 3 188.1 1.03 4.95E-07 Cluster of Butyl (S)-3-hydroxybutyrate glucoside_RT6 8.19177 9.022267 9.248439 8.190995 8.152833 8.199935 INCHIKEY:YUPCLHHTUNDMAN-UHFFFAOYNA-N C 14H 26O 8 322.2 18.96 0.4169726 (24R)-1alpha,24-dihydroxy-22-oxa-20-epivitamin D3 / (24R)-1alpha,24-dihydroxy-22-oxa-20-epicholecalciferol_RT2 9.718131 INCHIKEY:QBLPQGCPHVNTFS-CKSCWITQSA-N C 26H 42O 4 418.3 2.15 0.46627465 Annosquamosin A_RT4 10.30103 INCHIKEY:FCHGRGOUMXZTFS-KPTZXQBANA-N C 22H 34O 4 362.2 22.9 0.46627465 Picrocrocin_RT3 8.873981 8.66998 INCHIKEY:WMHJCSAICLADIN-VKSCUUAMSA-N C 16H 26O 7 330.2 18.75 0.54706323 Isoleucyl-Valine 7.647604 7.640933 7.509946 7.937884 7.752538 7.709825 6.402101 7.66341 7.755075 7.902911 7.54407 7.695974 7.334419 INCHIKEY:BCXBIONYYJCSDF-UHFFFAOYSA-N C 11H 22N 2O 3 230.2 4.27 8.65E-14 Eicosanedioic acid 6.236475 6.282568 6.135176 6.883954 6.680816 7.195552 6.639212 5.977515 5.967107 7.224071 6.842975 7.309801 6.609334 6.29575 7.196093 7.125448 7.141779 6.418943 6.545804 6.948411 6.724856 6.569149 6.485653 INCHIKEY:JJOJFIHJIRWASH-UHFFFAOYSA-N C 20H 38O 4 342.3 14.29 9.26E-04 MG(0:0/20:3(11Z,14Z,17Z)/0:0)_RT1 7.571608 7.726854 7.821924 7.305579 6.865312 7.971088 7.710623 7.824135 7.679022 7.882454 7.683549 6.019415 7.871497 7.946546 7.974763 5.620647 5.467051 INCHIKEY:SLRKCKOWXHZSDR-PDBXOOCHSA-N C 23H 40O 4 380.3 15.22 4.03E-07 Tributyrin_RT3 9.174419 INCHIKEY:UYXTWWCETRIEDR-UHFFFAOYSA-N C 15H 26O 6 302.2 14.84 0.46627465 NCGC00385785-01!(2R,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol_RT1 7.432027 7.674032 8.21253 INCHIKEY:YOVYWMDLYSJYPO-ANWIJZKESA-N C 21H 24O 11 452.1 5.41 3.68E-04 2-Ethylsuberic acid 6.942443 6.870043 6.917815 7.399138 7.431716 7.393995 6.431349 6.61978 6.569256 7.54136 7.456417 7.572918 6.860166 6.729667 6.937076 7.538029 7.496192 7.501044 6.633128 6.807845 6.793003 7.312869 7.380197 7.428692 INCHIKEY:WUDDSDIHJHPJRP-UHFFFAOYSA-N C 10H 18O 4 202.1 20.59 9.40E-12 (2E)-hexenedioylcarnitine 8.112449 8.214313 7.78507 6.839085 8.055755 7.8294 8.165704 7.668806 8.126019 5.24671 7.714234 7.377623 7.235033 INCHIKEY:XBOISISLTCYSPV-FNORWQNLSA-N C 13H 21NO 6 287.1 6.18 1.79E-11 Norecasantalic acid_RT1 7.809412 7.704545 7.713517 7.91189 7.876504 8.053103 7.87679 7.832551 7.737967 8.053518 7.894921 7.962225 7.779313 7.803622 7.873397 7.421732 7.838416 7.750865 7.76932 7.880811 7.901063 INCHIKEY:LDSSHHGVKDZTIX-UHFFFAOYNA-N C 11H 16O 2 180.1 6.02 8.30E-04 3-Methyl-5-pentyl-2-furannonanoic acid 7.593189 5.632042 5.811575 5.67628 7.561433 6.95642 INCHIKEY:TUQVXFOSXOCQCM-UHFFFAOYSA-N C 19H 32O 3 308.2 17.67 0.17232032 Naringenin 5,7-dimethyl ether 4'-O-xylosyl-(1->4)-arabinoside 7.767128 7.830571 7.89582 7.127607 7.434813 7.099851 7.155098 7.10149 7.00892 7.189996 7.440652 7.540341 INCHIKEY:SVNWACIHAFUKAJ-UHFFFAOYSA-N C 27H 32O 13 564.2 7.95 5.43E-10 (-)-12-hydroxy-9,10-dihydrojasmonic acid_RT2 8.850762 8.745221 9.045825 9.04697 9.091993 9.004822 8.937061 8.825821 9.09166 8.936344 8.93832 9.030843 8.967589 8.957132 INCHIKEY:SXFKEAKOXUOQGN-NXEZZACHSA-N C 12H 20O 4 228.1 19.06 0.098859 Cluster of 1,4-Ipomeadiol_RT3 8.956058 9.403852 9.196053 9.104239 9.462119 9.500587 9.052025 8.987469 8.946234 9.516593 9.494274 9.582211 9.323184 9.238419 9.320744 9.451595 9.465057 9.190973 9.0235 8.997315 9.354611 9.099739 9.401151 9.385518 INCHIKEY:AORCXYMSPVAQIZ-UHFFFAOYNA-N C 9H 14O 3 170.1 19.04 0.022717223 Perilloside A 8.336604 8.366936 8.451639 8.498908 8.541203 8.630135 8.41768 8.472347 8.339455 8.716543 8.57888 8.701047 8.447989 8.413926 8.398891 8.97322 8.62028 8.682487 8.343522 8.408957 8.495283 8.482438 8.402493 8.417304 INCHIKEY:YUTAFQVKXLDYFG-UHFFFAOYNA-N C 16H 26O 6 314.2 12.54 4.24E-04 Phenol, 4-[2-(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-_RT2 8.263005 8.314314 8.249501 8.301494 8.483284 8.25587 8.260013 INCHIKEY:AYZRKFOEZQBUEA-OUKQBFOZSA-N C 9H 10N 6O 218.1 19.19 0.09043228 3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene_RT12 8.691386 INCHIKEY:RRPFGKUHEMWGSW-RYNMLCPOSA-N C 13H 20 176.2 25.28 0.46627465 Isomugineic acid 9.581586 9.766972 9.618803 5.76405 6.210642 5.738712 9.648279 9.803589 9.803247 8.913406 8.806684 9.012918 6.156551 5.669039 9.737135 7.511672 9.432319 6.6506 6.999855 INCHIKEY:GJRGEVKCJPPZIT-UHFFFAOYNA-N C 12H 20N 2O 8 320.1 0.95 1.47E-08 7Z,11Z,13E-Hexadecatrienal_RT2 8.693107 8.486215 INCHIKEY:SXCDAEFYAJTNJF-YURISSCBSA-N C 16H 26O 234.2 1.96 0.5468311 DG(18:0e/2:0/0:0) 6.425007 6.831691 6.817937 7.255815 7.333726 7.682854 6.676761 6.768649 6.915158 7.459146 7.335485 7.300296 7.064182 5.8691 6.686087 7.377672 6.869907 6.96892 6.880379 7.086392 7.851305 8.043913 7.033552 6.937881 INCHIKEY:HUQABGDIJUXLRG-QHCPKHFHSA-N C 23H 46O 4 386.3 17.76 0.07425364 (9Me,4E,8E,10E-d19:3)sphingosine 7.633239 7.825076 7.569227 8.210515 7.968255 7.83226 8.014546 7.767182 7.667831 7.969778 7.767718 7.832724 7.63923 8.251921 8.056964 7.940861 7.825525 7.812347 8.353861 8.11013 7.94142 8.218361 8.108532 8.169827 INCHIKEY:YWSMQDAGCQEIIC-SNNCSWOYSA-N C 19H 35NO 2 309.3 19.55 0.04777722 4,6,11-hexadecatrienal_RT3 8.481149 8.251035 8.380588 8.343504 8.615447 9.05148 INCHIKEY:FEMMLZBDOKRYQM-ONVRLIGQSA-N C 16H 26O 234.2 2.66 0.35809186 (24S)-1alpha,24-dihydroxy-22-oxa-20-epivitamin D3 / (24S)-1alpha,24-dihydroxy-22-oxa-20-epicholecalciferol_RT12 9.025107 9.136561 9.127363 8.805209 9.343545 9.10739 9.155037 9.085054 9.359664 9.277947 9.159308 9.166369 9.199834 9.392384 9.063773 8.991035 9.340588 INCHIKEY:QBLPQGCPHVNTFS-HNDNRCAWSA-N C 26H 42O 4 418.3 17.46 0.75906026 Tomatine 8.876554 7.948374 INCHIKEY:REJLGAUYTKNVJM-QZJVVYQESA-N C 50H 83NO 21 1,033.50 11.5 0.5075795 Hydroxytyrosol 7.947172 8.0416 8.062547 7.403405 7.309038 7.471028 6.962273 6.634642 6.201731 7.712589 6.711074 6.756361 6.152818 6.669401 7.168073 7.996118 8.202333 INCHIKEY:JUUBCHWRXWPFFH-UHFFFAOYSA-N C 8H 10O 3 154.1 7.97 3.82E-05 16,17-DiHDPE_RT2 10.40364 INCHIKEY:YXQCSWUATWXVGK-ZYADFMMDSA-N C 22H 34O 4 362.2 5.73 0.46627465 Cluster of Pseudoecgonine_RT3 9.128276 6.886445 9.319987 9.365929 10.02312 9.356845 9.362824 10.04606 9.195005 9.134179 9.211889 10.22443 9.304574 9.384162 9.23221 9.98929 9.968569 9.3518 6.577177 9.974658 INCHIKEY:PHMBVCPLDPDESM-GHNGIAPOSA-N C 9H 15NO 3 185.1 20.43 0.18344884 Marmesin rhamnoside 6.517976 7.01394 6.812859 7.082408 7.335815 7.803102 6.376611 6.877754 7.563563 7.385381 6.63564 7.181915 6.948193 7.847798 7.169559 7.923829 6.955803 6.656404 7.160512 7.583455 7.729923 7.00292 INCHIKEY:HOSJGHRJSDQCPE-UHFFFAOYNA-N C 20H 24O 8 392.1 7.1 0.056551795 8-hydroxy-10,12-octadecadiynoic acid_RT2 7.644902 7.685939 7.590812 7.690194 7.604238 7.655756 7.455726 7.556267 7.657902 7.562422 7.010733 INCHIKEY:BEXXCDTWFLMRDJ-UHFFFAOYSA-N C 18H 28O 3 292.2 7.47 2.34E-07 PI(17:2(9Z,12Z)/0:0)_RT1 6.193542 5.723658 5.76923 7.562367 7.214284 7.282792 7.804286 7.424901 7.644885 7.188485 7.430113 7.240555 5.669647 7.1072 7.586603 INCHIKEY:CXHDGZFLVMVIOQ-NTXBIVQQSA-N C 26H 47O 12P 582.3 8.24 0.007463807 D-(+)-Cellobiose octaacetate 7.826254 7.560378 7.221292 5.829119 6.212486 6.000372 7.060262 7.892934 7.647679 INCHIKEY:WOTQVEKSRLZRSX-AXXYRMHMSA-N C 28H 38O 19 678.2 1.03 1.78E-10 26-Desglucoavenacoside B 7.112161 6.755796 7.134981 7.353185 7.426787 8.057521 7.455678 7.083683 7.367756 7.559711 7.434512 7.442297 7.565267 8.076148 7.870234 7.19143 7.340754 7.708686 7.461576 7.709645 7.139435 7.650905 7.228281 7.551259 INCHIKEY:FIGFQPRWCDDAGD-UHFFFAOYNA-N C 51H 82O 23 1,062.50 11.79 0.045498177 4-O-Caffeoylshikimic acid_RT1 8.243156 8.009364 7.167558 7.294386 7.218859 6.333553 5.513118 6.619321 6.461463 8.336543 INCHIKEY:VTURJKQJEXSKNY-RQOWECAXNA-N C 16H 16O 8 336.1 1.03 0.071978636 Lycopersiconolide_RT6 10.40555 INCHIKEY:OCPGSVYCKLXPSO-UHFFFAOYNA-N C 22H 34O 4 362.2 26.97 0.46627465 Decamethylcyclopentasiloxane_RT10 8.32691 INCHIKEY:XMSXQFUHVRWGNA-UHFFFAOYSA-N C 10H 30O 5Si 5 370.1 22.22 0.46627465 2,2,4-Trimethyl-1,3-pentadienol diisobutyrate_RT2 8.890972 INCHIKEY:OMVSWZDEEGIJJI-UHFFFAOYNA-N C 16H 30O 4 286.2 8.24 0.46627465 1,5-Dibutyl methyl hydroxycitrate_RT5 8.604002 8.604506 8.610962 8.665006 8.664499 8.612125 8.560982 INCHIKEY:JRMBFEKUMNWOIE-UHFFFAOYSA-N C 15H 26O 8 334.2 19.01 0.15206969 2-Isopropyl-5-methoxypyrazine 7.728975 7.881147 7.468342 8.436019 8.522324 8.51574 7.716489 7.447054 7.03239 8.450962 8.486217 8.405815 7.510803 7.462669 7.038949 8.429203 8.392374 8.453537 7.236039 7.312616 7.553215 8.422461 8.447487 8.409323 INCHIKEY:GSVQZEKWEURMLP-UHFFFAOYSA-N C 8H 12N 2O 152.1 5.99 9.81E-08 9S-hydroxy-10S,11S-epoxy-12Z,15Z-octadecadienoic acid_RT4 8.816177 9.00732 7.984056 8.045271 7.980771 8.038246 9.308277 9.153236 8.935178 5.799414 5.799048 9.236745 9.190607 8.183799 5.18141 9.087452 8.703837 7.960527 6.987667 7.39297 7.986739 INCHIKEY:OAIJQUCVLFETGX-OYWKBIDZSA-N C 18H 30O 4 310.2 9.78 8.67E-09 4-Methoxyphlorizin 7.711483 8.092884 7.304131 7.396143 8.50516 7.297425 8.206311 8.474752 8.292061 7.564392 5.7549 INCHIKEY:GOTAZLUFLPHQJU-BLQBXXAQSA-N C 22H 26O 10 450.2 7.2 1.19E-06 MG(20:2(11Z,14Z)/0:0/0:0) 7.878888 7.916371 7.644877 7.747667 7.773137 7.475293 8.235155 7.857314 7.873193 7.45752 7.320695 7.507561 7.958523 7.979936 7.959548 7.469746 7.352959 7.73085 7.899126 8.116101 8.062727 7.788459 7.715317 7.826761 INCHIKEY:QRBGFYBOCBYOSN-KDTZXJSHSA-N C 23H 42O 4 382.3 15.69 4.40E-04 5-Heptyltetrahydro-2-oxo-3-furancarboxylic acid_RT3 8.958893 8.83683 9.113705 9.219316 8.865014 9.046548 8.939668 INCHIKEY:FCCIDBCBPCNABK-UHFFFAOYNA-N C 12H 20O 4 228.1 18.97 0.4479695 9-hexacosenoic acid 7.304709 7.369557 6.535236 7.5681 7.435638 7.613748 7.491688 7.389596 7.338473 7.764003 7.79866 7.755366 7.435765 7.136134 7.372673 7.65416 7.605704 6.642907 7.32353 7.396595 7.450966 7.218599 7.312226 7.506146 INCHIKEY:WCVLVNLRVRJFLN-ISLYRVAYSA-N C 26H 50O 2 394.4 18.67 0.19967933 1-(beta-D-Glucopyranosyloxy)-3-octanone_RT3 9.439945 9.422747 INCHIKEY:LXYZKMJJLXYZTE-UHFFFAOYNA-N C 14H 26O 7 306.2 16.34 0.55865484 (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside_RT1 7.926535 8.444333 7.74807 8.019286 7.877857 7.361392 INCHIKEY:RQSHFEQQQBCYNX-ZZXKWVIFNA-N C 11H 20O 6 248.1 1.16 0.00187931 9-hydroxy-16-oxo-hexadecanoic acid_RT5 7.877762 7.619165 7.373758 8.674966 7.467017 7.39784 7.302368 7.383791 INCHIKEY:ZEOCBNZYNJLVHK-UHFFFAOYSA-N C 16H 30O 4 286.2 15.52 0.46241963 (E,E)-2,4-Hexadienedial 8.946974 9.057708 8.947659 9.037164 9.076468 9.024446 8.902753 8.985946 8.934114 8.757723 8.88641 8.79127 8.954927 8.803351 8.894162 8.760475 8.638509 8.762329 8.886892 8.88616 8.841117 9.036233 9.117291 9.069272 INCHIKEY:NDCAAPXLWRAESY-HSFFGMMNSA-N C 6H 6O 2 110 0.98 9.33E-06 b-D-Xylopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-L-arabinose 8.042663 7.892887 7.933402 7.524683 7.221109 7.640519 8.254426 7.785609 7.919737 6.896778 6.723132 7.272745 7.883394 7.594286 7.548595 7.179829 6.179002 7.000352 7.895945 7.999145 8.108311 7.232315 7.222208 7.372894 INCHIKEY:YRPDOTZSNIEQMF-UHFFFAOYNA-N C 16H 28O 13 428.2 1.01 6.97E-05 Cluster of (S)-malyl alpha-D-glucosaminide 9.328939 9.294263 9.274936 9.098171 9.00731 8.287456 9.370701 9.481359 9.489993 8.910087 7.602135 7.686691 9.430491 9.409965 9.476166 8.957767 8.22556 7.665734 9.374832 9.307022 9.174093 8.66723 9.029491 8.590565 INCHIKEY:DFSUVSNIIHLGAX-NKQVSKEESA-N C 10H 17NO 9 295.1 0.98 0.002112923 Helianthoside A 6.869326 6.706281 6.388041 8.040572 7.852978 7.75691 6.425715 6.494645 6.530603 7.861062 8.133343 8.020209 6.526724 6.855531 6.561111 7.919704 7.882971 8.091846 5.551839 6.833962 6.479864 7.932419 7.922522 8.087209 INCHIKEY:URWTWFXFHITMQC-UHFFFAOYNA-N C 53H 86O 21 1,058.60 8.48 2.06E-07 (S)-p-Menth-1-ene-4,7-diol 4-glucoside_RT2 8.510069 8.737576 8.582571 8.90719 8.953968 8.784429 8.62865 8.681746 8.981061 8.932218 8.938882 8.770118 8.684552 8.715728 9.040129 8.909907 8.926553 7.547746 8.767528 8.793447 8.852537 8.7975 8.811963 INCHIKEY:WBDMFFSFFQSHFV-UHFFFAOYNA-N C 16H 28O 7 332.2 10.62 0.5584125 alpha-Furyl methyl diketone_RT4 7.627934 7.640493 7.825715 5.664119 6.372308 7.578168 7.772598 7.619515 6.508368 7.603902 7.428864 7.683874 7.266895 7.766663 6.04781 7.494649 7.569876 7.808133 7.875186 7.777684 7.200849 INCHIKEY:JXZJRYDTSDCGLO-UHFFFAOYSA-N C 7H 6O 3 138 6.61 0.00171883 Oleoside dimethyl ester_RT1 7.192216 8.116193 8.139851 8.19548 8.066201 8.132122 7.885772 8.08736 7.216858 8.295715 8.007132 7.951948 INCHIKEY:KYVUMEGNMQDSHO-YWEYNIOJNA-N C 18H 26O 11 418.1 5.2 6.69E-06 Sachaliside 2 7.073235 7.446927 6.545348 6.968704 6.858791 7.331852 6.787068 6.617961 6.590917 6.888254 7.060935 7.237014 INCHIKEY:DUZQFCJYWSXVJS-UEFZQHQLSA-N C 30H 32O 12 584.2 8.84 2.20E-05 Heptadecanedioic acid 6.6861 6.749918 5.773372 6.890409 7.009696 7.257198 6.736969 6.593385 6.524721 7.000901 6.995821 7.171549 6.733269 6.644307 6.344526 7.373693 7.173664 7.391928 6.660425 6.655088 6.924588 6.844893 6.510373 6.813524 INCHIKEY:QCNWZROVPSVEJA-UHFFFAOYSA-N C 17H 32O 4 300.2 12.68 0.00500588 Cluster of Butyl (S)-3-hydroxybutyrate glucoside_RT7 8.996962 9.219476 9.190205 9.246615 9.102991 8.780905 9.235806 9.197253 9.088734 9.113758 9.078883 9.215016 9.154303 9.138616 INCHIKEY:YUPCLHHTUNDMAN-UHFFFAOYNA-N C 14H 26O 8 322.2 19.72 0.022110786 PI(18:2(9Z,12Z)/0:0)_RT1 7.810964 7.550023 6.132222 7.954672 7.306259 6.49633 8.40025 8.205526 8.054857 8.229453 8.31678 7.99752 7.806372 8.198872 8.156456 6.648794 8.102399 8.434633 6.838811 8.421091 INCHIKEY:SAHCQBPGXQFTRA-VJGPZIHTSA-N C 27H 49O 12P 596.3 8.33 0.73889554 16,17-DiHDPE_RT1 10.43557 10.14368 10.36511 10.40195 10.33837 10.42976 10.38403 10.33799 10.3583 10.2982 10.17758 10.40131 10.27432 10.45381 10.22997 10.2362 10.28957 INCHIKEY:YXQCSWUATWXVGK-ZYADFMMDSA-N C 22H 34O 4 362.2 13.33 0.4832868 1a,1b-dihomo-15-deoxy-delta-12,14-PGD2_RT3 10.24758 INCHIKEY:FGAVXMGIBNHPKY-PMRZYBNXSA-N C 22H 34O 4 362.2 11.43 0.46627465 Cluster of Acetyl-D-carnitine_RT2 8.231802 9.072865 8.915432 9.391406 9.398561 9.427838 6.25113 9.107171 9.136148 9.007476 9.474093 8.982794 9.056314 9.043916 9.037243 9.327078 INCHIKEY:RDHQFKQIGNGIED-QMMMGPOBSA-N C 9H 17NO 4 203.1 19 0.09114844 Cluster of Neryl arabinofuranosyl-glucoside 7.747633 7.983948 6.268286 7.910069 7.923312 8.218317 7.086371 7.669749 7.507913 7.826709 8.276622 8.006951 7.139238 6.877477 7.496 7.78341 7.019628 8.159325 7.073935 7.530608 7.743338 7.794902 7.235597 6.263204 INCHIKEY:AWDKYYYAAQQLEF-GHXNOFRVNA-N C 21H 36O 10 448.2 8.18 0.27862272 Cluster of Carthamidin 7.889539 8.075233 8.453681 7.249776 6.904305 7.528847 7.330095 7.620791 7.711634 7.41151 7.310376 7.492549 7.686977 7.247456 7.62641 7.140484 7.577707 7.550899 7.858765 7.917537 7.985902 7.277817 7.357525 6.753032 INCHIKEY:NPLTVGMLNDMOQE-UHFFFAOYSA-N C 15H 12O 6 288.1 6.39 0.001451794 12(13)Ep-9-KODE_RT1 8.485349 8.214003 8.240764 8.155746 8.269464 8.385368 8.400218 8.419271 8.206431 8.124599 5.460858 INCHIKEY:RCMABBHQYMBYKV-BUHFOSPRSA-N C 18H 30O 4 310.2 7.05 4.11E-04 Leucyl-Serine 7.518625 9.682258 7.403538 5.898744 5.754994 9.616453 9.802071 9.755884 5.964449 5.662595 8.903357 7.548048 7.621114 6.097373 7.390961 9.218101 7.075683 INCHIKEY:XGDCYUQSFDQISZ-UHFFFAOYSA-N C 9H 18N 2O 4 218.1 1.02 3.20E-06 4-Hydroxy-Benzotriazol 9.419102 9.536822 9.382038 9.644056 9.657593 9.65834 9.110681 9.038067 9.412681 9.65614 9.629269 9.565163 9.460008 9.242564 9.416151 9.656003 9.62178 9.621807 9.433802 9.451722 9.382999 9.692669 9.658964 9.60276 INCHIKEY:NPZTUJOABDZTLV-UHFFFAOYSA-N C 6H 5N 3O 135 19.89 5.82E-05 (1R,2R,4S,6R)-2,6-Fenchanediol 2-O-b-D-glucoside_RT1 7.918567 8.190142 7.63095 5.348971 5.61542 7.464225 6.503825 7.478909 7.581443 7.218669 7.476647 8.012193 7.823447 7.850648 7.425614 7.726404 7.421263 7.651452 INCHIKEY:ZXTOJNKDXKFQAG-UHFFFAOYSA-N C 16H 28O 7 332.2 6.73 0.004347055 beta,2-Dihydroxy-4,6-dimethoxy-3-methylchalcone_RT2 7.780445 8.12931 INCHIKEY:VDTALNHKFXTASW-ZROIWOOFSA-N C 18H 18O 5 314.1 11.66 0.5358142 Todatriol glucoside 6.41521 6.48584 6.314028 7.814972 7.912817 7.914792 6.534056 6.458778 6.187778 7.86968 7.890831 7.919588 6.404476 5.808352 5.97933 7.750747 7.857137 8.001108 6.268438 6.325933 6.954575 7.864465 7.548135 7.5698 INCHIKEY:OFPQILBGSKDVRR-UHFFFAOYNA-N C 17H 26O 10 390.2 5.15 1.69E-09 Norfuraneol 8.211099 8.055788 8.147223 7.360949 7.192283 6.256736 7.894572 7.988981 7.977346 4.850319 8.062709 7.826849 8.036796 6.519564 6.877294 8.055099 8.16038 8.07832 7.247919 7.589138 7.663021 INCHIKEY:DLVYTANECMRFGX-UHFFFAOYSA-N C 5H 6O 3 114 1.03 1.45E-06 1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol_RT4 8.625324 8.965834 8.775826 8.618686 9.048889 INCHIKEY:IXNRGYSRFBDZLB-UHFFFAOYNA-N C 13H 20O 5 256.1 20.34 0.5792632 N(6)-Carboxymethyllysine_RT1 6.996571 6.767698 6.740653 10.25469 10.25685 7.794664 6.901888 7.081377 6.883758 9.992746 10.13243 9.974072 6.905889 6.800041 6.903696 10.02277 6.964927 7.310292 6.936635 6.714479 6.702025 7.570279 7.282743 10.27021 INCHIKEY:NUXSIDPKKIEIMI-UHFFFAOYNA-N C 8H 16N 2O 4 204.1 1.02 0.003085782 2-Aminomuconic acid semialdehyde_RT2 7.343994 7.372474 7.610569 7.631663 7.959868 8.049929 8.00493 8.158613 7.506616 7.647481 7.792643 7.434709 INCHIKEY:QCGTZPZKJPTAEP-REDYYMJGSA-N C 6H 7NO 3 141 1.97 0.012451551 3Z,6Z,9Z-Octadecatrienyl acetate_RT1 7.772011 7.809393 7.933434 6.479148 6.152818 6.249577 7.948037 7.915556 7.854018 5.723378 5.386769 6.221886 7.912831 8.025606 7.909314 5.370803 5.878926 7.831968 7.798401 7.720851 6.444547 6.554995 6.213664 INCHIKEY:BNPSOFTUHIKBRZ-NWFXIAEYSA-N C 20H 34O 2 306.3 9.92 1.73E-10 Cluster of NCGC00180160-02!2-(3,4-dimethoxyphenoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol_RT2 8.267846 8.386519 8.162338 9.744474 9.643023 9.767898 8.643498 8.173629 8.218053 9.70675 9.671101 9.587225 8.189537 8.083636 8.079524 9.706925 9.69786 9.70328 8.156624 8.377686 8.443364 9.782592 9.596569 9.554001 INCHIKEY:BUKNGVJDVSRYIT-UHFFFAOYSA-N C 19H 28O 12 448.2 5.96 3.07E-12 1,2-Dehydro-alpha-cyperone_RT3 6.11472 7.212573 7.977633 6.424902 INCHIKEY:YFZICPBAKZACEG-UHFFFAOYNA-N C 15H 20O 216.2 24.1 0.6423373 Myristic acid_RT2 8.610033 8.605484 8.755907 8.333876 8.350297 8.396538 8.405667 8.696161 8.739589 6.959211 6.573656 8.418781 8.342358 8.673507 8.446878 7.259848 8.577199 8.168022 8.256393 8.231307 INCHIKEY:TUNFSRHWOTWDNC-UHFFFAOYSA-N C 14H 28O 2 228.2 15.06 5.95E-08 Cluster of 4,6-Tricosanedione 7.277301 7.394695 7.379905 7.797428 7.876935 7.824246 7.535501 7.258352 7.210432 7.996206 7.835852 7.935008 7.696531 7.375342 7.492655 8.008442 7.642942 7.605146 7.553563 7.705013 7.712879 7.77468 7.673622 7.602812 INCHIKEY:OSWNBDSFXXEWTJ-UHFFFAOYSA-N C 23H 44O 2 352.3 17.64 2.64E-04 Schottenol 3-glucoside_RT1 8.305281 8.313948 8.012861 8.272836 8.104927 7.896233 8.076818 8.134018 8.099954 8.201228 INCHIKEY:XWPUVGRUJWXYTP-UHFFFAOYSA-N C 35H 60O 6 576.4 13.67 0.004035535 Glycerol tripropanoate_RT3 9.308548 9.520882 INCHIKEY:YZWRNSARCRTXDS-UHFFFAOYSA-N C 12H 20O 6 260.1 17.78 0.5463939 Hovenidulcioside B2 6.720075 7.406604 7.144199 6.917262 INCHIKEY:ZWAMUWXPVAELPG-UHFFFAOYNA-N C 38H 60O 12 708.4 13.02 1.99E-06 (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside_RT2 8.478364 8.44572 8.429811 8.499481 8.223071 8.471112 8.678205 8.578711 8.489838 8.355202 8.509154 8.376191 8.330883 8.375268 8.247725 8.258361 8.176889 8.443556 8.578542 8.343202 8.262821 8.05682 8.122885 INCHIKEY:RQSHFEQQQBCYNX-ZZXKWVIFNA-N C 11H 20O 6 248.1 2.86 0.06832218 PA(17:0/18:2(9Z,12Z)) 8.646729 6.777962 6.246266 6.345269 6.433227 8.595466 6.706567 INCHIKEY:FAKFGVATVCJIPF-JKPSPTFZSA-N C 38H 71O 8P 686.5 15.85 0.04490263 Phlorisobutyrophenone 2-glucoside 7.976298 8.326424 8.180242 7.643137 7.91591 7.8556 7.731109 7.276079 7.378536 8.027217 8.076533 8.058605 INCHIKEY:PSBKCHXAPMSDFN-UHFFFAOYNA-N C 16H 22O 9 358.1 5.36 2.86E-10 Morphiceptin 7.672058 8.139081 7.633473 7.875052 INCHIKEY:LSQXZIUREIDSHZ-ZJZGAYNASA-N C 28H 35N 5O 5 521.3 8.88 0.065220885 14-HpODE_RT2 8.217298 8.011352 INCHIKEY:UNIRNFOYQCHZDZ-QWPOMPHKSA-N C 18H 32O 4 312.2 7.6 0.54690707 cis-3-Hexenyl b-primeveroside 8.016471 7.835352 7.972229 7.831701 7.615733 7.611219 7.715583 7.629277 7.621294 7.928369 7.936144 8.115992 INCHIKEY:NVTNXPADRDASMP-ARJAWSKDNA-N C 17H 30O 10 394.2 6.06 6.24E-10 4-Aminobenzoic acid hydrazide_RT4 9.359801 9.47422 9.370823 9.433228 9.594074 INCHIKEY:WPBZMCGPFHZRHJ-UHFFFAOYSA-N C 7H 9N 3O 151.1 16.23 0.47857428 Diethyl phthalate_RT7 9.078591 9.514042 9.517017 9.546078 9.265404 9.219287 9.512128 9.459827 9.095463 9.276328 9.592344 9.263807 9.295188 9.482006 9.461714 INCHIKEY:FLKPEMZONWLCSK-UHFFFAOYSA-N C 12H 14O 4 222.1 16.24 0.40437728 Pipericine 6.71627 7.463451 7.390921 6.664292 5.989205 7.258578 6.318458 6.534535 6.96826 6.282371 6.668301 6.265685 7.289138 6.996752 6.940623 7.310784 7.734025 6.354647 6.877991 6.023051 6.926641 6.560449 7.27701 INCHIKEY:QQCGKIZHTJLRNN-JUJVUSMPSA-N C 22H 41NO 335.3 15.34 0.6439886 Arabinonic acid_RT2 8.247699 8.20437 8.24882 7.64366 7.697657 7.3434 8.074541 8.24754 8.217228 7.411088 7.37587 7.542653 8.227081 8.210438 8.246638 7.669003 7.537651 7.582711 8.269289 8.19693 8.005921 7.840073 7.84132 7.752015 INCHIKEY:QXKAIJAYHKCRRA-JJYYJPOSSA-N C 5H 10O 6 166 0.97 1.89E-08 Tryptophyl-Lysine_RT4 7.621474 7.649374 7.773491 7.823871 7.646934 7.99751 7.828817 7.745999 7.873998 7.548457 7.645422 7.655214 INCHIKEY:DZHDVYLBNKMLMB-UHFFFAOYSA-N C 17H 24N 4O 3 332.2 20.55 7.59E-09 Asterlingulatoside D 7.746832 8.07454 7.871873 8.261864 8.243004 8.241151 7.461316 7.683683 7.652465 8.62756 8.315084 8.047053 7.844522 7.49054 7.803835 7.984155 8.210579 8.258663 7.795011 7.936326 8.067477 8.413829 8.459317 8.538759 INCHIKEY:ZXFNMDBLCLWZIE-UHFFFAOYNA-N C 57H 92O 25 1,176.60 9.33 4.90E-05 Propylene glycol stearate 6.442736 7.581695 6.400836 6.79953 6.082997 5.721491 6.549762 INCHIKEY:FKOKUHFZNIUSLW-UHFFFAOYNA-N C 21H 42O 3 342.3 19.9 0.004103788 Cluster of Hydroxyethyl glycine 7.961414 7.751018 7.787297 7.527314 7.383744 7.765489 7.819173 7.665219 7.81366 7.405529 7.522781 7.86328 7.861358 7.766439 7.856828 7.304554 7.179348 7.170741 7.87306 7.80585 7.720307 7.307958 7.30705 7.194206 INCHIKEY:XSISQURPIRTMAY-UHFFFAOYSA-N C 4H 9NO 3 119.1 1.01 4.22E-05 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid 8.206716 7.90175 8.092866 7.317847 6.373995 6.728415 7.971006 7.878343 7.87125 8.062359 8.005469 8.139285 6.225665 5.984506 8.177247 8.146105 8.061001 7.065866 7.561536 7.593291 INCHIKEY:FQHUAUMYHAJTDH-IMSDGWMTSA-N C 9H 16O 9 268.1 0.97 4.80E-10 1,5-Dibutyl methyl hydroxycitrate_RT2 8.778188 9.052992 8.942995 9.06168 INCHIKEY:JRMBFEKUMNWOIE-UHFFFAOYSA-N C 15H 26O 8 334.2 16.3 0.74591863 Moniliformin 7.266654 7.115767 7.16993 7.787464 7.816635 7.665996 7.225223 7.347457 7.302434 7.589527 7.345605 7.47119 7.542352 7.332053 7.482598 7.671431 7.514255 7.461952 7.376359 7.262582 7.204506 7.614345 7.387576 6.808452 INCHIKEY:KGPQKNJSZNXOPV-UHFFFAOYSA-N C 4H 2O 3 98 0.94 0.016240506 (1R,2R)-3-oxo-2-pentyl-cyclopentanebutanoic acid 6.787982 6.661245 6.581397 6.916696 6.968398 7.198837 6.772874 6.723078 6.459261 7.19322 6.992958 7.273936 6.596159 6.654394 6.782825 7.385953 7.296522 7.230115 6.650587 6.902579 6.884021 6.957074 6.757751 6.730371 INCHIKEY:MQWNXLZVXAQZES-VXGBXAGGSA-N C 14H 24O 3 240.2 11.21 5.07E-05 Bancroftinone 7.356091 7.223106 7.446496 7.139752 7.475728 7.41942 7.122063 7.387564 7.370104 7.080454 7.025838 6.99357 INCHIKEY:DUTVTRPNMVUOIS-UHFFFAOYSA-N C 11H 14O 4 210.1 9.48 1.69E-08 Melledonal A_RT1 7.776449 7.719718 7.901047 7.844005 7.634483 7.904758 8.037659 8.025479 7.887786 7.933585 8.135644 7.847801 7.725131 7.92532 7.92489 7.79323 7.922231 7.990385 8.046815 8.061039 8.122726 7.770504 7.838861 INCHIKEY:BYWJNFQCWYEWHX-UHFFFAOYNA-N C 23H 28O 8 432.2 7.99 0.6341689 Salithion 7.565722 7.676309 7.711363 7.532002 7.698046 7.714174 7.502803 7.390002 7.503616 7.538117 7.396794 7.492095 INCHIKEY:OUNSASXJZHBGAI-UHFFFAOYSA-N C 8H 9O 3PS 216 0.83 1.60E-10 alpha-Valerenol_RT3 8.145453 8.878515 8.919895 8.873717 8.897352 5.578999 8.662906 8.77113 8.724353 INCHIKEY:KIQXKOUFPHTUQS-CSKARUKUNA-N C 15H 24O 220.2 5.92 0.079148754 Diethyl phthalate_RT3 8.935055 9.009834 8.903077 9.482775 9.576405 INCHIKEY:FLKPEMZONWLCSK-UHFFFAOYSA-N C 12H 14O 4 222.1 12.99 0.02707083 NICOTINATE 7.483227 7.437154 7.467691 5.350119 5.753481 7.5979 7.404289 7.286598 6.087413 7.370058 7.311264 7.407881 5.885708 5.629556 7.355372 7.424133 7.309174 5.631199 6.016544 INCHIKEY:PVNIIMVLHYAWGP-UHFFFAOYSA-N C 6H 5NO 2 123 1.02 8.66E-08 PSF-A 8.088399 8.273132 8.083925 7.95836 7.848771 8.165069 8.173015 8.252068 5.60139 7.76343 8.018254 8.035881 INCHIKEY:VCBNPTWPJQLHQN-JYRVWZFONA-N C 23H 28O 10 464.2 5.8 4.33E-06 Butanedioic acid, 2-(4,4-dimethyl-2-methylenepentyl)-, 4-(2,3-dihydroxypropyl) ester_RT1 9.236979 INCHIKEY:PDBVROYGBMCLOY-UHFFFAOYSA-N C 15H 26O 6 302.2 12.93 0.46627465 5.alpha.-Androst-1-ene-3.beta.,17.beta.-diol 7.660799 6.505205 7.346926 6.333482 INCHIKEY:RZFGPAMUAXASRE-YSZCXEEOSA-N C 19H 30O 2 290.2 15.96 0.46665064 Tetraethylene glycol_RT1 8.272882 8.270419 8.177014 8.17208 7.722436 7.779052 8.274236 8.292495 8.166802 7.895773 7.706031 7.836825 8.292192 8.044365 8.212393 7.981002 7.923123 7.938001 8.291524 8.080709 8.326825 7.692382 8.427561 8.371936 INCHIKEY:UWHCKJMYHZGTIT-UHFFFAOYSA-N C 8H 18O 5 194.1 4.68 0.04902113 Serinyl-Hydroxyproline_RT1 7.205131 6.941442 6.943923 6.278699 6.191604 6.619063 7.641236 7.616137 7.774998 5.876491 5.406753 6.040384 7.539207 7.681767 7.597901 6.218037 5.757232 6.702616 7.3995 6.590601 6.329667 5.723359 5.605047 INCHIKEY:IISAHBYOIFITKV-UHFFFAOYSA-N C 8H 14N 2O 5 218.1 0.95 1.45E-06 PC(16:0/18:2(9Z,12Z))_RT2 5.942998 5.776752 7.547736 6.792634 5.546737 5.931795 5.960654 5.469187 INCHIKEY:JLPULHDHAOZNQI-ZTIMHPMXSA-N C 42H 80NO 8P 757.6 20.59 0.002999624 1-Hydroxyvitamin D3 3-D-glucopyranoside_RT3 6.301651 5.186729 7.51446 7.581041 7.627609 INCHIKEY:HVQXEPIFQWOABC-IORSAUDJSA-N C 33H 52O 8 576.4 13.65 4.81E-08 Nebularine 8.549316 8.333933 8.387115 7.639104 7.229695 6.905359 8.415443 8.663247 8.827048 6.625353 5.379444 5.921831 8.865837 8.302085 8.80956 7.010229 7.141101 5.55234 8.574626 8.437934 8.382423 7.820865 8.72074 8.197331 INCHIKEY:MRWXACSTFXYYMV-UHFFFAOYNA-N C 10H 12N 4O 4 252.1 0.99 4.64E-06 Ribothymidine_RT1 7.231827 6.910186 7.080866 9.331587 7.558862 9.434268 6.973146 7.472497 8.52707 9.327518 7.046752 6.979691 6.854332 INCHIKEY:DWRXFEITVBNRMK-AZRUVXNYSA-N C 10H 14N 2O 6 258.1 0.88 1.27E-04 Homocitric acid 7.289637 7.740587 7.753656 7.116081 7.233142 6.904666 6.937011 6.237866 7.034261 6.498513 5.983744 6.635123 6.631345 6.610533 5.685533 6.755116 6.177206 6.256876 7.738998 7.902089 8.038768 7.271616 7.569934 7.958457 INCHIKEY:XKJVEVRQMLKSMO-SSDOTTSWSA-N C 7H 10O 7 206 0.96 6.57E-05 Fructose_RT4 8.302777 INCHIKEY:BJHIKXHVCXFQLS-UYFOZJQFSA-N C 6H 12O 6 180.1 9.41 0.46627465 Pyridoxine 6.131724 6.379373 6.103189 6.944361 7.434002 6.600441 7.262654 7.324677 7.000836 7.048524 6.684973 7.080929 INCHIKEY:LXNHXLLTXMVWPM-UHFFFAOYSA-N C 8H 11NO 3 169.1 2.19 2.20E-08 Dinor-PGF2alpha_RT1 7.08256 6.909989 6.500236 7.087794 7.206464 7.011753 7.893116 7.934802 5.886765 5.214694 INCHIKEY:IDKLJIUIJUVJNR-XJEQWDHQSA-N C 18H 30O 5 326.2 6.53 1.42E-05 Dodecamethylcyclohexasiloxane_RT2 9.094162 INCHIKEY:IUMSDRXLFWAGNT-UHFFFAOYSA-N C 12H 36O 6Si 6 444.1 7.56 0.46627465 methyl 9-hydroperoxy-10,12,13,15-bisepidioxy-16E-octadecenoate_RT2 8.004131 8.293034 7.632164 8.503416 8.264447 8.407244 8.470993 7.924636 7.978524 8.522827 8.202226 8.586884 8.463226 7.734472 7.701372 8.665197 8.411189 8.454507 8.251345 8.451303 8.35755 8.224339 8.176609 8.354485 INCHIKEY:WBDZRMWZSZDXFJ-YCRREMRBSA-N C 19H 32O 8 388.2 14.22 0.09366856 2',4',alpha-Trihydroxy-4-methoxydihydrochalcone_RT2 8.146169 6.207067 7.840492 8.181448 8.443681 8.201661 8.625327 INCHIKEY:HCKOSOAGJKXJSO-OAHLLOKOSA-N C 16H 16O 5 288.1 9.03 3.95E-04 5-bromo-1-isopropyl-2,5a-dimethyl-decahydro-cyclopropa[a]inden-2-ol_RT1 8.805691 8.879658 INCHIKEY:WVVFQZGQVPKOMT-RBTXIFOQSA-N C 15H 24O 220.2 1.26 0.5564863 PA(20:3(8Z,11Z,14Z)/17:1(9Z)) 6.498135 5.964667 6.208451 4.766994 5.833157 6.908395 7.401993 6.93283 INCHIKEY:CKNWDJBAPJHCFC-CNYOGFCDSA-N C 40H 71O 8P 710.5 15.52 5.52E-04 Decamethylcyclopentasiloxane_RT8 9.103815 9.396469 INCHIKEY:XMSXQFUHVRWGNA-UHFFFAOYSA-N C 10H 30O 5Si 5 370.1 10.74 0.031489134 Cluster of O-sebacoylcarnitine_RT5 8.167216 8.064286 6.107449 8.285863 8.917292 8.393182 8.189851 8.111815 6.643463 8.469252 8.299954 8.480963 8.299347 5.80643 7.994799 8.532532 8.43149 8.111843 8.172501 8.20902 8.858661 8.263967 8.220349 INCHIKEY:GBFPILOKXGQZKW-UHFFFAOYSA-N C 17H 31NO 6 345.2 16.15 0.57386917 Armillaripin 7.283157 7.473589 7.611436 7.630293 7.733715 7.689576 7.339632 7.49049 7.375226 7.630661 7.631515 7.800568 7.469882 7.276297 7.594349 8.010961 7.788529 7.993302 7.599154 7.368703 7.215437 7.690368 7.685775 7.548919 INCHIKEY:BGKXQRPQNIXIMH-UHFFFAOYNA-N C 24H 30O 6 414.2 13.2 9.36E-04 (+)-15S-hydroxy-hexadecanoic acid_RT2 7.916402 7.777745 7.875785 7.478408 7.702317 7.854346 7.826632 7.792839 7.82653 7.397892 7.600983 7.229318 7.625891 7.6143 7.945177 7.169545 7.448658 7.582605 7.762767 7.827477 7.66659 7.65647 7.584115 7.085927 INCHIKEY:WQPQDBIUAFINBH-HNNXBMFYSA-N C 16H 32O 3 272.2 10.46 0.022608578 2-Ethylfuran_RT3 8.867839 9.241619 9.253895 8.51624 8.45437 INCHIKEY:HLPIHRDZBHXTFJ-UHFFFAOYSA-N C 6H 8O 96.1 5.87 0.20401894 formyl 2Z,4E,6Z-decatrienoate_RT2 7.718797 7.901491 7.562377 7.272317 INCHIKEY:DLNQRJFVXCCDKL-BGDVVUGTSA-N C 11H 16O 2 180.1 6.42 6.94E-08 (2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside] 7.568183 7.482967 7.716043 6.981545 6.909307 6.714943 6.687821 6.668429 7.577257 7.688667 7.669585 INCHIKEY:DANFNCOJRRFMIO-UHFFFAOYNA-N C 15H 28O 10 368.2 5.36 3.25E-12 11-deoxy-11-methylene-15-keto-PGD2_RT4 9.889586 10.03639 9.794394 9.948271 9.980673 9.953327 9.984392 9.941778 9.960863 9.956444 9.86911 9.817633 9.872682 9.913118 10.02942 9.969243 9.867517 9.836478 9.989712 9.966372 9.90062 INCHIKEY:SAAKCJFTIGHOEX-WQXLGBCHSA-N C 21H 32O 4 348.2 17.45 0.89316684 Trillin_RT1 7.957903 7.486876 INCHIKEY:WXMARHKAXWRNDM-GOZHUETASA-N C 33H 52O 8 576.4 9.26 0.5276477 S-Formylglutathione 8.206285 7.759368 8.180321 7.970435 7.935789 7.242374 7.200418 7.912367 8.039998 INCHIKEY:FHXAGOICBFGEBF-BQBZGAKWSA-N C 11H 17N 3O 7S 335.1 2.13 0.003819265 Cluster of 5-Heptyltetrahydro-2-oxo-3-furancarboxylic acid_RT4 8.848804 9.194566 9.1572 INCHIKEY:FCCIDBCBPCNABK-UHFFFAOYNA-N C 12H 20O 4 228.1 20.59 0.63555986 3a,17a-Dihydroxy-5b-androstane_RT1 6.310011 8.025249 6.562593 5.802863 6.310896 5.734581 6.162401 6.563654 7.6261 7.089427 5.942698 INCHIKEY:CBMYJHIOYJEBSB-ULTMTAQRSA-N C 19H 32O 2 292.2 16.57 0.002811 SQDG 36:6 7.162837 7.433595 7.508187 7.491625 7.261354 7.496228 7.38354 6.897758 7.321467 7.703979 7.762781 7.582131 INCHIKEY:ORHKMIGIMQOIMY-NOXZHUPESA-N C 45H 74O 12S 838.5 13.4 7.14E-09 Schottenol 3-glucoside_RT2 8.292932 INCHIKEY:XWPUVGRUJWXYTP-UHFFFAOYSA-N C 35H 60O 6 576.4 14.24 0.46627465 Gingerglycolipid B 8.060115 8.201277 8.256222 7.478606 7.458491 7.329888 8.211549 8.290311 8.238914 6.664947 6.83186 7.029852 8.175151 8.06945 8.121599 7.024776 7.411359 7.604401 8.126196 8.260191 8.408619 7.83588 7.921542 7.812442 INCHIKEY:UHISGSDYAIIBMO-HZJYTTRNNA-N C 33H 58O 14 678.4 11.73 5.69E-09 17a,21-Dihydroxypreg-nenolone_RT2 10.04619 INCHIKEY:JNHJGXQUDOYJAK-IYRCEVNGSA-N C 21H 32O 4 348.2 10.83 0.46627465 4-Hydroxy-benzenepropanedioate 7.278006 7.25405 6.953593 6.902489 6.751189 6.440511 6.204591 6.717502 5.883377 7.48364 7.423565 7.31273 INCHIKEY:LEOVWDSHDAVANJ-UHFFFAOYSA-N C 9H 8O 5 196 2.12 7.75E-10 Mycolipanolic acid (C28) 7.225142 6.786302 7.554576 7.714445 7.828434 7.753428 7.570399 7.252854 6.985202 6.234723 6.444993 INCHIKEY:NUZIOOXMVHJIKP-FWEHEUNISA-N C 28H 56O 3 440.4 18.85 3.44E-05 2-[(2E)-2-(Nitromethylidene)pyrrolidin-1-yl]acetonitrile_RT3 9.218721 INCHIKEY:UUBCVVUIZRGQQU-VOTSOKGWSA-N C 7H 9N 3O 2 167.1 14.85 0.46627465 13-HODE_RT1 8.050561 7.940156 7.725446 7.876943 7.755136 8.093089 7.748164 7.761857 7.889516 8.175597 7.813677 7.913095 INCHIKEY:HNICUWMFWZBIFP-KDFHGORWSA-N C 18H 32O 3 296.2 7.54 3.82E-06 Dimetan_RT1 7.647654 7.558473 8.929231 7.907129 8.242931 8.641521 7.697947 7.637822 8.625891 7.937613 7.954866 9.212437 8.806559 8.783573 8.789435 7.548069 7.658655 7.457278 7.945838 7.747395 7.816924 INCHIKEY:ITEQSCBLCCNACE-UHFFFAOYSA-N C 11H 17NO 3 211.1 1.03 0.1638902 Sabinene 8.560242 7.041177 INCHIKEY:NDVASEGYNIMXJL-UHFFFAOYSA-N C 10H 16 136.1 23.22 0.49478322 18-nonadecynoic acid_RT2 8.317107 6.561238 7.397716 8.185987 7.121293 8.432333 8.603997 INCHIKEY:KZVSOXSKIQOJLZ-UHFFFAOYSA-N C 19H 34O 2 294.3 14.9 0.017600244 Radium bromide 7.29226 7.049144 6.887725 7.308107 7.188661 7.308626 INCHIKEY:UHKMHUJOEVZQSV-UHFFFAOYSA-M BrRa 280.9 1.22 6.26E-09 Cluster of beta-Ionol_RT2 7.452277 7.470697 6.725782 8.700453 8.093155 7.685374 8.442136 9.582696 INCHIKEY:CNOPDZWOYFOHGN-BQYQJAHWNA-N C 13H 22O 194.2 4.97 0.0546032 6,10,14-octadecatrienoic acid_RT1 7.795016 7.743288 7.659553 7.662353 7.442959 7.653312 7.654322 7.800874 7.599545 7.702095 7.815619 7.603881 INCHIKEY:QWIGRJKFODXCPT-UJIFBZJGSA-N C 18H 30O 2 278.2 7.54 1.53E-09 n-Dodecylamine_RT1 8.317538 8.184358 8.10756 8.266988 8.349641 8.365331 8.300714 8.131836 8.22964 8.416809 8.214416 8.374062 7.891056 7.8115 8.451015 8.291836 8.293173 8.158066 8.230721 8.308054 7.858617 8.129256 8.107416 INCHIKEY:JRBPAEWTRLWTQC-UHFFFAOYSA-N C 12H 27N 185.2 1.68 1.30E-04 Alliosterol 1-rhamnoside 16-galactoside 7.56066 7.678027 7.531599 6.867508 7.580245 7.301557 7.397098 7.079412 7.433029 5.261021 7.696385 7.500052 7.345717 INCHIKEY:UFOUZKFFEDCDRA-UHFFFAOYSA-N C 39H 66O 13 742.5 8.9 6.83E-14 3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene_RT9 7.006707 5.840134 7.740311 8.555195 5.609684 INCHIKEY:RRPFGKUHEMWGSW-RYNMLCPOSA-N C 13H 20 176.2 14.11 0.0101642 Cluster of 14,15-LTA4_RT2 7.835588 8.321214 7.204109 6.448999 6.155385 5.920029 6.944145 6.767867 INCHIKEY:URDQSJSEGRMOIT-FDMWOPBLSA-N C 20H 30O 3 318.2 11.57 0.07607463 Ethylcyclohexane_RT1 9.137077 8.757362 8.682395 INCHIKEY:IIEWJVIFRVWJOD-UHFFFAOYSA-N C 8H 16 112.1 19.12 0.6148937 4-Methylumbelliferyl .beta.-D-glucuronide_RT2 6.883769 6.768588 6.38482 6.79857 6.33969 6.354762 5.383097 6.686222 5.009223 7.310478 7.250955 7.15391 INCHIKEY:ARQXEQLMMNGFDU-JHZZJYKESA-N C 16H 16O 9 352.1 3.25 5.65E-08 Sulfamisterin 6.185496 7.485502 7.037327 7.721843 7.675808 6.848629 6.825912 6.90304 6.83762 7.798555 7.757943 7.737915 INCHIKEY:PGDNRSKECWNWIQ-ZFNKBKEPSA-M C 19H 36NNaO 8S 461.2 13.53 5.63E-07 3-hydroxy-cis-5-octenoylcarnitine_RT5 9.589936 8.836069 INCHIKEY:YVCSXKPTXFIUHA-SREVYHEPSA-N C 15H 27NO 5 301.2 19.04 0.51365745 Fagopyritol A1_RT11 7.717897 INCHIKEY:VCWMRQDBPZKXKG-UHFFFAOYNA-N C 12H 22O 11 342.1 23.12 0.46627465 4,14-dimethyl-hexadecanoic acid_RT1 7.678964 8.031473 INCHIKEY:BVGAZFZXQVVCMI-UHFFFAOYSA-N C 18H 36O 2 284.3 10.38 0.53555036 Candesartan N2-glucuronide_RT2 6.987686 6.842735 7.216039 6.604907 7.415214 6.938666 6.917432 7.268607 7.247298 7.129106 6.76707 6.835184 INCHIKEY:RGWIRVSYWBHDIC-XOEMIVIESA-N C 30H 28N 6O 9 616.2 11.97 1.68E-05 6-[5]-ladderane-1-hexanol 7.442741 7.267967 7.521975 7.710888 7.556987 7.414692 7.373746 7.580195 7.568596 7.68493 7.731259 7.75964 INCHIKEY:MFSSFGRNGHJJLI-UHFFFAOYSA-N C 18H 28O 260.2 15.19 1.74E-09 Oleyl acetate_RT1 7.378124 7.195063 7.406175 5.650181 6.298192 7.004415 6.06801 7.150485 7.512655 6.317703 4.974451 6.141026 7.556095 7.273923 7.475764 5.380829 6.039608 6.237249 7.521986 7.670207 7.131274 6.74472 6.825243 6.914107 INCHIKEY:GYGAZRPDUOHMAF-ZHACJKMWSA-N C 20H 38O 2 310.3 11.99 0.001904616 3-Hydroxy-1-phenyl-1-heptadecanone 5.820452 8.041833 7.979744 INCHIKEY:ACRYOVXDWCIPCZ-UHFFFAOYNA-N C 23H 38O 2 346.3 16.33 0.011636881 24-northornasterol A_RT6 8.623758 INCHIKEY:YYSZRBSSGDXVTR-OWTHIMASSA-N C 26H 42O 4 418.3 14.89 0.46627465 (Z)-Resveratrol 3,4'-diglucoside 6.786616 6.829878 7.153785 6.97263 7.477354 7.028333 6.761469 6.983035 6.909781 6.608419 6.330326 6.185406 INCHIKEY:YGQPMDDXSJHKJT-UPHRSURJNA-N C 26H 32O 13 552.2 7.5 4.21E-09 Tetrahydrobiopterin 7.564607 7.356313 7.372689 7.302139 7.461619 7.309597 7.395148 7.178382 7.641416 7.668796 7.644126 7.777531 INCHIKEY:FNKQXYHWGSIFBK-UHFFFAOYSA-N C 9H 15N 5O 3 241.1 2.36 2.23E-08 (4E,8E,9Me-d19:2)sphingosine_RT1 8.353105 INCHIKEY:QCUHPIBMMDIRKL-JWBJMZHVSA-N C 19H 37NO 2 311.3 14.14 0.46627465 4,6,11-hexadecatrienal_RT9 9.012081 INCHIKEY:FEMMLZBDOKRYQM-ONVRLIGQSA-N C 16H 26O 234.2 27.68 0.46627465 Ethyl propyl disulfide 8.203793 8.259474 8.991881 8.982976 7.681021 9.009712 8.980844 8.957003 8.181171 8.167232 8.988955 9.009208 7.81844 8.230585 8.096753 8.980339 8.924622 INCHIKEY:SNGRPWPVGSSZGV-UHFFFAOYSA-N C 5H 12S 2 136 19.82 0.1932969 Velcorin_RT2 7.637704 8.997913 7.869226 7.615335 9.054929 9.190874 8.010056 7.635862 6.880566 7.412536 8.771844 8.783158 8.289087 7.226632 7.748579 7.578317 7.927472 9.029561 8.796619 7.667998 7.556893 7.715948 INCHIKEY:GZDFHIJNHHMENY-UHFFFAOYSA-N C 4H 6O 5 134 1.26 0.034932658 2-Butylfuran 6.80424 8.725699 6.303855 8.484791 8.569453 8.426477 8.437399 6.726287 6.935467 8.449869 8.47824 8.447148 6.894831 6.864068 6.826043 7.313583 7.243408 8.525167 6.810267 8.513265 8.26722 8.359114 8.498386 8.422445 INCHIKEY:NWZIYQNUCXUJJJ-UHFFFAOYSA-N C 8H 12O 124.1 9.72 0.074318774 (24S)-1alpha,24-dihydroxy-22-oxa-20-epivitamin D3 / (24S)-1alpha,24-dihydroxy-22-oxa-20-epicholecalciferol_RT8 8.924853 INCHIKEY:QBLPQGCPHVNTFS-HNDNRCAWSA-N C 26H 42O 4 418.3 21.97 0.46627465 4-Aminobenzoic acid hydrazide_RT7 9.647298 9.550379 9.449133 9.627565 9.600389 9.432414 9.684811 INCHIKEY:WPBZMCGPFHZRHJ-UHFFFAOYSA-N C 7H 9N 3O 151.1 20.54 0.6919755 Cinncassiol D2 glucoside 5.683105 7.243757 6.782187 6.89614 6.692789 7.365009 6.814446 7.374607 INCHIKEY:UPEGWQJBOXUCSZ-UHFFFAOYNA-N C 26H 42O 11 530.3 9.1 0.003871781 FA 18:0_RT4 6.091817 6.472082 5.899131 7.53712 INCHIKEY:QIQXTHQIDYTFRH-UHFFFAOYSA-N C 18H 36O 2 284.3 21.96 0.21626817 2-Methylpropyl hexanoate 9.036728 8.694751 8.761216 9.316622 9.33374 9.348048 6.474452 6.78742 8.378199 9.347744 9.346102 9.263988 8.691379 6.557653 7.179008 9.394748 9.293484 9.390608 8.777425 8.898587 8.708025 9.333757 9.32489 9.27759 INCHIKEY:UXUPPWPIGVTVQI-UHFFFAOYSA-N C 10H 20O 2 172.1 7.12 3.14E-04 Methyl isopentyl disulfide_RT2 8.956764 8.946415 9.031618 9.321028 9.592055 8.813171 8.591125 9.348738 9.545502 9.282854 8.904034 8.214108 8.866499 8.779645 8.889627 8.717837 9.338044 INCHIKEY:XTTOMWDBKHINLK-UHFFFAOYSA-N C 6H 14S 2 150.1 19.63 0.05664486 gamma-Glutamyl-beta-cyanoalanine_RT1 7.600291 7.596066 7.702618 INCHIKEY:QUAADUAOVLZBJM-IOMOGOHMNA-N C 9H 13N 3O 5 243.1 1.04 0.65484554 2,6-Diisopropyl-3-methylphenol_RT3 7.552854 INCHIKEY:KEGGEHPMMDYTGB-UHFFFAOYSA-N C 13H 20O 192.2 23.97 0.46627465 Fukinone_RT5 8.608174 8.584026 INCHIKEY:HMLGXKHWABZSIS-UHFFFAOYNA-N C 15H 24O 220.2 22.16 0.55851465 7-hydroxymethotrexate 9.315126 9.06519 9.033882 9.373981 9.455678 9.453496 9.206737 9.189105 9.113502 9.20541 9.256977 9.116391 9.026922 9.050029 9.196885 8.97002 8.505392 9.277192 9.295306 9.048769 9.094893 9.470515 9.524331 9.518668 INCHIKEY:HODZDDDNGRLGSI-LDGXTIHJNA-N C 20H 22N 8O 6 470.2 1 0.010709251 PI(O-18:0/0:0) 9.510765 9.533693 9.251575 7.854283 7.963925 7.949068 9.266049 9.10117 9.004683 7.856948 7.710773 7.879583 8.348866 8.195936 8.215176 7.831487 7.673337 7.534749 8.925667 8.79082 8.685844 7.581759 7.531493 7.666669 INCHIKEY:BDLQBUDICUCZRI-RDGQAVELSA-N C 27H 55O 11P 586.3 16.47 1.60E-12 Aspartyl-Gamma-glutamate 9.725951 7.56287 7.658392 7.519259 7.650514 9.953313 9.709658 7.962707 9.857729 9.819854 9.82071 8.128311 8.860471 7.927908 9.874574 7.732893 7.390993 7.838988 9.840565 7.427908 7.160091 7.168919 6.691317 INCHIKEY:BEVYCXGDASRHRK-UHFFFAOYSA-N C 9H 15N 3O 6 261.1 0.88 0.13515608 Butanedioic acid, 2-(4,4-dimethyl-2-methylenepentyl)-, 4-(2,3-dihydroxypropyl) ester_RT2 9.107379 INCHIKEY:PDBVROYGBMCLOY-UHFFFAOYSA-N C 15H 26O 6 302.2 14.15 0.46627465 Pseudoprotogracillin 6.170148 5.818968 6.442391 7.618822 7.686742 7.705914 6.13414 6.013983 7.7709 7.910619 7.926781 6.427256 7.308128 6.67271 7.770225 7.720809 7.87971 5.880572 6.341412 7.115075 7.927828 7.533432 7.861297 INCHIKEY:NRLDFEXARSJLFF-DHCZVXRMSA-N C 52H 86O 22 1,062.60 9.15 1.31E-06 Candesartan O-glucuronide_RT1 6.884181 7.350398 7.004842 7.075697 7.809534 7.868505 7.15025 7.132965 7.105037 7.900167 7.910493 7.441968 6.627104 6.729949 6.765967 7.795955 7.929719 8.15483 7.086385 7.053969 7.016751 8.235291 7.998808 7.881785 INCHIKEY:IQMPSFXZXNRDMY-QJQVECKKNA-N C 30H 28N 6O 9 616.2 6.19 8.49E-06 1,8-Octanedithiol_RT3 9.245039 9.298425 9.199133 9.533104 9.561986 9.5593 9.065001 8.972365 9.140326 9.540168 9.510375 9.463232 9.300159 8.967768 9.214737 9.549861 9.543148 9.548487 9.176138 9.269947 9.150204 9.582597 9.544248 9.499907 INCHIKEY:PGTWZHXOSWQKCY-UHFFFAOYSA-N C 8H 18S 2 178.1 19.7 5.10E-07 Sterculic acid_RT4 7.632465 5.974648 7.605078 6.724212 6.668107 6.878013 6.846171 7.33707 7.946448 INCHIKEY:PQRKPYLNZGDCFH-UHFFFAOYSA-N C 19H 34O 2 294.3 20.56 0.051904585 (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside_RT4 7.439844 7.229063 7.396442 7.446844 7.551017 7.599681 7.332599 7.234114 7.324864 7.603391 7.493717 7.587291 7.468692 7.372906 7.367504 7.677754 7.675749 7.740342 7.3824 7.339315 7.427651 7.37484 7.444824 7.430898 INCHIKEY:RQSHFEQQQBCYNX-ZZXKWVIFNA-N C 11H 20O 6 248.1 7.03 1.94E-05 Dodecamethylcyclohexasiloxane_RT3 8.573474 8.568709 8.453024 8.67702 8.675615 8.672369 9.108514 9.167356 8.484499 8.759468 8.72813 8.663656 8.561777 8.443098 8.500871 8.728948 8.590064 8.493291 9.266445 8.519623 8.622914 8.58456 8.535041 8.569894 INCHIKEY:IUMSDRXLFWAGNT-UHFFFAOYSA-N C 12H 36O 6Si 6 444.1 17.98 0.23641962 3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene_RT6 7.691393 INCHIKEY:RRPFGKUHEMWGSW-RYNMLCPOSA-N C 13H 20 176.2 8.97 0.46627465 Hexadecyl ferulate_RT7 6.915949 6.731706 7.247476 7.147157 6.981349 7.279701 6.568558 6.513122 7.250528 7.434821 7.490225 7.331986 6.762352 7.040276 7.372585 6.681159 6.872009 7.253366 7.240756 5.36639 6.127604 5.462571 INCHIKEY:ZISDTRGMDDVTKY-ZZEZOPTASA-N C 26H 42O 4 418.3 20.11 0.043924168 S-(2-carboxypropyl)-Cysteamine 7.221139 8.335658 8.63813 8.84174 7.597297 7.597503 8.742583 8.843726 8.804603 5.762509 5.723641 8.530475 8.402675 8.674494 5.247995 7.195714 8.422938 8.666029 8.024395 INCHIKEY:UFRVABODKAYFCB-UHFFFAOYSA-N C 6H 13NO 2S 163.1 1.29 1.91E-04 7Z,11Z,13E-Hexadecatrienal_RT1 8.615595 8.748809 INCHIKEY:SXCDAEFYAJTNJF-YURISSCBSA-N C 16H 26O 234.2 0.72 0.5525871 12(13)Ep-9-KODE_RT3 8.531108 8.385923 INCHIKEY:RCMABBHQYMBYKV-BUHFOSPRSA-N C 18H 30O 4 310.2 8.42 0.5516914 1-Methylinosine 7.790962 7.566667 7.572264 5.705373 7.619814 7.395955 7.471732 5.854932 5.57635 7.646998 7.674539 7.721964 5.695096 7.787081 7.760938 7.620394 5.71861 6.610372 6.06909 INCHIKEY:WJNGQIYEQLPJMN-IOSLPCCCSA-N C 11H 14N 4O 5 282.1 0.97 1.52E-10 L-HISTIDINE_RT1 8.323594 8.203216 8.494523 8.576216 8.900409 8.41722 8.437381 8.68276 8.578989 8.834955 8.678313 8.456251 8.569364 8.704037 8.47197 8.739782 8.491829 8.402086 8.201619 8.525407 8.55218 8.452003 INCHIKEY:HNDVDQJCIGZPNO-UHFFFAOYSA-N C 6H 9N 3O 2 155.1 1.41 0.19386514 2-Acetyl-1-ethylpyrrole_RT2 8.004651 8.433152 8.657184 8.230509 INCHIKEY:HQADRFRTIALOCB-UHFFFAOYSA-N C 8H 11NO 137.1 7.26 0.16251533 gamma-Glutamyl-beta-cyanoalanine_RT2 8.218405 6.169843 8.828979 8.550082 8.665807 7.757767 8.752497 8.078412 8.394688 5.324217 INCHIKEY:QUAADUAOVLZBJM-IOMOGOHMNA-N C 9H 13N 3O 5 243.1 1.84 0.02106466 5,4'-Dihydroxy-3,7,3'-trimethoxy-6,8-dimethylflavone 6.749062 6.219428 6.852279 5.967837 6.571109 6.97996 6.787848 6.425526 6.953227 6.593129 5.609515 5.453222 INCHIKEY:BTLJJJSGZVZCGB-UHFFFAOYSA-N C 20H 20O 7 372.1 10.78 5.47E-06 Glutaconylcarnitine 6.849469 6.360412 6.746471 7.320265 7.648339 7.731631 6.83189 7.223588 7.054208 7.123171 7.713881 7.604928 6.457254 6.550634 6.683436 7.056626 7.040538 7.3301 6.424381 5.636542 7.497756 7.432774 7.462544 INCHIKEY:JXVUHLILXGZLFR-DNQSNQRASA-N C 12H 19NO 6 273.1 0.98 8.39E-06 2,4,6-Triethyl-1,3,5-oxadithiane 8.489205 7.378376 8.529531 9.020336 9.086373 9.058832 9.061913 9.043646 9.025297 7.87203 9.035657 9.028177 9.009097 7.954432 7.762784 9.036409 9.039192 8.971377 INCHIKEY:GQNYEPIOQFSEAZ-UHFFFAOYNA-N C 9H 18OS 2 206.1 19.43 7.30E-07 Physoperuvine 8.585067 7.230223 7.974112 INCHIKEY:BKWVNPXVPQOROM-MBPFSUDVNA-N C 8H 15NO 141.1 21.09 0.32659543 Macrourone C_RT1 8.266854 5.965922 8.670503 8.068923 8.372932 6.459405 8.295208 8.338643 7.870224 6.270313 8.221792 8.411938 8.196911 8.306795 8.586292 8.319494 7.495765 INCHIKEY:MSLVKOCWDVHASC-XBPZWBIKSA-N C 30H 36O 6 492.3 10.34 0.20631677 10-hydroxy-16-oxo-hexadecanoic acid_RT3 7.818525 7.433577 7.737078 6.971591 7.006803 7.075809 7.560717 7.66849 7.510448 6.49647 6.691978 6.700083 7.056336 6.803193 7.659742 6.358896 6.457773 6.669744 7.230935 7.466524 7.336606 6.75842 6.825338 6.714678 INCHIKEY:VGISDMZERQFDDQ-UHFFFAOYSA-N C 16H 30O 4 286.2 10.46 5.94E-06 Cluster of 1,5-Dibutyl methyl hydroxycitrate_RT4 8.659683 8.908081 9.18097 8.59691 8.965776 INCHIKEY:JRMBFEKUMNWOIE-UHFFFAOYSA-N C 15H 26O 8 334.2 18.59 0.46973607 8-iso-PGE2 7.870308 7.492826 7.447996 7.591148 7.569355 7.832934 7.732108 7.887194 7.950652 7.734386 7.481299 7.180385 INCHIKEY:XEYBRNLFEZDVAW-CLQOMRTCSA-N C 20H 32O 5 352.2 6.46 1.27E-07 (9S,13S)-1a,1b-dihomo-jasmonic acid_RT2 6.845927 8.238317 6.105276 8.293401 8.406505 8.374023 8.227785 6.711673 6.729668 8.410389 8.398634 8.381382 8.415619 5.812757 6.919472 8.519995 8.071779 8.449756 8.18252 8.177275 8.29427 7.177549 8.261476 INCHIKEY:LVQJNKFFJNUFNY-WGPFEIJOSA-N C 14H 22O 3 238.2 12.44 0.27931833 Hydralazine_RT2 9.262024 9.355515 9.250079 9.556543 9.562922 9.568105 8.923549 9.092032 9.241107 9.562434 9.52515 9.477264 9.345287 9.130075 9.295883 9.563232 9.538399 9.528322 9.29658 9.331059 9.242239 9.600301 9.560699 9.517479 INCHIKEY:RPTUSVTUFVMDQK-UHFFFAOYSA-N C 8H 8N 4 160.1 19.82 2.95E-06 cis-3-Hexenyl benzoate_RT2 7.307223 7.310448 7.242124 7.516935 7.425016 7.525232 7.374404 7.290694 7.345687 7.544437 7.524418 7.615822 7.408373 7.406101 7.397246 7.557553 7.513667 7.592082 7.365201 7.402606 7.347768 7.424274 7.525799 7.403868 INCHIKEY:BCOXBEHFBZOJJZ-ARJAWSKDSA-N C 13H 16O 2 204.1 9.65 4.56E-06 DEAE-cellulose_RT10 5.637494 8.601151 8.085775 8.256526 7.674057 5.925179 7.869664 6.596285 8.029016 8.0072 7.925992 7.941658 INCHIKEY:GUBGYTABKSRVRQ-DXMLBZTGNA-N C 12H 22O 11 342.1 21.32 0.006435961 Alpha-dihydroartemisinin_RT1 8.779993 INCHIKEY:BJDCWCLMFKKGEE-KXTPALSWSA-N C 15H 24O 5 284.2 16.3 0.46627465 1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol_RT2 8.50738 8.918282 8.745063 8.574929 8.687781 8.981413 8.743468 8.769159 8.806803 8.776753 8.784739 INCHIKEY:IXNRGYSRFBDZLB-UHFFFAOYNA-N C 13H 20O 5 256.1 18.96 0.10978821 Gingerglycolipid C 7.271284 7.497718 7.329349 7.41766 7.457279 7.581872 7.597965 7.151291 7.288547 7.195601 7.724709 7.81577 5.943543 5.519663 INCHIKEY:VROZOADUAPWACT-KTKRTIGZNA-N C 33H 60O 14 680.4 12.41 5.26E-12 Cluster of Dihydro-alpha-ionone_RT3 8.859305 INCHIKEY:JHJCHCSUEGPIGE-LBPRGKRZSA-N C 13H 22O 194.2 8.24 0.46627465 Cluster of 2,3-di-0-hexanoyl-alpha-glucopyranose_RT3 8.050385 7.997037 7.929448 8.134749 8.879971 8.185707 8.107189 8.042931 7.937315 7.93592 7.960536 7.948385 INCHIKEY:SLOAWEZLWSROFF-UHFFFAOYSA-N C 18H 32O 8 376.2 20.22 6.35E-05 6S-methyl-octanoic acid_RT4 9.205771 9.160014 INCHIKEY:GPOPHQSTNHUENT-QMMMGPOBSA-N C 9H 18O 2 158.1 23.31 0.55783194 Benzenamine, 5-(1,1-dimethylethyl)-4-methoxy-2-methyl-3-nitro- 6.901019 7.591613 7.71203 INCHIKEY:ACLWXZYDQMCXTC-UHFFFAOYSA-N C 12H 18N 2O 3 238.1 5.76 0.016245402 Trp-Pro-Arg 6.553059 5.81627 7.604795 8.162204 6.927153 7.076835 INCHIKEY:UHXOYRWHIQZAKV-UHFFFAOYSA-N C 22H 31N 7O 4 457.2 9.22 2.68E-04 2,4,7-tridecatrienal_RT2 7.631819 INCHIKEY:BIXIZZVISIZZDM-NRSJTBBXSA-N C 13H 20O 192.2 8.24 0.46627465 Phosphatidylethanolamine 18:1-18:2_RT1 6.797876 7.183966 7.369912 7.180075 7.333623 7.634236 6.871626 6.878273 5.604019 7.354978 7.4833 INCHIKEY:SDQYMWWODQDLBO-XBCPOCNBSA-N C 41H 76NO 8P 741.5 14.41 1.51E-04 4-Methyl-1-hepten-3-one_RT3 7.559949 7.840705 8.310568 5.594047 8.803972 7.393913 7.918127 5.252315 8.003789 INCHIKEY:FMZDFRXBZBPNSU-UHFFFAOYSA-N C 8H 14O 126.1 24.29 0.1096847 PI(18:1(9Z)/0:0)_RT3 7.622475 8.482009 8.127344 INCHIKEY:UGDOFRYHDCDVHD-UCYWEKOQSA-N C 27H 51O 12P 598.3 9.25 0.6053751 Cluster of 2-Carboxy-5,7-dimethyl-4-octanolide_RT5 9.767892 9.338671 9.386069 9.409395 9.469402 9.417502 9.814793 9.298912 9.248735 9.331724 9.277328 9.322161 INCHIKEY:FEFSWWMYJINUMK-UHFFFAOYNA-N C 11H 18O 4 214.1 18.97 0.6033719 NCGC00380956-01!(E)-9-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-4-enoic acid_RT2 7.905896 7.874411 7.871313 8.068403 7.958005 8.035769 7.761377 7.823775 7.826259 INCHIKEY:LOXLRESYSNWIMK-DUXPYHPUSA-N C 16H 28O 9 364.2 19.35 6.01E-06 Cluster of Acetyl-D-carnitine_RT3 8.901212 9.014524 8.91878 9.165823 9.073953 9.383876 9.080718 9.066543 9.406644 9.069098 7.616748 INCHIKEY:RDHQFKQIGNGIED-QMMMGPOBSA-N C 9H 17NO 4 203.1 20.72 0.018888166 Cluster of Ethyl menthane carboxamide_RT4 7.846279 6.642692 8.875772 8.206556 9.427921 7.891089 7.687644 7.690943 INCHIKEY:VUNOFAIHSALQQH-UHFFFAOYSA-N C 13H 25NO 211.2 23.25 0.11434238 Nepetariaside_RT1 8.151088 8.126615 8.209021 8.240255 8.165943 7.991282 8.123689 8.073098 8.145103 INCHIKEY:NCBSGBLITRBNGW-UHFFFAOYSA-N C 16H 28O 8 348.2 19.82 0.014412543 Dinoravicholic acid 6.319084 6.804119 6.305406 7.607711 7.241473 6.887163 6.091793 6.566875 6.999519 7.667272 6.989247 7.186128 INCHIKEY:UWRHWTPWCRRHDI-ZKTFRNAESA-N C 22H 36O 5 380.3 15.67 1.24E-06 N-(tert-Butyl)benzenesulfonamide_RT2 9.485057 INCHIKEY:FFUBXANSXRGVKW-UHFFFAOYSA-N C 10H 15NO 2S 213.1 24.35 0.46627465 N-(tert-Butyl)benzenesulfonamide_RT3 9.483603 9.581987 9.402732 9.542471 9.559447 9.530169 INCHIKEY:FFUBXANSXRGVKW-UHFFFAOYSA-N C 10H 15NO 2S 213.1 24.88 0.006906582 Riesling acetal 7.192854 6.314631 7.074797 7.101664 6.633056 6.896251 6.410475 5.798248 6.089358 7.024797 7.32333 7.770247 INCHIKEY:SJZGKFZUNCXEEW-UHFFFAOYNA-N C 13H 22O 3 226.2 6.07 7.66E-08 Leonuriside A 7.274831 7.432768 7.328314 7.073558 7.190455 7.059101 7.01577 7.339853 7.245452 7.108969 7.410317 7.209707 7.10413 7.21174 7.15643 7.129897 7.363971 7.348084 7.202001 7.272919 7.529197 7.182797 6.896356 6.661809 INCHIKEY:NOQYJICHFNSIFZ-UHFFFAOYNA-N C 14H 20O 9 332.1 4.89 0.050148044 SQDG 36:5 7.175863 7.519575 7.272014 7.816515 7.251253 7.652995 7.398437 6.848274 6.956409 7.711952 7.528765 7.597871 INCHIKEY:NMEIWNDUUGIEPU-FPXUHMESSA-N C 45H 76O 12S 840.5 13.72 1.14E-07 cis-2-Methylaconitate 5.950267 6.425532 5.94297 6.766272 7.129278 INCHIKEY:NUZLRKBHOBPTQV-ARJAWSKDSA-N C 7H 8O 6 188 1.02 0.002178216 L-2,3-Dihydrodipicolinate 6.857532 6.790202 7.05218 7.507699 7.482117 7.651788 6.50765 6.89078 6.323953 7.501578 7.604713 7.422364 6.456275 5.67169 7.43568 7.204597 7.370836 6.622306 6.354741 6.73447 7.50776 7.345585 7.152303 INCHIKEY:UWOCFOFVIBZJGH-UHFFFAOYSA-N C 7H 7NO 4 169 0.81 3.07E-06 Cluster of (6RS)-22-oxo-23,24,25,26,27-pentanorvitamin D3 6,19-sulfur dioxide adduct / (6RS)-22-oxo-23,24,25,26,27-pentanorcholecalciferol 6,19-sulfur dioxide adduct_RT5 8.402126 9.017231 8.788453 8.511647 8.302958 8.418953 INCHIKEY:QPAPCSSCGKZVEI-RMZXUFQGSA-N C 22H 32O 4S 392.2 20.64 0.3215323 Cluster of 3,4-Methylenesebacic acid_RT5 8.505007 8.57688 8.393363 9.054562 8.765352 8.894191 8.622637 8.487734 8.49982 8.906188 8.593527 8.492881 8.537761 9.003023 8.870243 8.930555 8.57984 8.637219 8.990107 8.765432 8.664291 8.69468 INCHIKEY:YVOCTABTPCVYNG-UHFFFAOYSA-N C 12H 18O 4 226.1 20.39 0.02755279 NCGC00380956-01!(E)-9-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-4-enoic acid_RT1 8.042576 8.011871 7.953031 INCHIKEY:LOXLRESYSNWIMK-DUXPYHPUSA-N C 16H 28O 9 364.2 18.73 0.05821358 (20S)-1alpha,20,25-trihydroxy-24-norvitamin D3/(20S)-1alpha,20,25-trihydroxy-24-norcholecalciferol_RT11 8.99526 8.595729 INCHIKEY:LZTXMVHOUSVQPL-XLDAUDPLSA-N C 26H 42O 4 418.3 25.61 0.5322557 Cluster of 7-hydroxygranisetron_RT1 8.551547 8.656388 8.476921 8.79475 8.869733 8.717665 8.557199 8.582552 8.863686 8.871114 8.649545 8.533167 8.601171 8.95838 8.831588 8.990735 8.68693 8.682021 8.72986 8.710958 8.669082 INCHIKEY:AJEBHUMZPBDLQF-NVHKGDCHNA-N C 18H 24N 4O 2 328.2 13.66 0.5328568 3-hydroxymethyl-glutaric acid_RT3 8.886584 8.258289 8.117601 8.274694 8.243155 8.501616 8.371459 8.234357 INCHIKEY:IEPDKRIDROAXQP-UHFFFAOYSA-N C 6H 10O 5 162.1 13.52 0.003924302 9Z-Dodecenal 7.158314 7.260828 7.319153 7.317007 7.489718 7.575003 7.188987 7.153244 7.138295 7.279786 7.415296 7.321418 7.339833 7.244869 7.299582 7.49003 7.423973 7.556715 7.166578 7.197486 7.297286 7.348146 7.288676 7.272542 INCHIKEY:QGUDMPDYXLMJNK-ARJAWSKDSA-N C 12H 22O 182.2 13.08 4.96E-04 Pirbuterol 8.191363 7.985795 8.003763 7.612643 8.412487 7.758749 8.067203 8.121013 8.176326 7.676358 7.691364 8.110682 8.345079 6.921327 8.342092 8.169281 7.595306 8.027404 7.806638 7.72424 7.701049 7.618489 8.326981 7.511232 INCHIKEY:VQDBNKDJNJQRDG-UHFFFAOYSA-N C 12H 20N 2O 3 240.1 1.03 0.93593097 Tuberoside B (Allium tuberosum) 6.585824 6.082248 7.528602 7.332447 7.195086 6.586926 5.946424 7.295764 7.439112 7.667184 6.294014 7.026946 6.653131 7.368045 7.405162 7.736457 5.794353 6.131367 6.666654 7.413044 7.454006 7.517182 INCHIKEY:ZGGKEHAJPIMSQR-UHFFFAOYNA-N C 51H 84O 22 1,048.50 8.41 5.31E-05 Cluster of N-Ribosylhistidine 6.44713 7.647794 7.517198 8.049669 5.302704 5.841663 7.003225 7.289631 7.678793 7.592509 5.99835 5.691092 6.061823 INCHIKEY:TTYCFBAOLXCFAB-VAPHQMJDSA-N C 11H 17N 3O 6 287.1 0.89 1.59E-06 L-phenylalanyl-L-proline _RT3 6.965687 7.174042 6.744867 7.682062 7.400627 7.377412 7.202861 7.280727 7.252017 7.083525 7.036192 6.875517 INCHIKEY:WEQJQNWXCSUVMA-UHFFFAOYSA-N C 14H 18N 2O 3 262.1 4.75 1.40E-09 D-Turanose, permethyl-_RT2 8.14863 8.03029 8.125247 8.202168 8.091452 8.308752 8.120719 8.109071 8.019325 8.077822 8.052943 8.030513 INCHIKEY:HAPFWLNXRFXARP-RVFWMWOQSA-N C 20H 38O 11 454.2 19.42 4.31E-10 Cluster of Ethyl menthane carboxamide_RT5 7.311058 7.77184 INCHIKEY:VUNOFAIHSALQQH-UHFFFAOYSA-N C 13H 25NO 211.2 28.86 0.52827835 Capsochrome 6.554023 7.368218 7.111284 6.893159 7.255393 7.193434 7.05938 6.494623 7.351787 7.491626 7.75902 INCHIKEY:PLVBBQBJTBWTDY-XGNSBGGRNA-N C 40H 56O 4 600.4 17.43 5.95E-06 Gln-Val 7.24657 7.228786 7.289859 7.732393 7.550539 7.490705 5.686174 7.334584 7.496932 7.523568 7.27205 7.309949 7.069686 INCHIKEY:MRVYVEQPNDSWLH-XPUUQOCRSA-N C 10H 19N 3O 4 245.1 1.01 2.22E-16 1,3,5,11-Bisabolatetraen-10-one_RT2 7.231911 6.072936 7.949856 7.488876 7.207694 7.050219 INCHIKEY:JVRYIUOXNFDSNU-UHFFFAOYNA-N C 15H 20O 216.2 22.92 0.20570537 2-Methylpropyl 3-methylbutanoate_RT3 9.098184 9.100926 INCHIKEY:KEBDNKNVCHQIJU-UHFFFAOYSA-N C 9H 18O 2 158.1 22.51 0.010287912 1,5-Dibutyl methyl hydroxycitrate_RT1 8.927698 INCHIKEY:JRMBFEKUMNWOIE-UHFFFAOYSA-N C 15H 26O 8 334.2 15.64 0.46627465 Phe-Asp-Lys_RT2 7.945771 7.945438 8.089922 7.98703 8.099242 8.057626 8.020889 7.801061 7.922039 7.891669 7.955604 INCHIKEY:WIVCOAKLPICYGY-UHFFFAOYSA-N C 19H 28N 4O 6 408.2 19.45 4.53E-06 (6E,8E)-4,6,8-Megastigmatriene_RT5 8.598363 INCHIKEY:BYDQKMZEOZVIJM-HFACTSAFSA-N C 13H 20 176.2 8.24 0.46627465 Adrenalone 6.836253 6.017652 7.776497 7.54163 7.480757 7.66713 7.728864 8.019216 6.991612 7.059778 7.455916 6.847652 6.75199 6.769425 7.181652 7.276618 7.349679 6.639662 7.929143 5.736311 7.328642 7.597906 7.241397 INCHIKEY:PZMVOUYYNKPMSI-UHFFFAOYSA-N C 9H 11NO 3 181.1 1.44 0.8275776 10E,12E,14E-Hexadecatrienal_RT5 7.780867 8.520881 INCHIKEY:QXMRYABYXKUWCX-ICDJNDDTSA-N C 16H 26O 234.2 7.57 0.5142103 6S-methyl-octanoic acid_RT1 9.392599 9.289273 9.560303 9.568034 9.582609 6.971835 9.326941 9.577547 9.58073 9.484732 8.911999 9.638252 9.52844 9.641115 9.355061 9.581141 9.573691 9.527452 INCHIKEY:GPOPHQSTNHUENT-QMMMGPOBSA-N C 9H 18O 2 158.1 5.99 0.0396956 Salannin_RT2 7.780032 7.592861 7.382492 7.620446 INCHIKEY:CJHBVBNPNXOWBA-YSHVEGFNSA-N C 34H 44O 9 596.3 9.87 0.12719062 (S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside 6.541059 7.086511 7.070652 7.60752 7.724248 7.398268 7.911771 8.041557 7.763832 7.917712 7.469198 7.369465 7.852778 7.908372 7.878028 8.212205 8.221976 7.625642 7.456729 6.819996 6.638528 7.68461 7.763303 7.092663 INCHIKEY:OURYTICKCZBKFC-UHFFFAOYNA-N C 12H 18N 2O 9 334.1 1.23 0.001166411 Fructosamine_RT9 8.005715 INCHIKEY:IXZISFNWUWKBOM-ARQDHWQXSA-N C 6H 13NO 5 179.1 27.25 0.46627465 Pyrazinamide 9.266194 9.177727 9.183947 9.497202 9.525666 9.52632 9.289265 9.046571 9.012107 9.52256 9.506443 9.43907 9.199688 8.962113 9.121323 9.522142 9.500732 9.515345 9.222545 9.224283 9.089609 9.538816 9.527151 9.459822 INCHIKEY:IPEHBUMCGVEMRF-UHFFFAOYSA-N C 5H 5N 3O 123 19.99 1.71E-06 Diethyl phthalate_RT4 9.983928 INCHIKEY:FLKPEMZONWLCSK-UHFFFAOYSA-N C 12H 14O 4 222.1 15.86 0.46627465 (6E,8E)-4,6,8-Megastigmatriene_RT3 8.181798 8.092845 8.890639 8.339887 8.370044 8.44164 9.296364 INCHIKEY:BYDQKMZEOZVIJM-HFACTSAFSA-N C 13H 20 176.2 4.1 0.3415405 2,2,4-Trimethyl-1,3-pentadienol diisobutyrate_RT8 8.252562 INCHIKEY:OMVSWZDEEGIJJI-UHFFFAOYNA-N C 16H 30O 4 286.2 23.97 0.46627465 Arginyl-Phenylalanine 9.222033 9.357536 9.151132 9.414135 9.392105 9.429523 9.327948 9.27138 9.27946 9.418305 9.433421 9.346082 9.309752 9.259726 9.312666 9.478045 9.353589 9.425472 9.339936 9.287855 9.256344 9.426277 9.375446 9.348006 INCHIKEY:PQBHGSGQZSOLIR-UHFFFAOYSA-N C 15H 23N 5O 3 321.2 10.6 0.004001744 Ala-Phe-Lys_RT4 8.19115 8.170205 8.204985 8.287018 8.345607 8.231067 8.159553 8.151842 8.115489 8.115633 INCHIKEY:WEZNQZHACPSMEF-UHFFFAOYSA-N C 18H 28N 4O 4 364.2 19.57 0.002640829 2beta,7alpha,12alpha-Trihydroxy-3-oxo-5beta-cholan-24-oic Acid 7.461686 7.86345 7.711074 8.221411 8.090806 7.834579 7.48279 7.583894 7.711159 8.225376 7.990647 8.030501 INCHIKEY:ORAGCKFNLGDCMP-NKFQCJGASA-N C 24H 38O 6 422.3 13.53 1.26E-08 4-Aminobenzoic acid hydrazide_RT3 9.63448 INCHIKEY:WPBZMCGPFHZRHJ-UHFFFAOYSA-N C 7H 9N 3O 151.1 15.27 0.46627465 5-Phenyl-1H-tetrazole 9.60021 9.761259 9.57003 9.823503 9.81346 9.82955 9.479695 9.545419 9.658883 9.822091 9.789169 9.714329 9.671895 9.57083 9.69083 9.818295 9.785224 9.790066 9.695074 9.652137 9.597685 9.868177 9.831539 9.776582 INCHIKEY:MARUHZGHZWCEQU-UHFFFAOYSA-N C 7H 6N 4 146.1 20.04 3.01E-04 Trillin_RT2 7.229588 5.449193 8.065581 7.888432 8.0107 5.9176 7.816037 7.820863 8.089988 6.930587 6.210379 8.030877 8.018559 5.510481 7.094451 7.455432 8.048378 8.167107 INCHIKEY:WXMARHKAXWRNDM-GOZHUETASA-N C 33H 52O 8 576.4 9.23 0.08235363 Undecylic acid_RT2 8.102485 8.009809 8.138195 8.184302 8.255971 8.289279 8.271842 8.232106 8.217494 6.384252 7.462212 7.919479 INCHIKEY:ZDPHROOEEOARMN-UHFFFAOYSA-N C 11H 22O 2 186.2 24.31 4.09E-09 Ala-Tyr-Lys_RT4 8.596106 8.533146 INCHIKEY:XAXMJQUMRJAFCH-UHFFFAOYSA-N C 18H 28N 4O 5 380.2 17.64 0.5570636 (Dimethoxymethyl)benzene_RT2 7.25145 7.153327 6.748766 INCHIKEY:HEVMDQBCAHEHDY-UHFFFAOYSA-N C 9H 12O 2 152.1 6.31 0.02130134 15-deoxy-delta-12,14-PGD2 7.326113 7.406051 7.146752 7.750941 7.791588 7.789497 7.52458 7.215909 7.438826 8.001972 7.797513 8.074915 7.599001 7.298133 7.25274 7.953725 8.153028 7.803254 7.505435 7.537574 7.919625 7.501205 7.423772 7.506788 INCHIKEY:QUGBPWLPAUHDTI-PLGLXCLHSA-N C 20H 30O 4 334.2 18.29 1.36E-04 (+/-)-N,N-Dimethyl menthyl succinamide_RT5 8.324944 INCHIKEY:ZPVCSXMAYSEYLT-UHFFFAOYNA-N C 12H 24 168.2 28.43 0.46627465 2,3-di-0-hexanoyl-alpha-glucopyranose_RT1 8.513138 8.655114 8.401306 8.816184 8.866324 8.703007 8.471295 8.575224 8.896212 8.888601 8.673105 8.504704 8.584576 8.973015 8.845861 8.89518 8.612648 8.658968 8.728466 8.768371 8.694896 8.701098 INCHIKEY:SLOAWEZLWSROFF-UHFFFAOYSA-N C 18H 32O 8 376.2 16.33 0.62195736 4,5-Dihydro-drospirenone-3-sulfate 7.24297 7.361953 7.053942 7.709191 7.734523 7.913275 7.531795 7.335135 7.34992 8.149278 7.660655 8.117 7.417973 7.150856 7.434807 8.187013 8.053237 8.111469 7.341091 7.482078 7.80472 7.697044 7.558659 7.469035 INCHIKEY:ZHIWICDXDMTIEM-TYRGJQATNA-N C 24H 34O 5S 434.2 13.68 5.26E-05 16:1(10Z)(15Me)_RT1 7.807292 7.516287 7.729558 6.960786 6.863624 6.900706 7.613716 7.561166 7.747152 5.971262 6.457664 6.40086 7.690621 7.683002 7.559874 5.970531 6.002894 6.072067 7.645153 7.711236 7.406957 6.532352 6.950664 6.569899 INCHIKEY:RXCFIHNEQCDEAU-VURMDHGXSA-N C 17H 32O 2 268.2 10.37 3.79E-10 L-beta-aspartyl-L-aspartic acid 7.722665 8.362226 8.398158 5.671214 5.597689 7.605769 7.673345 7.69947 7.623915 7.35722 7.413558 7.569317 7.687922 7.200266 INCHIKEY:KXAWLANLJYMEGB-UHFFFAOYSA-N C 8H 12N 2O 7 248.1 0.79 3.18E-13 3-p-Coumaroylquinic acid_RT1 6.925488 6.7106 6.646951 7.498912 7.200329 6.878105 6.80705 6.639994 6.614662 6.822393 6.576189 6.256027 6.932292 6.712724 6.626657 6.570616 6.829939 6.044838 6.819876 6.961172 7.185008 7.453477 7.79051 7.452436 INCHIKEY:BMRSEYFENKXDIS-FASCMIHUSA-N C 16H 18O 8 338.1 5.53 8.16E-04 12-keto-10,11,14,15-tetrahydro-LTB4 6.433356 6.584177 5.819707 6.945719 7.270107 7.225609 6.838839 6.540726 5.658425 7.444836 7.100573 7.604466 6.843855 6.428849 7.445865 7.163594 7.127198 6.547346 6.92696 6.981139 7.125124 6.928925 6.488592 INCHIKEY:RRTYEHFGQWNQKK-KIQAWMAPSA-N C 20H 34O 4 338.2 17.71 0.01623479 Hydroxyhomodestruxin B 7.280171 6.636977 6.754726 6.468525 6.297008 6.295297 6.317405 6.85823 7.274414 7.591691 INCHIKEY:XRVWELKGJFSFHT-UHFFFAOYSA-N C 31H 53N 5O 8 623.4 13.25 1.22E-06 OCTOPAMINE 6.744845 7.443032 7.77048 7.727598 6.053132 7.698152 7.72744 7.595249 7.695429 7.687982 7.722723 5.253247 7.712795 7.620234 7.642657 INCHIKEY:QHGUCRYDKWKLMG-QMMMGPOBSA-N C 8H 11NO 2 153.1 4.62 9.75E-08 5-Hexyltetrahydro-2-oxo-3-furancarboxylic acid_RT1 7.564095 7.510176 7.627243 7.647274 7.430854 7.726269 7.364079 7.440331 7.361648 7.394703 7.392104 7.503016 7.473475 INCHIKEY:ZHNHBUOFMLNZNN-UHFFFAOYNA-N C 11H 18O 4 214.1 6.74 0.15866095 Dihydroactinidiolide_RT4 8.850122 INCHIKEY:IMKHDCBNRDRUEB-UHFFFAOYNA-N C 11H 16O 2 180.1 16.04 0.46627465 4-Amino-2-methylpyrimidine-5-carbonitrile 9.239675 9.28386 9.213362 9.524735 9.532384 9.540068 8.914729 9.190444 9.533075 9.490928 9.035625 9.263048 9.504476 9.252065 9.201429 9.527524 9.48218 INCHIKEY:YBPNIILOUYAGIF-UHFFFAOYSA-N C 6H 6N 4 134.1 19.86 0.4718704 Phosphatidylethanolamine 18:1-18:2_RT2 7.489442 INCHIKEY:SDQYMWWODQDLBO-XBCPOCNBSA-N C 41H 76NO 8P 741.5 14.48 0.46627465 Malvidin 3-sophoroside-5-glucoside 8.063423 8.036763 8.128926 7.982405 7.877562 8.181183 7.98959 8.097413 8.114406 7.907166 7.950445 7.977458 INCHIKEY:MUOOTWYWWLJAQU-FZAMDMKVSA-O C 35H 45O 22 817.2 8.36 2.55E-09 Tiglylcarnitine_RT3 8.596037 INCHIKEY:WURBQCVBQNMUQT-RMKNXTFCSA-N C 12H 21NO 4 243.1 19.76 0.46627465 N-Nonanoylglycine_RT1 7.185385 7.028391 6.96448 7.236735 7.323252 7.231246 7.129745 7.060887 7.156157 7.339699 7.281781 7.423091 7.116171 7.099175 7.239537 7.395587 7.262064 7.371228 7.099458 7.127862 7.117957 7.189614 7.244568 7.122739 INCHIKEY:JXDFEUKNHBHUCP-UHFFFAOYSA-N C 11H 21NO 3 215.2 9.41 4.36E-04 beta-Ionone_RT1 5.797758 5.512447 8.338825 7.158253 INCHIKEY:PSQYTAPXSHCGMF-BQYQJAHWSA-N C 13H 20O 192.2 5.85 0.006491052 (6E,8E)-4,6,8-Megastigmatriene_RT2 8.096419 INCHIKEY:BYDQKMZEOZVIJM-HFACTSAFSA-N C 13H 20 176.2 2.2 0.46627465 3-[(2E)-2-(Nitromethylidene)hydrazinyl]benzoic acid 7.657238 7.41151 7.708293 6.223521 6.699416 7.367212 7.927844 8.065216 8.076528 7.366527 6.851224 6.27051 7.610105 7.792991 7.837001 6.66584 6.630732 7.076161 6.947532 INCHIKEY:RASCTTJMDLLADA-WEVVVXLNSA-N C 8H 7N 3O 4 209 5.2 7.82E-05 Octanoylglucuronide_RT1 7.79113 7.643384 7.732724 7.862256 7.981276 7.957691 7.918673 7.671797 7.669726 7.717243 7.806147 INCHIKEY:ASFORWUCPCKFPY-BYNIDDHOSA-N C 14H 24O 8 320.1 19.07 2.72E-04 4-Aminobenzoic acid hydrazide_RT6 9.634365 9.120627 9.12583 9.237179 9.423793 INCHIKEY:WPBZMCGPFHZRHJ-UHFFFAOYSA-N C 7H 9N 3O 151.1 15.69 0.25099194 Cuelure_RT1 8.387799 5.97353 8.297826 8.612766 8.919956 8.595263 8.470742 8.352981 8.336011 8.141726 INCHIKEY:UMIKWXDGXDJQJK-UHFFFAOYSA-N C 12H 14O 3 206.1 7.46 0.009637646 Thr-Val-Lys_RT3 9.11805 9.12767 INCHIKEY:PWONLXBUSVIZPH-UHFFFAOYSA-N C 15H 30N 4O 5 346.2 28.12 0.5587576 2-O-Methylcytosine_RT4 9.263496 9.502789 9.262478 9.525555 9.499517 9.508053 9.167261 9.157537 9.556175 9.471914 INCHIKEY:DHYLZDVDOQLEAQ-UHFFFAOYSA-N C 5H 7N 3O 125.1 20.51 0.042019345 Cinmethylin_RT1 7.652222 7.507259 INCHIKEY:QMTNOLKHSWIQBE-FGTMMUONSA-N C 18H 26O 2 274.2 6.17 0.016155398 Picolinoylglycine_RT2 7.877191 7.479832 8.537908 8.665901 8.399813 8.137334 8.404073 8.368797 7.967959 INCHIKEY:MNYZGNSHBPLAFN-UHFFFAOYSA-N C 8H 8N 2O 3 180.1 1.2 1.02E-06 Diisononyl phthalate_RT3 8.270496 INCHIKEY:GDJOUZYAIHWDCA-UHFFFAOYSA-N C 26H 42O 4 418.3 5.69 0.46627465 Diethyl phthalate_RT6 8.962543 INCHIKEY:FLKPEMZONWLCSK-UHFFFAOYSA-N C 12H 14O 4 222.1 23.74 0.46627465 Methyl 4-methoxycinnamate_RT1 6.690732 6.123015 7.446398 6.72549 7.38758 7.091069 INCHIKEY:VEZIKIAGFYZTCI-VMPITWQZSA-N C 11H 12O 3 192.1 10.92 0.28901199 (R)-2-ethylmalic acid_RT7 8.176723 INCHIKEY:YVYGHRNLPUMVBU-UHFFFAOYSA-N C 6H 10O 5 162.1 25.12 0.46627465 (6RS)-6,19-epidioxy-24,24-difluoro-25-hydroxy-6,19-dihydrovitamin D3 / (6RS)-6,19-epidioxy-24,24-difluoro-25-hydroxy-6,19-dihydrocholecalciferol 6.905179 7.560167 7.47477 8.077583 7.826519 7.60875 7.052171 7.207918 7.245345 8.079245 7.870255 7.876752 INCHIKEY:ZFWQCKSSHUJFRW-VPTWQCGOSA-N C 27H 42F 2O 4 468.3 13.52 8.47E-09 Phosphatidylcholine lyso 20:5 8.401953 8.076196 8.008267 7.497624 7.797894 7.802604 7.464775 7.736171 8.310675 8.093057 8.468967 8.364385 INCHIKEY:OYUDYTIZCLNYHF-NEUKSRIFSA-N C 28H 48NO 7P 541.3 11.95 1.29E-06 Dichotellate A_RT10 9.163326 INCHIKEY:OKHPUUNJBPCHEJ-CFDCDSIPSA-N C 26H 42O 4 418.3 23.92 0.46627465 2,2,4-Trimethyl-1,3-pentadienol diisobutyrate_RT7 8.296849 INCHIKEY:OMVSWZDEEGIJJI-UHFFFAOYNA-N C 16H 30O 4 286.2 23.38 0.46627465 10E,12E,14E-Hexadecatrienal_RT6 8.5929 INCHIKEY:QXMRYABYXKUWCX-ICDJNDDTSA-N C 16H 26O 234.2 23.29 0.46627465 N-Methylnicotinium_RT5 5.597859 8.22373 8.138929 7.906015 INCHIKEY:HIOROZIUERMMRQ-UHFFFAOYSA-N C 11H 17N 2 177.1 27 0.11077537 Cluster of Pubescenol 8.102699 8.038016 7.816417 8.00947 8.07557 8.263858 8.022996 8.042462 7.752957 8.02228 8.295518 8.076198 7.938185 8.096193 7.998286 8.051267 8.046044 7.850773 8.181087 8.100815 7.741786 8.086095 8.391881 7.431245 INCHIKEY:MTGQAODUFPLLOP-IAXITCCYSA-N C 32H 40O 10 584.3 9.39 0.950443 (6RS)-22-oxo-23,24,25,26,27-pentanorvitamin D3 6,19-sulfur dioxide adduct / (6RS)-22-oxo-23,24,25,26,27-pentanorcholecalciferol 6,19-sulfur dioxide adduct_RT2 9.084202 9.020652 8.81011 8.835121 INCHIKEY:QPAPCSSCGKZVEI-RMZXUFQGSA-N C 22H 32O 4S 392.2 15.77 0.018532842 2'-Hydroxy-5'-methylacetophenone_RT1 7.137805 7.721707 7.011081 7.963482 7.101614 7.757078 6.773344 7.150546 7.157804 7.251215 7.226488 INCHIKEY:YNPDFBFVMJNGKZ-UHFFFAOYSA-N C 9H 10O 2 150.1 7.56 0.006860907 5-methyl-octanoic acid_RT5 8.926617 8.877781 8.862984 9.217327 9.192854 8.368674 8.722616 8.618267 9.00762 9.065818 8.948581 9.196921 6.284611 8.565173 8.97846 8.94098 9.272875 9.236192 8.985593 8.931133 INCHIKEY:GTKYBNNWJGLBNE-UHFFFAOYSA-N C 9H 18O 2 158.1 23.54 0.003350624 2-ethyl-2-butyl-decanoic acid_RT1 8.512732 INCHIKEY:ZMLHDQDNVVPPRP-UHFFFAOYSA-N C 16H 32O 2 256.2 16.64 0.46627465 DG(20:5(5Z,8Z,11Z,14Z,17Z)/0:0/20:5(5Z,8Z,11Z,14Z,17Z)) (d5) 7.718545 7.682892 7.785112 7.905591 7.933239 7.958376 7.835837 7.779587 7.668004 7.953155 7.996468 7.995358 7.751959 7.844366 7.792861 8.157395 8.079886 8.007705 7.738335 7.871274 7.729661 7.988123 7.855271 7.923964 INCHIKEY:TXYVJIXIUGRAFF-VSBNSUKNSA-N C 43H 64O 5 665.5 16.3 1.92E-05 3-hydroxy-cis-5-octenoylcarnitine_RT1 7.782191 7.485359 7.327814 6.221056 7.041425 7.142787 7.782039 7.19385 7.799539 7.92184 7.654781 7.472804 6.856355 INCHIKEY:YVCSXKPTXFIUHA-SREVYHEPSA-N C 15H 27NO 5 301.2 8.78 8.21E-08 3-oxopimelic acid_RT2 8.559418 8.519109 8.725469 9.200805 9.238212 9.22543 8.085681 9.225682 9.189583 9.166012 8.673893 7.897898 8.50667 9.225985 9.199244 9.179173 8.359613 8.644078 8.546379 9.242977 9.227802 9.178869 INCHIKEY:IYNRULSFFKEOLT-UHFFFAOYSA-N C 7H 10O 5 174.1 19.56 1.83E-07 D-Urobilin_RT1 5.812889 7.385725 6.447568 6.557424 6.620253 5.932183 7.622913 7.869533 7.755001 7.488347 5.897511 7.757708 6.659269 7.489221 7.66466 7.823068 7.909439 7.794891 INCHIKEY:DOKCNDVEPDZOJQ-MBTHVWNTSA-N C 33H 40N 4O 6 588.3 9.06 0.017130295 Desmethylverapamil 7.402085 7.631101 7.382726 8.099586 7.953268 7.733155 7.321288 7.885122 7.742752 8.067689 7.789828 7.660468 INCHIKEY:CAAKRPRWCVWYAO-UHFFFAOYSA-N C 26H 36N 2O 4 440.3 14.42 6.36E-07 Glutamine 7.533912 7.231987 6.832144 7.675491 7.652917 7.752192 8.005011 7.998592 8.236215 8.13566 7.86236 8.124874 8.294587 8.375077 8.278209 7.729326 7.5096 7.44751 8.290298 7.969396 7.73977 INCHIKEY:ZDXPYRJPNDTMRX-GSVOUGTGSA-N C 5H 10N 2O 3 146.1 2.19 0.42322508 Hydroxynervonic acid 6.285146 6.141314 6.704064 6.407757 6.40811 6.830643 6.713019 6.562239 6.697827 6.56518 6.414373 6.435308 INCHIKEY:UFOOFOUFKSIFCD-KTKRTIGZSA-N C 24H 46O 3 382.3 10.51 7.15E-07 Nepetaside 7.827782 7.818072 7.774632 7.941486 7.83899 8.063548 8.765524 7.935345 7.645903 7.719099 7.77367 7.891518 INCHIKEY:CUIDBUWFCFYEPL-UHFFFAOYNA-N C 16H 26O 8 346.2 19.55 7.10E-04 (S)-Homostachydrine 6.562842 6.894586 6.301347 6.967274 7.371719 5.599704 6.229284 7.033322 6.052237 INCHIKEY:XULZWQRXYTVUTE-JLDDOWRYNA-N C 8H 15NO 2 157.1 2.14 0.002620837 Piperitol 6.22444 6.757928 6.735106 6.80367 7.314212 7.83845 6.507505 6.600644 6.721756 6.619781 7.054533 7.036646 6.572119 6.316065 6.82978 6.875485 6.960065 7.255469 6.911468 6.517384 6.865802 6.871378 6.802019 6.68025 INCHIKEY:HPOHAUWWDDPHRS-UHFFFAOYNA-N C 10H 18O 154.1 11.4 0.04585581 Valproic acid glucuronide_RT2 7.961395 INCHIKEY:XXKSYIHWRBBHIC-JVWRJRKNSA-N C 14H 24O 8 320.1 20.41 0.46627465 heptaprenyl diphosphate 8.608762 8.460702 8.543708 7.102737 6.670387 6.75732 8.496592 8.521056 8.604358 6.052249 5.889145 6.076252 8.636957 8.486047 8.630994 5.258221 6.10248 6.437395 8.532588 8.720868 8.702592 6.840677 6.468311 6.593966 INCHIKEY:LSJLEXWXRKTZAJ-YUIIPXGZSA-N C 35H 60O 7P 2 654.4 12.11 6.01E-11 D-1,5-Anhydrofructose_RT5 8.52577 7.943417 8.534192 5.238029 8.295191 8.613691 8.69297 7.892255 6.939516 8.715931 INCHIKEY:OCLOLUFOLJIQDC-UHFFFAOYNA-N C 6H 10O 5 162.1 23.56 3.71E-04 3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene_RT11 7.970681 INCHIKEY:RRPFGKUHEMWGSW-RYNMLCPOSA-N C 13H 20 176.2 23.45 0.46627465 (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol_RT1 8.168615 INCHIKEY:NYMHFYDQBMRBMB-BQYQJAHWNA-N C 28H 46O 4 446.3 19.26 0.46627465 Cluster of (6RS)-22-oxo-23,24,25,26,27-pentanorvitamin D3 6,19-sulfur dioxide adduct / (6RS)-22-oxo-23,24,25,26,27-pentanorcholecalciferol 6,19-sulfur dioxide adduct_RT4 8.439712 8.430002 8.519279 9.089123 8.527527 8.456894 8.423469 8.386475 INCHIKEY:QPAPCSSCGKZVEI-RMZXUFQGSA-N C 22H 32O 4S 392.2 19.11 0.00389051 Secasterone_RT2 7.753712 7.812625 7.5617 8.459008 8.596383 8.602528 7.773733 7.445836 7.781651 8.507872 8.491431 7.971699 7.803146 8.057094 8.457176 8.59483 7.506006 7.692786 7.877431 8.476244 8.45354 8.271418 INCHIKEY:WDGGOKUICSKRHH-UHFFFAOYNA-N C 28H 46O 4 446.3 19.8 0.016972642 17a,21-Dihydroxypreg-nenolone_RT3 9.8668 INCHIKEY:JNHJGXQUDOYJAK-IYRCEVNGSA-N C 21H 32O 4 348.2 11.43 0.46627465 (S)-Spinacine_RT5 9.182272 9.216586 9.176847 9.233226 9.159044 INCHIKEY:YCFJXOFFQLPCHD-UHFFFAOYNA-N C 7H 9N 3O 2 167.1 20.5 0.08456991 1,5-Dibutyl methyl hydroxycitrate_RT3 8.866138 INCHIKEY:JRMBFEKUMNWOIE-UHFFFAOYSA-N C 15H 26O 8 334.2 16.95 0.46627465 Cluster of alpha-Carboxy-delta-decalactone_RT6 9.248852 9.15178 9.336208 9.298973 9.470627 9.335602 9.463326 9.254268 INCHIKEY:UYZBRJHRPDMUHS-UHFFFAOYNA-N C 11H 18O 4 214.1 20.35 0.073426135 3-O-alpha-L-rhamnopyranosyl-3-hydroxydecanoic acid_RT1 8.475436 8.558967 8.404437 8.745171 8.702774 8.810909 8.648002 8.415519 8.559869 8.856401 8.767693 8.815518 8.65169 8.490861 8.507017 8.886482 8.779071 8.816588 8.574386 8.615434 8.667318 8.731771 8.625357 8.658798 INCHIKEY:ULYNCQBACUVFJM-YWNUTFMVSA-N C 16H 30O 7 334.2 14.81 7.28E-05 1-(beta-D-Glucopyranosyloxy)-3-octanone_RT2 8.137732 7.693511 8.581318 INCHIKEY:LXYZKMJJLXYZTE-UHFFFAOYNA-N C 14H 26O 7 306.2 14.78 0.37053752 7-oxo-11E,13-Tetradecadienoic acid_RT1 7.524426 7.480517 8.16523 7.279305 INCHIKEY:UXENOYDVEDGVDV-ONEGZZNKSA-N C 14H 22O 3 238.2 9.67 0.30176625 Kaempferol 3-(3''-sulfatoglucoside) 7.652013 7.609649 7.734196 6.917236 6.261408 6.609643 7.709119 7.684655 7.709457 6.197469 5.489833 7.316417 7.644674 7.855916 6.215714 5.606949 7.679 7.650219 7.760331 6.348495 7.336653 6.609658 INCHIKEY:OSLUOTYHBWLMHD-LQGJBJRRSA-N C 21H 20O 14S 528.1 5.68 1.03E-06 Verimol I_RT2 8.771085 8.237387 INCHIKEY:XQNPFRPIWBMLRN-ONEGZZNKSA-N C 12H 14O 3 206.1 9.35 0.5239979 Kiwiionoside 6.997113 7.106281 7.058885 7.373105 7.358449 6.74769 7.243623 7.348746 7.384613 7.364893 7.171222 7.542421 INCHIKEY:SGUOENJPMRQEMJ-AATRIKPKNA-N C 19H 34O 9 406.2 5.22 1.49E-07 Cluster of 5-Hexyltetrahydro-2-oxo-3-furancarboxylic acid_RT4 9.390396 9.473199 9.300319 INCHIKEY:ZHNHBUOFMLNZNN-UHFFFAOYNA-N C 11H 18O 4 214.1 15.96 0.11127614 6-iodo-5-hydroxy-eicosa-8Z,11Z,14Z-trienoic acid gamma lactone 7.95259 7.603472 7.82291 8.304901 8.060756 8.172148 7.80098 7.484435 7.400614 7.726321 7.759994 8.105328 7.680861 7.25457 6.943598 7.663133 7.323145 7.33007 7.862009 8.016033 8.223543 8.077783 8.23264 8.206051 INCHIKEY:FCRONHVVGUHKJB-QNEBEIHSSA-N C 20H 31IO 2 430.1 1.01 3.78E-04 Cluster of Iridodial glucoside_RT4 7.464557 7.822181 7.664966 7.674559 8.792714 7.867638 7.769231 7.526933 6.247519 5.457099 7.74156 7.781838 INCHIKEY:UKWQRDBDDIGHEQ-MDHPXLNESA-N C 16H 26O 7 330.2 20.64 9.35E-06 Ile-Ile-Arg_RT2 7.968073 7.942941 7.948642 7.662907 7.726847 7.549877 7.902943 7.914111 7.8882 7.477715 7.215545 7.214424 7.89576 8.030196 8.057135 7.19535 7.332216 7.630869 7.992018 8.356194 8.097799 7.711026 7.679598 7.619081 INCHIKEY:KYLIZSDYWQQTFM-UHFFFAOYSA-N C 18H 36N 6O 4 400.3 15.62 2.37E-06 Tricosanedioic acid 7.923715 7.624931 7.587198 6.226549 6.586211 6.672417 8.100985 7.676994 7.989948 7.182172 5.402232 6.781939 7.867309 7.378512 7.722865 7.017241 6.478546 7.090526 7.877551 8.046287 7.893344 5.388637 5.840028 INCHIKEY:QJXPRGZXRIIGOP-UHFFFAOYSA-N C 23H 44O 4 384.3 16.43 7.65E-06 3-Caffeoyl-1,5-quinolactone_RT5 7.473063 8.351507 INCHIKEY:FXXATDNXMJKMSF-JUHZACGLSA-N C 16H 16O 8 336.1 10.43 0.5091619 26,26,26,27,27,27-hexafluoro-1alpha,24-dihydroxyvitamin D3 / 26,26,26,27,27,27-hexafluoro-1alpha,24-dihydroxycholecalciferol_RT2 7.754298 7.85458 7.560542 7.57848 7.923991 8.48691 INCHIKEY:ZYXIQECYCPWNAB-USUCBHPASA-N C 27H 38F 6O 3 524.3 9.23 0.017830769 Cinnamtannin A2 7.82181 7.767972 7.922076 6.772647 7.25576 6.582493 7.434702 5.802518 5.660278 7.979899 7.857011 8.183408 INCHIKEY:QFLMUASKTWGRQE-AEGPMQOXNA-N C 60H 50O 24 1,154.30 6.63 3.98E-07 Mulberrofuran P 7.298949 6.73519 7.359645 6.928461 5.656147 6.227443 5.950032 7.292462 7.369102 7.26979 INCHIKEY:FWGPZPDSNMFTHJ-UHFFFAOYNA-N C 34H 22O 9 574.1 0.99 4.39E-06 6-methyl-dodecanedioic acid 6.40833 6.390535 5.696119 6.974765 7.144074 7.326326 6.992114 7.245917 7.261549 7.184706 6.115933 7.066367 7.128046 7.169164 INCHIKEY:UKNHHXHMIJAHJZ-UHFFFAOYSA-N C 13H 24O 4 244.2 20.57 5.60E-05 Flufenpyr-ethyl 8.911628 9.089705 8.804414 6.174772 6.159514 6.851153 8.403676 8.400725 8.166039 6.036334 6.718047 6.945626 6.679369 6.041364 6.460596 5.756042 6.548663 8.214162 8.383014 7.663023 6.492095 5.983292 5.83606 INCHIKEY:DNUAYCRATWAJQE-UHFFFAOYSA-N C 16H 13ClF 4N 2O 4 408 1.74 1.51E-07 Phe-Asp-Lys_RT1 7.967663 INCHIKEY:WIVCOAKLPICYGY-UHFFFAOYSA-N C 19H 28N 4O 6 408.2 18.9 0.46627465 Threoninyl-Glutamine_RT1 6.793692 6.857108 6.795804 6.817824 5.975104 5.937557 7.611795 7.6401 7.928843 6.979027 6.412298 7.465627 7.612842 7.889081 7.727529 7.122698 6.485795 6.663269 6.824395 6.539421 5.705991 INCHIKEY:BWUHENPAEMNGQJ-UHFFFAOYSA-N C 9H 17N 3O 5 247.1 1.01 5.00E-05 Pregnenolone sulfate_RT4 8.003779 7.917169 8.045169 8.127052 8.046846 8.240298 8.085792 8.04992 7.972042 7.966014 7.883201 7.966351 INCHIKEY:DIJBBUIOWGGQOP-OZIWPBGVSA-N C 21H 32O 5S 396.2 19.67 5.81E-11 Dodecamethylcyclohexasiloxane_RT1 8.584199 8.438563 5.669522 5.571892 5.39338 8.436542 5.236888 7.899644 8.386001 8.27635 8.362213 9.098264 6.669705 INCHIKEY:IUMSDRXLFWAGNT-UHFFFAOYSA-N C 12H 36O 6Si 6 444.1 2.45 0.088708386 Ser-Leu-Lys_RT1 9.595416 9.718815 9.691774 9.688536 9.727831 9.660022 9.679399 9.635738 9.71898 9.684429 9.633268 9.570617 9.56917 9.801893 9.681832 9.791622 9.666532 9.59687 9.590397 9.677586 INCHIKEY:UBRMZSHOOIVJPW-UHFFFAOYSA-N C 15H 30N 4O 5 346.2 15.03 0.066762306 Acipimox_RT1 7.980129 7.928518 7.915336 8.668446 8.792253 8.710953 8.489317 8.591932 8.45692 9.253706 9.175258 9.018807 8.467903 8.506307 8.512138 9.328526 9.345222 9.317777 8.019996 7.905686 7.817197 8.621458 8.495955 8.161541 INCHIKEY:DJQOOSBJCLSSEY-UHFFFAOYSA-N C 6H 6N 2O 3 154 1.2 1.19E-10 Cluster of Zirconium(IV) bromide 9.640507 9.562143 8.943828 7.381278 6.921343 8.868011 8.880753 8.824576 9.479102 9.180618 9.314174 6.11924 9.6433 9.700878 9.869325 7.224813 7.856026 8.059309 INCHIKEY:BXCXPMIAMBTWPU-UHFFFAOYSA-N C 16H 19F 3N 2O 4 360.1 1.01 2.80E-10 2,5-Dimethyl-4-ethoxy-3(2H)-furanone_RT3 8.684718 8.763664 8.52498 8.683864 8.667044 9.158119 8.795819 8.656265 8.689485 8.713291 8.705029 9.186351 8.740615 8.558758 8.721007 8.75923 8.671724 9.182862 8.757914 5.901543 8.814102 8.679891 9.029562 8.645864 INCHIKEY:AILFSZXBRNLVHY-UHFFFAOYNA-N C 8H 12O 3 156.1 19.97 0.50963926 rhodexin A 8.042 8.014745 7.99879 7.106772 6.247037 7.022623 7.750596 7.712861 7.892108 5.791122 5.761002 8.023505 7.824013 7.825124 6.915012 7.757868 8.134966 8.233861 7.103472 5.932723 7.021991 INCHIKEY:HFMLTKBZNAPPNY-CEKKCSHUSA-N C 29H 44O 9 536.3 12.5 6.02E-06 1-Isothiocyanato-7-(methylthio)heptane_RT2 8.757435 8.905852 8.690611 9.206031 9.249405 9.232483 7.856133 9.231277 9.198744 9.171819 8.632374 8.211987 9.208477 9.211361 9.209877 8.063128 8.676235 8.342955 9.232441 9.214363 9.159557 INCHIKEY:LDIRGNDMTOGVRB-UHFFFAOYSA-N C 9H 17NS 2 203.1 18.69 7.66E-07 Met-Val 8.308939 INCHIKEY:BJFJQOMZCSHBMY-YUMQZZPRSA-N C 10H 20N 2O 3S 248.1 3.24 0.46627465 1-(8-[3]-ladderane-octanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphoethanolamine 7.167744 7.053478 6.694268 7.123593 6.993334 6.848696 6.888548 6.925144 7.020877 7.223005 7.156413 INCHIKEY:WUBRNXFHQNMRJJ-PBYKHCMPSA-N C 45H 78NO 6P 759.6 17.91 1.07E-05 Decamethylcyclopentasiloxane_RT5 9.668562 INCHIKEY:XMSXQFUHVRWGNA-UHFFFAOYSA-N C 10H 30O 5Si 5 370.1 3.83 0.46627465 DEAE-cellulose_RT12 7.56731 INCHIKEY:GUBGYTABKSRVRQ-DXMLBZTGNA-N C 12H 22O 11 342.1 25.5 0.46627465 dimethyl (E)-2-methylbut-2-enedioate 9.085201 9.080678 9.025653 9.432539 9.445778 9.450823 8.532531 8.617925 8.978202 9.445934 9.404627 9.363772 9.151218 8.806568 9.086627 9.435157 9.420361 9.397214 9.072607 9.132086 9.036943 9.477695 9.436834 9.39369 INCHIKEY:WQEXBUQDXKPVHR-SNAWJCMRSA-N C 7H 10O 4 158.1 19.52 1.70E-06 (6RS)-22-oxo-23,24,25,26,27-pentanorvitamin D3 6,19-sulfur dioxide adduct / (6RS)-22-oxo-23,24,25,26,27-pentanorcholecalciferol 6,19-sulfur dioxide adduct_RT3 8.948285 9.014439 8.774811 INCHIKEY:QPAPCSSCGKZVEI-RMZXUFQGSA-N C 22H 32O 4S 392.2 17.88 0.6454723 (E,E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl heptanoate 5.751374 6.664681 7.220323 6.853075 6.377843 6.672999 5.643552 5.935771 6.981839 6.14778 6.787266 6.843399 6.352586 6.998094 7.292088 7.490623 5.82934 6.145794 5.820505 6.902052 6.705698 7.23696 INCHIKEY:GYXBRSQZIKJSIX-PQBPFAQHSA-N C 22H 38O 2 334.3 16.52 0.021021796 (R)-2-Hydroxyhexadecanoic acid_RT1 7.931272 7.597603 7.624265 6.93177 6.641921 7.400543 7.674781 7.686097 5.859567 7.959109 8.013105 8.118378 7.817032 7.683623 6.667083 INCHIKEY:JGHSBPIZNUXPLA-UHFFFAOYNA-N C 16H 32O 3 272.2 9.91 1.18E-07 C.I. Pigment Red 149 7.625838 7.661529 7.676621 7.048093 7.713945 7.178263 7.154027 7.662506 7.531176 7.710142 7.288351 7.380076 INCHIKEY:FDXVHZCFTCIKDD-UHFFFAOYSA-N C 40H 26N 2O 4 598.2 13.72 4.92E-06 Myristic acid_RT4 7.458673 7.861832 7.704889 INCHIKEY:TUNFSRHWOTWDNC-UHFFFAOYSA-N C 14H 28O 2 228.2 26.14 0.029053386 Quinupristin 6.913342 6.72626 6.988736 5.382197 7.268322 7.134927 7.001886 7.07092 5.323776 5.802159 7.750869 7.186928 7.398679 6.398698 7.120041 7.027878 7.011283 5.440525 INCHIKEY:WTHRRGMBUAHGNI-MJWHERSYSA-N C 53H 67N 9O 10S 1,021.50 11.75 2.59E-04 2,2,4-Trimethyl-1,3-pentadienol diisobutyrate_RT6 8.278458 8.236518 INCHIKEY:OMVSWZDEEGIJJI-UHFFFAOYNA-N C 16H 30O 4 286.2 20.61 0.5579773 2',4',6'-Trihydroxyacetophenone_RT3 6.636371 6.142327 6.85886 6.902487 7.003578 7.478079 INCHIKEY:XLEYFDVVXLMULC-UHFFFAOYSA-N C 8H 8O 4 168 3.98 0.44251084 10-Hydroxy-8-nor-2-fenchanone glucoside_RT2 6.116855 5.899724 6.638786 6.866224 6.499261 7.082214 6.72697 6.615516 6.367934 6.000721 6.088091 6.412368 INCHIKEY:PDFITCQLYDDVKZ-UHFFFAOYSA-N C 15H 24O 7 316.2 20.58 1.33E-06 Retinyl beta-glucuronide 8.155024 8.435195 8.268397 8.666059 8.581429 8.375812 8.105659 8.260356 8.306825 8.699994 8.45106 8.473503 INCHIKEY:IYHVRAMISWFIRU-GMBUFXMQSA-N C 26H 38O 7 462.3 13.53 9.34E-09 1-Isothiocyanato-8-(methylthio)octane_RT5 9.11676 9.089827 9.117025 9.125361 9.128079 9.126184 9.080149 INCHIKEY:BFBMDZOSZQDEKW-UHFFFAOYSA-N C 10H 19NS 2 217.1 20.49 0.01477233 7Z,11Z,13E-Hexadecatrienal_RT7 8.36059 8.483891 8.675527 8.868701 8.497591 9.062449 8.297483 8.404298 5.228141 INCHIKEY:SXCDAEFYAJTNJF-YURISSCBSA-N C 16H 26O 234.2 24.02 0.008954115 Ethyl aconitate_RT9 8.547386 INCHIKEY:ANIDMCPGEUWERH-PLNGDYQASA-N C 8H 10O 6 202 22.49 0.46627465 PI 42:7 7.806952 7.71875 8.072659 7.535615 7.57195 7.49445 7.990246 7.832 8.047172 7.457207 7.24315 7.314725 8.228135 7.74881 7.936544 7.263031 6.750703 6.362045 8.058812 8.199585 8.271241 7.406929 7.104327 7.296429 INCHIKEY:OQVHMSJESJFKSW-VOZRZZGBNA-N C 51H 85O 13P 936.6 18.03 7.94E-06 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol_RT1 8.892106 INCHIKEY:WAPGRPJEBCULTQ-UHFFFAOYSA-N C 13H 20O 5 256.1 14.84 0.46627465 n-Octyl n-decyl phthalate_RT5 8.613598 INCHIKEY:LVAGMBHLXLZJKZ-UHFFFAOYSA-N C 26H 42O 4 418.3 11.36 0.46627465 Ethyl aconitate_RT12 6.821487 5.384731 8.150095 8.321535 8.244558 8.79054 7.833764 8.352221 INCHIKEY:ANIDMCPGEUWERH-PLNGDYQASA-N C 8H 10O 6 202 24.57 0.6588948 Diflufenzopyr 7.545946 7.152109 7.601054 5.947503 7.295522 7.357472 7.528444 7.621543 7.599437 7.043441 6.40656 6.498508 7.793356 7.629678 7.829135 7.583103 7.583987 7.065454 7.746526 7.535022 7.579934 7.863379 8.009296 7.939836 INCHIKEY:IRJQWZWMQCVOLA-DNTJNYDQSA-N C 15H 12F 2N 4O 3 334.1 0.98 0.003964313 Pro-Thr_RT2 7.992976 INCHIKEY:GVUVRRPYYDHHGK-VQVTYTSYSA-N C 9H 16N 2O 4 216.1 19.38 0.46627465 Paspalitrem B 7.623432 7.54436 7.459191 7.69578 7.644213 7.663456 7.541818 INCHIKEY:BZJWARDOYGJZHQ-PKNBQFBNSA-N C 32H 39NO 5 517.3 8.85 0.001636004 8-oxo-3,7-Dimethyl-6E-octenyl acetate_RT2 8.048072 8.212872 6.649579 7.076091 7.146138 7.214622 8.200469 8.214711 8.219848 7.08187 7.074082 7.976062 8.220958 6.958806 8.158476 8.021923 7.099071 7.892488 8.189533 8.12364 8.110656 7.062137 7.045037 6.819132 INCHIKEY:HEUSWAZSUJSVCG-IZZDOVSWSA-N C 12H 20O 3 212.1 10.31 0.05459221 3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine 8.444197 8.331924 8.456583 9.136497 9.156881 9.161682 7.961808 9.163198 9.10964 9.097872 8.567951 8.339828 9.139686 9.15212 9.107189 8.140791 8.549548 8.424907 9.172274 9.13433 9.106459 INCHIKEY:HKZZYGFWIFKKIR-UHFFFAOYSA-N C 10H 9N 5 199.1 19.73 2.80E-07 omega-hydroxyfinasteride_RT11 8.719663 8.010818 INCHIKEY:LVMYOUOJYSDZSC-UHFFFAOYNA-N C 22H 34N 2O 3 374.3 25.78 0.5154971 6-hydroxy-4-dodecanolide 8.036344 8.052113 8.10988 8.188352 8.137351 8.304772 8.210346 8.109025 7.977232 7.961444 8.012754 7.195743 INCHIKEY:YMOFCPXBTKJSSO-UHFFFAOYSA-N C 12H 22O 3 214.2 20.57 6.05E-09 6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside 9.213111 9.132977 9.149963 9.964744 9.833229 9.676798 9.173497 9.113834 9.130021 9.434533 9.262921 9.376295 9.209861 8.855881 8.855005 9.529626 9.059419 9.205571 9.239438 9.298689 9.335681 9.703601 9.621093 9.451634 INCHIKEY:BZWPYDSZGOMZNC-GQCTYLIANA-N C 21H 30O 12 474.2 1.03 3.07E-05 3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene_RT13 7.597239 8.38127 7.434803 8.314671 8.94123 7.900847 INCHIKEY:RRPFGKUHEMWGSW-RYNMLCPOSA-N C 13H 20 176.2 24.94 0.1268245 Dihydroisomorphine-3-glucuronide_RT1 7.681339 7.875429 7.674903 8.255181 8.240341 7.980066 7.572435 7.985294 7.56328 7.971125 8.142525 7.837275 7.354812 7.547725 7.077875 8.012584 7.910161 7.732997 7.578588 7.814014 7.859341 7.979429 7.821092 8.098854 INCHIKEY:KCPRJVDBLLJBMF-LGPQXENESA-N C 23H 29NO 9 463.2 5.18 0.001154565 MG(22:1(13Z)/0:0/0:0) 7.591294 6.89618 8.053855 6.849353 5.967715 7.345991 7.569055 6.953852 7.561665 5.724335 INCHIKEY:ZXNAIPHYBVMMPY-DHSLYTQISA-N C 25H 48O 4 412.4 15.83 5.26E-07 6-Pentyl-1,4-dioxan-2-one_RT4 7.912934 8.205424 8.196273 6.682255 7.84081 INCHIKEY:XTANXEGVDAOPFW-UHFFFAOYSA-N C 9H 16O 3 172.1 23.31 0.71382797 MLS001141017-01!(2S)-N-(3,4-difluorophenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide_RT1 8.999246 8.028283 INCHIKEY:TYNBQERPUSLOCV-BUSXIPJBSA-N C 19H 14F 2N 2O 4 372.1 0.55 0.50630283 4-Hydroxybenzyl isothiocyanate rhamnoside 6.478258 7.167279 7.287157 7.36892 7.283257 7.494179 7.477973 7.543694 7.443831 5.653419 7.323547 7.077553 6.772745 INCHIKEY:QAZIHHJTZPNRCM-UHFFFAOYNA-N C 14H 17NO 5S 311.1 5.93 3.76E-11 Vulgarole_RT3 7.964602 8.061819 7.90403 8.335638 8.260991 8.411823 8.184534 7.960801 7.995854 8.420877 8.454502 8.456802 7.958127 8.015922 7.945585 8.541168 8.383984 8.446663 7.90904 7.975918 8.377609 8.375649 8.234491 8.462169 INCHIKEY:QRRSWTCVSAQEPQ-UHFFFAOYNA-N C 12H 20O 3 212.1 13.78 1.22E-04 (1R*,2R*,4R*,8S*)-p-Menthane-1,2,8,9-tetrol 9-glucoside_RT2 7.594671 7.501488 7.691535 7.794904 7.670009 7.781403 7.776985 7.717775 7.64792 7.391817 7.68065 7.633915 INCHIKEY:OUUOFMUQJUUKQQ-UHFFFAOYNA-N C 16H 30O 9 366.2 19.28 5.74E-10 Aloe emodin w-acetate_RT2 6.664762 6.241266 6.232607 7.756883 7.704641 7.825397 8.117653 7.556572 8.065804 7.982444 8.045422 8.095494 8.14833 6.334645 7.799869 8.270918 8.112564 8.062041 8.052716 6.655708 6.358982 6.025302 INCHIKEY:FUECAILUKAJTBR-UHFFFAOYSA-N C 17H 12O 6 312.1 6.77 0.01709528 11'-Carboxy-alpha-chromanol_RT9 8.935051 INCHIKEY:FKTCHXAVPYGOSM-CUAXAMRHSA-N C 26H 42O 4 418.3 23.21 0.46627465 PGE1 alcohol 7.556413 7.600741 7.724432 7.080045 7.448844 7.793592 7.47564 7.362615 7.471311 7.490232 7.509449 6.894453 INCHIKEY:CMHCOGHTKXUQKW-KOAZGICHSA-N C 20H 36O 4 340.3 7.8 8.55E-07 Talaromycin A 6.151986 6.817163 6.76215 6.945728 7.09012 6.899548 8.338963 7.002549 6.932636 6.911896 6.541662 6.895742 6.85783 INCHIKEY:VDWRKBZMQNPUOB-UHFFFAOYNA-N C 12H 22O 4 230.2 20.57 9.76E-06 LysoPC(20:4(5Z,8Z,11Z,14Z)) 7.751652 7.0409 6.69817 5.384802 5.999671 7.294814 6.406582 7.379717 7.197888 INCHIKEY:LAXQYRRMGGEGOH-HHHXNRCGSA-N C 28H 50NO 7P 543.3 12.51 3.83E-04 Arginyl-Asparagine_RT7 9.218199 9.428978 9.330434 9.438881 9.31267 9.262156 INCHIKEY:JSLGXODUIAFWCF-UHFFFAOYSA-N C 10H 20N 6O 4 288.2 17.95 0.67440087 omega-hydroxyfinasteride_RT9 8.421651 INCHIKEY:LVMYOUOJYSDZSC-UHFFFAOYNA-N C 22H 34N 2O 3 374.3 23.75 0.46627465 1-Acetoxy-2-hydroxy-5,12,15-heneicosatrien-4-one 7.755672 7.545497 7.682499 7.393034 6.133502 5.46435 7.712182 7.775849 7.647585 5.171716 7.881619 7.832701 7.883646 6.884516 4.979794 6.608822 7.673454 7.873799 7.842918 5.808818 INCHIKEY:YLWJMUPPJKELEC-RSWURYEXSA-N C 23H 38O 4 378.3 16.61 6.38E-06 N-Acetylvaline 7.471536 7.534725 7.534806 7.668781 7.707773 7.752007 7.515114 7.605651 7.424484 7.644072 7.694256 7.719501 7.458016 7.324466 7.434585 7.751813 7.593688 7.721543 7.260479 7.482426 7.592874 7.747308 7.567474 7.599163 INCHIKEY:IHYJTAOFMMMOPX-UHFFFAOYSA-N C 7H 13NO 3 159.1 1.02 0.002359247 Prolyl-Asparagine 8.225845 8.244398 8.347007 8.332268 8.222594 8.329839 8.443774 8.307677 8.223083 8.249113 8.246804 INCHIKEY:JQOHKCDMINQZRV-UHFFFAOYSA-N C 9H 15N 3O 4 229.1 19.82 1.03E-04 Licoricesaponin C2 6.323555 5.72682 6.424383 6.368349 7.037842 7.023109 7.096609 6.877979 6.689443 7.002189 6.00689 6.589858 7.412536 6.679282 6.177728 6.549432 6.791684 6.91762 6.62998 INCHIKEY:WPDHECQXVOACTR-SVTLYNKKNA-N C 42H 62O 15 806.4 9.09 0.00612318 cis-3-Hexenyl pyruvate_RT1 7.29859 7.207196 7.136362 7.291242 7.345839 7.513113 7.203919 7.193263 6.999481 7.482711 7.49476 7.025693 7.185364 7.057678 7.623972 7.48907 7.129192 7.208406 7.342882 7.370331 7.313273 7.270618 INCHIKEY:LKNXTZXOBHAYSR-PLNGDYQASA-N C 9H 14O 3 170.1 8.21 0.8774072 Avenanthramide 1c 7.169518 7.415586 7.346995 7.25322 7.11479 7.3864 7.159686 7.117548 6.744038 7.192243 6.751962 7.066299 6.783406 6.993098 6.484875 7.13679 6.89931 7.216568 6.820458 7.4342 7.541008 7.193523 7.333357 7.110621 INCHIKEY:LLPIRWBXMYKFQM-SOFGYWHQSA-N C 16H 13NO 5 299.1 1.72 0.10070517 5-hexynoic acid_RT3 7.735342 7.647223 7.318298 7.316252 7.333547 7.134123 7.085215 7.335915 6.561109 7.874456 7.856491 7.782094 INCHIKEY:VPFMEXRVUOPYRG-UHFFFAOYSA-N C 6H 8O 2 112.1 2.12 1.46E-09 Rifapentine 6.764666 7.221179 6.300646 6.638632 6.831461 7.639741 7.426543 7.580878 7.191221 INCHIKEY:WDZCUPBHRAEYDL-GZAUEHORSA-N C 47H 64N 4O 12 876.5 12.42 0.002505548 10E,12E,14Z-Hexadecatrienal_RT4 8.398643 INCHIKEY:QXMRYABYXKUWCX-ZQCKCTFASA-N C 16H 26O 234.2 3.51 0.46627465 Ser-Val-Lys_RT4 7.8279 7.960774 INCHIKEY:LGIMRDKGABDMBN-UHFFFAOYSA-N C 14H 28N 4O 5 332.2 23.99 0.5526122 Goyaglycoside c_RT2 8.240616 7.881817 7.768669 8.421769 7.775702 8.018835 7.871123 7.733032 INCHIKEY:JYKQEJLWLRMCRC-MHWRWJLKNA-N C 38H 62O 9 662.4 20.36 0.24207832 3,12-Dioxochola-1,4-dien-24-oic Acid 5.436368 7.716111 7.655083 7.594856 7.772985 7.964202 7.940647 INCHIKEY:SKRZWFVAMJNPNQ-ZITKWAPYSA-N C 24H 32O 4 384.2 1.49 0 Symmetric dimethylarginine 5.781665 5.608862 6.918245 7.69906 7.749679 7.543919 6.615266 7.047869 7.433467 7.298819 6.552897 6.535532 7.035378 6.775625 6.494684 6.932539 INCHIKEY:HVPFXCBJHIIJGS-LURJTMIESA-N C 8H 18N 4O 2 202.1 3.24 4.78E-04 DGDG 34:3 6.984566 7.28686 7.31783 7.359564 6.940965 7.00154 7.347445 6.668891 7.659155 7.74207 INCHIKEY:OBSKUQLCTTYEBR-RIGYZBBCSA-N C 49H 86O 15 914.6 19.77 0.001867694 MLS001141017-01!(2S)-N-(3,4-difluorophenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide_RT3 9.060869 8.833474 8.675328 INCHIKEY:TYNBQERPUSLOCV-BUSXIPJBSA-N C 19H 14F 2N 2O 4 372.1 24.78 1.43E-06 Cluster of PA 42:7 8.153887 8.153563 8.258395 8.15428 8.275599 8.745806 7.847011 7.654726 7.954248 8.149732 8.203523 8.987009 8.261811 7.732823 7.938889 8.097823 7.681712 7.886324 8.442863 8.443756 8.183556 8.010422 8.073109 INCHIKEY:SNRSEJZDZOUUJL-JAHCHPKTNA-N C 45H 75O 8P 774.5 20.34 0.06212365 MG(20:3(5Z,8Z,11Z)/0:0/0:0)_RT2 7.09973 7.104059 7.222414 7.671602 7.769468 7.652722 7.142049 7.259346 7.135856 7.795851 7.721739 7.751318 7.39992 7.060719 7.238317 7.808477 7.526425 7.448481 7.198229 7.316286 7.346581 7.637684 7.536275 7.498974 INCHIKEY:NXOGCYSVLAIYAP-UXNAVHBBSA-N C 23H 40O 4 380.3 17.76 3.81E-06 Cluster of Piperochromenoic acid 8.279065 8.608995 8.412639 8.508099 8.36 8.435999 8.246825 8.041295 8.226626 8.272792 8.378693 8.463384 8.150131 8.143147 8.279042 8.42875 8.422 8.552352 8.254752 8.178313 8.164715 8.387915 8.323238 8.386285 INCHIKEY:MSDAWPKHHPLFBC-RQZCQDPDSA-N C 22H 28O 3 340.2 10.5 0.003171067 Nootkatol_RT2 8.821311 INCHIKEY:GFNWRKNVTHDNPV-UXOAXIEHSA-N C 15H 24O 220.2 4.14 0.46627465 O-adipoylcarnitine_RT1 8.937972 INCHIKEY:BSVHAXJKBCWVDA-UHFFFAOYSA-N C 13H 23NO 6 289.2 16.95 0.46627465 Benzoylecgonine-d3_RT2 8.347618 8.44205 INCHIKEY:GVGYEFKIHJTNQZ-FIBGUPNXSA-N C 16H 19NO 4 292.2 19.95 0.5552687 PIP(16:1(9Z)/18:1(11Z)) 7.63632 5.887341 8.213966 8.045424 8.026663 7.575257 8.250936 6.568985 6.316929 6.66845 8.239933 8.213234 INCHIKEY:LLHJWGTYVVEIGY-LBWJGPEZSA-N C 43H 80O 16P 2 914.5 9.23 2.21E-04 3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene_RT7 8.336334 INCHIKEY:RRPFGKUHEMWGSW-RYNMLCPOSA-N C 13H 20 176.2 10.32 0.46627465 3-hydroxy-cis-5-octenoylcarnitine_RT4 8.541964 8.552549 8.708 8.729874 8.787739 8.640984 8.522882 8.511482 8.85955 8.773273 8.634217 8.591157 8.576303 8.920627 8.810469 8.606556 8.605932 8.64447 8.700136 8.616207 8.640078 INCHIKEY:YVCSXKPTXFIUHA-SREVYHEPSA-N C 15H 27NO 5 301.2 18.27 0.7610285 Asparaginyl-Arginine_RT3 9.416646 9.391309 9.287552 9.356372 9.484009 9.422394 9.330842 9.29182 9.271379 9.418349 9.367689 9.339322 INCHIKEY:NPDLYUOYAGBHFB-UHFFFAOYSA-N C 10H 20N 6O 4 288.2 14.78 0.051136248 3alpha,12alpha-Dihydroxy-5beta-chola-7,9(11)-dien-24-oic Acid 7.243351 8.260346 8.257205 8.011574 7.171185 6.604992 6.934882 7.570815 7.004567 7.172092 INCHIKEY:MHMJDFLOHGJHIJ-UMNDTTGPSA-N C 24H 36O 4 388.3 12.77 4.04E-07 2-Hydroxyethyl acrylate 7.175327 7.169998 7.139576 7.248604 7.191834 5.158801 INCHIKEY:OMIGHNLMNHATMP-UHFFFAOYSA-N C 5H 8O 3 116 22.58 4.36E-05 5-Hexyltetrahydro-2-oxo-3-furancarboxylic acid_RT2 7.873725 9.289941 9.347057 9.41078 9.398926 9.364374 INCHIKEY:ZHNHBUOFMLNZNN-UHFFFAOYNA-N C 11H 18O 4 214.1 9.59 0.090109445 (1R,4R,5S)-5-Hydroxyfenchone glucoside_RT2 8.524633 8.559919 8.390371 8.777059 8.844672 8.595136 8.470915 8.534769 8.869442 8.597578 8.53907 8.563228 8.968052 8.826015 8.876646 8.561728 8.650506 8.765392 8.651378 8.64156 INCHIKEY:WZIIAEDQDFVGCF-UHFFFAOYSA-N C 16H 26O 7 330.2 18.31 0.2991248 Imidazole-4-acetaldehyde_RT5 5.2402 6.894434 8.092772 9.653525 INCHIKEY:MQSRGWNVEZRLDK-UHFFFAOYSA-N C 5H 6N 2O 110 17.53 0.21841691 2'',6''-Digalloyliriflophenone 3-C-glucoside 7.25386 7.532826 6.57247 6.128366 6.059942 7.774842 7.63234 7.606299 INCHIKEY:KSLXEOVMWLSIDW-UHFFFAOYNA-N C 33H 28O 18 712.1 2.14 4.07E-09 4E-Decenyl acetate_RT4 7.692722 5.762053 7.632507 7.289325 7.384407 7.179674 7.258342 INCHIKEY:OVBJYGLPPVUWAV-BQYQJAHWSA-N C 12H 22O 2 198.2 28.69 0.61062485 7E-Decenyl acetate_RT3 7.999912 8.135751 INCHIKEY:DEOHUYGDZACDBU-SNAWJCMRSA-N C 12H 22O 2 198.2 12.57 0.55239284 Benzoylecgonine-d3_RT1 8.352978 8.324009 8.380556 8.477533 8.434264 8.382838 8.225174 8.304528 8.291977 8.345771 INCHIKEY:GVGYEFKIHJTNQZ-FIBGUPNXSA-N C 16H 19NO 4 292.2 18.91 0.001750695 3-Hydroxy-1-phenyl-1-hexadecanone 8.191464 8.07746 8.105886 8.438306 8.387451 7.385629 8.417706 7.248082 8.383137 7.602195 7.929633 7.68929 8.411253 8.32935 8.337248 INCHIKEY:BHJLLBCJOQXMIH-UHFFFAOYNA-N C 22H 36O 2 332.3 16.18 0.069329485 Dihydroxyacetone (dimer)_RT5 7.980966 8.638832 8.316198 8.609604 INCHIKEY:KEQUNHIAUQQPAC-UHFFFAOYNA-N C 6H 12O 6 180.1 10.37 0.17625996 Bis(3-tert-butyl-2-hydroxy-5-methylphenyl) sulfide_RT1 8.964321 8.965858 8.957254 8.975964 8.795114 8.905443 INCHIKEY:MQWCQFCZUNBTCM-UHFFFAOYSA-N C 22H 30O 2S 358.2 16.2 0.512074 NCGC00380369-01!(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-4-methoxy-2,5-diphenylphenoxy)oxane-2-carboxylic acid_RT1 7.642449 7.676834 INCHIKEY:ULMASYHIMBKYFX-MDYSUIJBSA-N C 25H 24O 9 468.1 1.05 0.010680974 Ethyl 3-O-beta-D-glucopyranosyl-butanoate_RT2 7.599758 7.609247 8.50643 8.508419 8.499624 8.593902 8.525557 8.581423 8.577523 8.556643 8.414847 8.514279 8.476984 8.517496 INCHIKEY:HEBPYQNXDMDRKR-DSVRHLDHSA-N C 12H 22O 8 294.1 19.03 6.77E-15 Galiposin_RT1 8.192865 8.076716 7.785683 7.502666 7.197333 7.237909 8.052368 8.142022 8.241252 8.012642 7.912725 7.555487 INCHIKEY:AFLGTFMAMFQGGU-GHXNOFRVSA-N C 17H 12O 6 312.1 6.68 0.010439416 Onitin 7.440547 7.353731 7.432222 7.361136 7.469443 7.527531 7.385907 7.234434 7.288888 7.155534 7.321158 7.188422 INCHIKEY:GCMUHPCLXBXQDH-UHFFFAOYSA-N C 15H 22O 2 234.2 14.32 3.95E-11 2-Heptylbenzothiazole 8.483164 8.538703 8.440392 8.72532 8.707962 8.833648 8.619916 8.459699 8.473553 8.870632 8.754006 8.885726 8.543907 8.460512 8.553496 8.969723 8.846443 8.933978 8.508419 8.569394 8.667151 8.713346 8.692125 8.639412 INCHIKEY:SJZWEHXSUIPACF-UHFFFAOYSA-N C 14H 19NS 233.1 20.68 1.72E-06 Cinitapride_RT2 8.649312 8.748806 8.794243 8.86927 8.713764 8.593602 INCHIKEY:ZDLBNXXKDMLZMF-UHFFFAOYSA-N C 21H 30N 4O 4 402.2 13.35 0.18604319 beta-(2-Methoxyphenoxy)-lactic acid 8.063465 8.192782 7.913221 8.278234 8.185326 8.527262 8.502121 8.5701 8.580115 8.256329 8.173189 8.269487 8.403489 8.343834 8.353106 7.737903 7.868341 8.277447 8.070801 8.027381 7.772665 7.917601 INCHIKEY:MXVBBOLVTSAHEX-UHFFFAOYNA-N C 10H 12O 5 212.1 2.05 1.46E-04 5-Hydroxy-7,2',4'-trimethoxy-3',6'-diketoflavone_RT1 6.700638 8.2636 8.3828 8.122668 6.412187 8.739668 9.108092 8.724179 6.392674 8.922675 9.22042 8.691207 7.071734 9.419363 8.93945 INCHIKEY:QAIQCPTUJVELPX-UHFFFAOYSA-N C 18H 14O 8 358.1 2.2 3.70E-07 L-beta-aspartyl-L-alanine _RT2 7.647907 7.619362 7.829231 7.836981 7.647216 7.963635 8.043964 7.811187 7.569422 7.687211 7.764977 INCHIKEY:ARSVRKCVNFIICJ-UHFFFAOYSA-N C 7H 12N 2O 5 204.1 19.97 5.99E-04 n-Dodecylamine_RT4 8.35761 8.10171 7.749419 8.228165 8.385194 8.499913 8.291288 8.248372 8.194166 8.447005 8.278044 8.430525 8.167105 5.797292 8.207359 8.297933 8.268416 8.382256 8.200035 8.46624 8.251426 8.041156 INCHIKEY:JRBPAEWTRLWTQC-UHFFFAOYSA-N C 12H 27N 185.2 24.41 0.5827787 MLS001141017-01!(2S)-N-(3,4-difluorophenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide_RT2 8.492549 8.257351 8.36937 8.832498 INCHIKEY:TYNBQERPUSLOCV-BUSXIPJBSA-N C 19H 14F 2N 2O 4 372.1 2.6 0.05444113 4'-Hydroxy-5,5'-diisopropyl-2,2'-dimethyl-3,4-biphenylquinone 8.280939 8.411902 8.239244 8.370296 8.321505 8.312061 8.310465 8.18173 8.272392 8.175834 8.280942 8.375688 8.100528 8.205847 8.298005 8.358158 8.322042 8.412608 8.25746 8.053496 8.101347 8.273372 8.30459 8.313363 INCHIKEY:SFQOHOOISXSOPJ-UHFFFAOYSA-N C 20H 24O 3 312.2 9.79 0.0437533 2-O-Acetylarbutin 5.99917 5.78745 6.571123 6.934172 7.406775 6.978265 6.998664 7.223402 7.464863 7.633067 7.262233 INCHIKEY:QLDACILJKOVPDG-UHFFFAOYNA-N C 14H 18O 8 314.1 2.03 1.24E-05 Anthenoside A_RT1 8.179438 8.063785 8.392047 8.413099 8.48786 8.632391 8.404817 8.247748 7.846445 8.320484 8.420373 8.237656 8.120518 8.197465 7.994033 8.40166 8.315555 8.339503 INCHIKEY:RNKLRQYEPYNQHD-NSMQWETHSA-N C 38H 65NO 9 679.5 18.27 0.029584398 5-Oxo-2(5H)-isoxazolepropanenitrile_RT2 7.520548 7.738283 7.619332 7.93603 8.012336 7.84735 7.487962 INCHIKEY:DNSSEQBYSHSUGR-UHFFFAOYSA-N C 6H 6N 2O 2 138 3.04 0.18396705 PA 42:6_RT2 7.517985 7.779123 7.707308 7.694728 8.012592 5.764322 7.184899 7.423483 7.750344 7.569219 INCHIKEY:WEFDGHNQPJARRT-RZRJMXCZNA-N C 45H 77O 8P 776.5 16.79 1.60E-04 Gingerglycolipid A_RT2 7.667713 7.318785 7.426659 7.639404 7.448215 7.546007 7.949673 7.538529 7.93332 7.678635 7.768201 7.908842 INCHIKEY:MPSGDHOYFIUPSO-PDBXOOCHNA-N C 33H 56O 14 676.4 12.15 7.68E-08 LY 171883_RT4 8.568479 INCHIKEY:MWYHLEQJTQJHSS-UHFFFAOYSA-N C 16H 22N 4O 3 318.2 17.78 0.46627465 Sulfinpyrazone sulfide_RT6 9.903038 9.261486 9.143237 INCHIKEY:PLGXGMUJUXKCDD-UHFFFAOYSA-N C 23H 20N 2O 2S 388.1 26.15 0.0822229 2,5,8,9-tetracetoxy-15-hydroxy-3-benzoyloxyacetoxy-7-isobutyroyloxy-14-oxojatropha-6(17),11E-diene 5.991473 7.105011 6.734657 6.617527 7.24308 6.770811 6.280162 6.788826 6.495744 5.733147 5.638968 6.322726 INCHIKEY:MYTOZWCQVXHVIO-FIPQVRSLSA-N C 41H 52O 16 800.3 8.52 2.72E-06 Methyl-3-ethyl-butanoate 8.924502 8.632202 8.540419 7.601099 6.841844 7.659535 8.761487 8.895331 9.085368 7.321632 7.521497 8.018597 8.955198 9.034242 9.02935 7.360703 7.224756 7.926487 8.781355 8.703693 8.212431 7.483432 7.315578 6.181667 INCHIKEY:LBUDVZDSWKZABS-UHFFFAOYSA-M C 7H 13O 2 129.1 10.15 1.38E-05 Dimetan_RT3 7.674246 7.926847 8.279469 8.014603 8.025746 7.603541 7.671579 7.757672 7.822005 7.585847 INCHIKEY:ITEQSCBLCCNACE-UHFFFAOYSA-N C 11H 17NO 3 211.1 3 3.46E-05 (+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one_RT4 7.278861 INCHIKEY:PQDRXUSSKFWCFA-SOFGYWHQNA-N C 13H 22O 194.2 10.35 0.46627465 Diethyl phthalate_RT1 8.107594 8.118275 INCHIKEY:FLKPEMZONWLCSK-UHFFFAOYSA-N C 12H 14O 4 222.1 0.22 0.5587465 N-Carbamoylsarcosine_RT4 6.90931 7.317561 7.207814 6.4554 7.341874 7.044294 7.369507 6.514957 6.372131 7.352839 7.5743 8.936596 5.596542 5.224366 7.273665 7.320538 6.845658 INCHIKEY:SREKYKXYSQMOIB-UHFFFAOYSA-N C 4H 8N 2O 3 132.1 20.72 2.65E-05 PE(22:5(4Z,7Z,10Z,13Z,16Z)/16:0) 8.53812 8.05092 7.713823 8.30183 8.198279 8.369943 INCHIKEY:IGLDAKIUZPDOCH-XHZSNTCFSA-N C 43H 76NO 8P 765.5 19.61 0.005901627 S-Japonin_RT3 7.816174 7.808984 7.773019 7.88896 7.852458 8.024914 7.978291 7.862183 7.61395 7.837591 7.773021 7.830617 INCHIKEY:HDHDUJDLKYTRAS-VOTSOKGWNA-N C 19H 28O 3S 336.2 19.17 3.28E-09 Ustiloxin D 5.774141 6.912614 6.641665 7.403605 6.547075 7.648131 7.38761 6.29072 6.137862 7.63896 6.128737 INCHIKEY:GDXLZSYACWZHOC-UHFFFAOYNA-N C 23H 34N 4O 8 494.2 6.59 7.54E-05 PE-NMe(O-16:0/O-16:0) 7.206119 7.298345 7.514706 7.547952 7.708221 7.717582 7.191117 7.413376 7.431766 7.692075 7.618908 7.745597 7.239697 7.342571 7.427775 7.872797 7.907712 7.502071 7.534753 7.277413 7.405127 7.575084 7.461353 7.618852 INCHIKEY:DLUZETFTJHYZNV-KXQOOQHDSA-N C 38H 80NO 6P 677.6 16.29 0.00278409 (-)-Epigallocatechin sulfate 7.774971 7.654286 7.669318 6.122183 8.15857 7.92834 8.080395 8.204307 8.353583 8.4177 5.93013 7.054469 7.859967 7.771843 7.677182 INCHIKEY:PFNBTZIECYHRTC-WFASDCNBSA-M C 15H 13O 10S 385 1.29 1.32E-09 Lysyl-Glutamate_RT4 8.793529 9.23877 9.218899 9.277828 8.915183 8.827188 9.308523 8.80582 9.293753 8.883496 9.355607 9.253823 9.183582 8.909769 9.1548 8.770185 INCHIKEY:UGTZHPSKYRIGRJ-UHFFFAOYSA-M C 11H 20N 3O 5 274.1 20.62 0.003846991 S-Japonin_RT2 8.840254 INCHIKEY:HDHDUJDLKYTRAS-VOTSOKGWNA-N C 19H 28O 3S 336.2 17.71 0.46627465 2-Octenal_RT2 7.901596 6.553163 7.827025 8.02968 7.453567 7.769084 5.665965 8.091521 8.801939 7.897273 INCHIKEY:LVBXEMGDVWVTGY-SREVYHEPSA-N C 8H 14O 126.1 2.13 1.48E-04 Formononetin 7-(6''-malonylglucoside) 6.765222 6.897294 7.305357 7.66171 7.985723 8.16045 6.430427 6.827431 6.712731 7.859142 7.796607 7.845443 6.849079 6.701985 6.096906 7.688881 7.969086 7.928672 6.728189 6.848653 6.869267 8.002909 7.79001 7.883996 INCHIKEY:RDTAGQKYPGLCBK-UHFFFAOYNA-N C 25H 24O 12 516.1 6.18 2.60E-07 Ikarisoside F 6.191941 6.190707 6.317255 7.165603 7.539192 7.647844 6.23657 6.374718 5.6375 6.91629 6.896594 7.124594 6.359735 6.171603 6.797096 5.54227 6.499813 5.84415 6.085423 6.565294 7.324662 7.102036 7.323702 INCHIKEY:ASPIQZXMZNLGRL-BJXYGKQUSA-N C 31H 36O 14 632.2 1.01 6.31E-04 Glutamyl-Lysine_RT3 8.89904 9.066011 9.122078 8.946825 INCHIKEY:BBBXWRGITSUJPB-UHFFFAOYSA-M C 11H 20N 3O 5 274.1 18.9 0.20462777 Didymocalyxin B 6.842836 6.823659 6.556903 8.519934 8.422299 8.523328 7.482951 6.816773 6.768529 8.586918 8.47833 8.558674 6.783173 6.720754 6.821024 8.595869 8.619696 8.573661 6.641172 6.808314 7.122305 8.46404 8.299968 8.350679 INCHIKEY:SYJASFPLLHXQRX-VZZMMMTHSA-N C 28H 22O 7 470.1 5.96 6.33E-11 Galunisertib 7.100318 7.023843 6.950125 6.74758 6.378344 7.025971 6.708208 6.560316 5.605144 6.458689 5.414024 6.681129 6.616515 6.317337 6.750548 6.203208 7.016853 7.242424 6.712621 6.761771 6.660381 INCHIKEY:IVRXNBXKWIJUQB-UHFFFAOYSA-N C 22H 19N 5O 369.2 1.72 8.18E-04 10-keto stearic acid_RT2 7.875686 8.330609 8.141596 9.422995 7.358068 7.388734 8.204011 8.244221 8.126578 7.382725 7.50563 8.219312 6.951547 8.305442 7.424577 7.535605 7.870372 8.155625 7.920364 7.733364 7.362257 7.424785 INCHIKEY:BGKROBBCCGUUCF-UHFFFAOYSA-N C 18H 34O 3 298.3 9.9 0.21387412 1,9-Nonanedithiol_RT1 8.985203 8.944941 8.959614 INCHIKEY:GJRCLMJHPWCJEI-UHFFFAOYSA-N C 9H 20S 2 192.1 14.35 0 Hydroxystilbamidine Isethionate 5.367804 7.570362 7.44019 7.385747 7.497231 7.615015 7.470037 6.767332 5.297893 5.932955 INCHIKEY:VIDDZUWWPMDEHU-LTTFOTGMSA-N C 20H 28N 4O 9S 2 532.1 0.99 1.05E-09 Pipamperone_RT4 8.772815 8.805723 INCHIKEY:AXKPFOAXAHJUAG-UHFFFAOYSA-N C 21H 30FN 3O 2 375.2 20.49 0.5582803 4-Methoxybenzyl O-(2-sulfoglucoside) 8.493557 8.430935 8.442596 9.35975 9.299092 9.284069 8.35987 8.302469 8.21125 9.371482 9.278872 9.244427 8.313548 8.069616 7.815412 9.374213 9.507531 9.576082 8.345504 8.658109 8.94109 9.646832 9.532271 9.422727 INCHIKEY:LILHPDXFNPJEJC-UHFFFAOYNA-N C 14H 20O 10S 380.1 1.3 2.75E-09 NCGC00169670-02!(2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 7.981038 7.460861 7.165879 6.935238 7.438177 7.395027 7.435347 7.185712 7.306259 4.983299 5.944012 7.233631 7.286119 7.208142 INCHIKEY:WEKCEGQSIIQPAQ-FKLBZQFOSA-N C 28H 36O 13 580.2 8 1.70E-10 6-Epi-7-isocucurbic acid glucoside_RT7 8.757356 8.629111 9.073454 8.76407 8.797424 8.775271 8.855573 9.160345 9.075708 8.918361 INCHIKEY:GJZJZRWFRZFTEE-ONEGZZNKNA-N C 18H 30O 8 374.2 15.89 0.45822376 Cysteineglutathione disulfide 8.123073 8.008217 8.038925 8.298242 8.485712 8.406309 7.809192 7.989018 7.877398 8.29225 8.444063 8.489435 7.962411 8.010196 7.967986 8.359756 8.45359 8.609632 7.681397 8.042881 8.224149 8.387955 8.209263 7.935392 INCHIKEY:BNRXZEPOHPEEAS-PPSBICQBSA-N C 13H 22N 4O 8S 2 426.1 4.62 6.23E-04 Cluster of NCGC00380586-01!methyl 4,5,6-trihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)oxycyclohexene-1-carboxylate 7.003367 6.644705 6.629506 7.841252 7.54127 7.34222 7.5399 7.016502 7.367339 7.222301 7.488955 7.009552 7.228004 7.417318 7.003297 7.262273 6.401643 7.157018 7.685764 7.539291 7.768866 INCHIKEY:VTWHFQDOQSSIID-UHFFFAOYSA-N C 12H 16O 8 288.1 1.01 0.86266977 Alkaloid RC 7.668234 7.687819 7.774043 7.866052 7.872342 7.755377 7.783109 7.733806 7.781736 8.107288 7.803634 7.816039 INCHIKEY:LOJGKLLTOGPATF-UHFFFAOYNA-N C 26H 29NO 11 531.2 0.98 1.10E-08 Trehalulose_RT8 8.113396 7.659986 7.88786 INCHIKEY:NMXLJRHBJVMYPD-UHFFFAOYNA-N C 12H 22O 11 342.1 13.62 0.27814293 Phosphoric acid 7.794971 7.770449 7.866268 7.952379 8.040554 8.081569 7.764343 7.835233 7.781538 7.904251 8.191639 8.183575 7.744267 7.746472 7.775238 8.020329 7.864138 8.246363 7.703828 7.670666 7.565657 7.797248 7.598097 7.659355 INCHIKEY:NBIIXXVUZAFLBC-UHFFFAOYSA-N H 3O 4P 98 0.85 2.72E-04 (+)-threo-2-Amino-3,4-dihydroxybutanoic acid_RT2 8.504684 7.146878 7.25877 7.358048 7.388908 8.422093 5.599478 7.568146 8.339561 8.338575 8.485849 INCHIKEY:JBNUARFQOCGDRK-UHFFFAOYSA-N C 4H 9NO 4 135.1 4.72 0.10826015 Cluster of Gluconasturtiin 8.751403 8.614176 8.582048 9.010754 9.01097 9.058865 8.375986 8.359428 8.20618 8.653841 8.804263 8.82009 8.3366 7.91863 7.948816 8.763 8.421999 8.622523 8.283549 8.532578 8.492297 8.877988 8.699387 8.757545 INCHIKEY:CKIJIGYDFNXSET-MFIRQCQASA-N C 15H 21NO 9S 2 423.1 1.03 4.12E-06 Decamethyltetrasiloxane 8.693051 8.666551 8.487642 8.116764 7.916906 8.182887 8.555824 8.762855 8.333622 8.328389 8.202389 8.261494 7.982797 8.39027 8.346682 8.282796 8.64321 8.558863 8.618681 7.449267 8.18905 7.845639 INCHIKEY:YFCGDEUVHLPRCZ-UHFFFAOYSA-N C 10H 30O 3Si 4 310.1 26.01 1.26E-04 2,6-Dimethyl-7-octene-1,6-diol 8-O-glucoside_RT2 7.153951 7.140909 6.751131 7.18376 7.382809 7.409415 7.109591 6.845167 7.066369 7.499702 7.149097 7.470181 7.238112 7.059326 7.22477 7.487957 7.220359 7.274006 7.060367 7.092559 7.275291 7.063265 7.049092 6.731791 INCHIKEY:BTUZVFURXAOVBC-UHFFFAOYNA-N C 16H 30O 7 334.2 20.66 0.025644952 N-Acetylglutamine 8.497223 8.43721 8.476285 INCHIKEY:KSMRODHGGIIXDV-UHFFFAOYSA-N C 7H 12N 2O 4 188.1 19.78 0.11432413 Chinenoside I 7.837997 7.545882 7.769933 7.136841 6.939039 7.785243 7.876638 7.886014 7.916793 7.112712 6.986515 6.795057 7.942024 7.91006 7.903257 6.384794 6.592486 7.236335 7.950321 7.899676 7.973523 6.762335 6.549981 6.696655 INCHIKEY:JLPOKVNPMNEDMF-UHFFFAOYNA-N C 49H 80O 23 1,036.50 11.63 4.62E-06 9'-Carboxy-gamma-chromanol 8.456013 8.447813 8.446733 8.321987 8.217158 8.165375 8.512916 8.40582 8.397775 8.289921 7.956966 7.985185 8.422514 8.472535 8.491966 8.184918 7.970931 8.388261 8.442736 8.61265 8.569092 8.274884 8.225986 8.281139 INCHIKEY:ODQOKHVJIYTOQE-NXHTTZLHSA-N C 23H 36O 4 376.3 15.66 9.07E-04 Diethyl phthalate_RT2 9.223736 INCHIKEY:FLKPEMZONWLCSK-UHFFFAOYSA-N C 12H 14O 4 222.1 3.3 0.46627465 5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate 6.998957 7.06594 6.346668 7.012528 7.420072 7.258476 7.495944 7.361016 7.66556 INCHIKEY:WHKYNCPIXMNTRQ-UHFFFAOYSA-N C 5H 6N 4O 5 202 1.17 4.81E-09 D-(-)-Tagatose_RT3 7.949569 5.412907 7.625512 5.257819 INCHIKEY:LKDRXBCSQODPBY-OEXCPVAWSA-N C 6H 12O 6 180.1 5.39 0.33294222 1,4-Bis[4-[(2,5-dioxo-1-pyrrolidinyl)oxy]-4-oxobutyl]-1,4-diazoniabicyclo[2.2.2]octane dication 8.717576 INCHIKEY:UNKFBSBMCKTTEE-UHFFFAOYSA-N C 22H 32N 4O 8 480.2 8.53 0.46627465 2-Methylpropyl benzoate_RT1 7.301938 6.83642 7.076075 7.394022 7.523921 7.493466 7.340474 7.005442 7.204095 7.470232 7.368534 7.441083 7.100943 7.133301 7.314567 7.622113 7.517137 7.488161 7.270959 7.220557 7.261506 7.375446 7.404749 7.467091 INCHIKEY:KYZHGEFMXZOSJN-UHFFFAOYSA-N C 11H 14O 2 178.1 7.39 0.001391274 2-Keto-6-acetamidocaproate_RT2 9.122904 9.1665 9.087572 9.47828 9.482047 9.617539 8.719604 8.759089 9.111659 9.617356 9.439842 9.401761 9.238995 8.910593 9.183248 9.762091 9.471622 9.717025 9.161188 9.207417 9.109066 9.520622 9.479195 9.444354 INCHIKEY:NGCXIFFZXAZRAF-UHFFFAOYSA-N C 8H 13NO 4 187.1 19.82 9.62E-06 7-Hexyl-2-oxepanone_RT2 8.383102 8.105696 8.004821 7.438009 6.886649 7.920533 8.362088 8.097574 6.511702 8.416871 6.854503 7.777653 6.630342 8.368553 8.552716 8.439002 8.546384 6.620749 6.279002 6.440319 INCHIKEY:FRTMRFCNTDDSOB-UHFFFAOYNA-N C 12H 22O 2 198.2 12.44 0.51142466 Pentadecylic acid_RT2 7.126353 7.687738 7.907673 7.848644 7.805727 8.087875 7.914206 7.807446 7.769458 7.020975 7.760655 7.500479 INCHIKEY:WQEPLUUGTLDZJY-UHFFFAOYSA-N C 15H 30O 2 242.2 15.54 6.35E-07 Taurolithocholate sulfate 6.165134 8.177167 5.569558 6.249002 8.243789 7.87627 8.215491 8.200687 8.17217 6.132399 5.986215 6.221761 6.074651 7.888191 8.259609 INCHIKEY:HSNPMXROZIQAQD-GBURMNQMSA-N C 26H 45NO 8S 2 563.3 8.34 0.006269193 PE(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 7.621195 7.281848 7.000032 6.424786 7.6802 7.13112 7.853837 7.590048 INCHIKEY:KCWGBXXAJHVZNN-KOYQJJOGSA-N C 25H 42NO 7P 499.3 11.76 4.26E-04 Butyl propyl disulfide_RT1 9.457849 9.014145 INCHIKEY:VITWKRWSBFUVDT-UHFFFAOYSA-N C 7H 16S 2 164.1 10.94 0.52935153 MLS001142919-01! 7.396994 7.395508 7.562182 7.832613 7.627836 7.768486 7.64479 7.77039 7.923083 INCHIKEY:CNJJMBLXGCDBGS-LQWHRVPQSA-N C 25H 31N 5O 4S 497.2 8.12 1.91E-06 3,8-dimethoxy-5,7-dihydroxy-3',4'-methylenedioxyflavone_RT2 8.566408 7.912991 8.655564 8.420735 8.30237 8.375998 8.890999 8.222446 INCHIKEY:WGJDKSZLQCVWMG-UHFFFAOYSA-N C 18H 14O 8 358.1 3.25 0.14400639 Erysothiopine 7.523762 7.648883 7.339298 8.001345 8.07787 7.919466 7.20946 7.037298 8.089923 8.304327 7.650787 7.482217 7.444661 7.923511 7.896875 7.902663 6.936033 5.844934 5.60954 7.630432 7.616484 7.051191 INCHIKEY:HNDYDGVKLJMGCM-UHFFFAOYSA-N C 19H 21NO 7S 407.1 6.43 0.013715816 Cluster of Ticagrelor 8.280989 7.802775 8.090555 8.105245 7.748249 7.25764 7.89508 7.749216 7.453933 7.176611 7.307558 6.863903 7.87777 6.253315 6.576525 7.286569 7.277366 6.485199 8.080881 8.409854 8.636326 7.854824 8.213415 8.32501 INCHIKEY:OEKWJQXRCDYSHL-FNOIDJSQSA-N C 23H 28F 2N 6O 4S 522.2 1.02 0.003049603 3-(3-Ethyloxiranyl)-2-propenal 7.44937 7.656412 7.692492 6.71138 5.924148 6.165401 7.820227 7.014157 6.36633 7.073997 INCHIKEY:PGTKHYGKDOAHEN-ONEGZZNKNA-N C 7H 10O 2 126.1 1.04 8.95E-05 Phenethyl phenylacetate 8.379133 8.39319 8.368504 8.475112 8.246023 8.49072 8.408476 8.543492 8.40473 8.365618 8.34197 8.404228 INCHIKEY:ZOZIRNMDEZKZHM-UHFFFAOYSA-N C 16H 16O 2 240.1 19.87 5.06E-10 3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene_RT4 8.286271 INCHIKEY:RRPFGKUHEMWGSW-RYNMLCPOSA-N C 13H 20 176.2 4.63 0.46627465 Paramethasone_RT1 8.655038 8.747161 8.508384 8.962314 8.688166 8.684753 8.971527 8.686356 8.749062 8.942931 8.784918 8.934006 8.83483 8.838861 INCHIKEY:MKPDWECBUAZOHP-AFYJWTTESA-N C 22H 29FO 5 392.2 16.03 0.72448033 Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine_RT3 8.614989 8.981016 8.690961 8.746838 9.082164 8.964333 8.837955 8.859566 8.92008 8.81892 INCHIKEY:RQGPQWUKHADVPF-UHFFFAOYNA-N C 15H 31NS 2 289.2 16.84 0.33969223 4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate) 6.878857 6.914876 6.749367 8.309513 8.370112 8.470877 7.275175 6.731349 6.61867 8.361956 8.224788 8.318027 6.514153 6.477718 6.539557 8.326469 8.314787 8.279346 6.53534 6.83166 6.89097 8.440334 8.340729 8.204577 INCHIKEY:HFWSXNDMKGHKRD-VSVVGSIZNA-N C 24H 22O 11 486.1 5.96 1.18E-11 (24S)-24-fluoro-1alpha,25-dihydroxyvitamin D2 / (24S)-24-fluoro-1alpha,25-dihydroxyergocalciferol 6.574557 7.262937 7.105434 8.01537 7.472754 7.315678 6.963121 7.496025 7.365826 7.961604 7.544919 7.452681 INCHIKEY:NYQPKLHIAIIMRX-MIKOUBCXSA-N C 28H 43FO 3 446.3 15.92 3.71E-07 Austalide C 6.200323 6.703787 6.430596 6.155399 8.215606 6.792887 7.970101 8.167359 8.059414 5.985884 5.557799 5.250664 6.064111 5.942412 7.032344 6.818356 INCHIKEY:CSYWTGORJHMPOT-UHFFFAOYNA-N C 30H 38O 11 574.2 8.33 0.003938787 C.I. Acid Red 13 7.250247 7.27633 6.927245 7.68134 7.646754 7.540874 7.564719 7.816496 7.428235 7.341767 7.347264 7.055031 INCHIKEY:NLWPUNWFCUWCEU-QURGRASLSA-N C 20H 14N 2O 7S 2 458 2.19 3.08E-09 Salicylic acid_RT1 7.705917 7.7412 7.457755 7.000946 7.297029 7.226764 7.290414 7.159341 7.593745 7.825202 7.831306 INCHIKEY:YGSDEFSMJLZEOE-UHFFFAOYSA-N C 7H 6O 3 138 1.03 7.33E-08 PG 26:7 6.68327 7.097163 7.19845 6.928176 6.457246 7.058246 6.124321 5.805102 7.408055 7.712398 7.958687 INCHIKEY:NSPLNLOPJQCNFR-QNKKZEFYSA-N C 32H 49O 10P 624.3 12.18 7.36E-10 (E,E)-Futoamide 7.40892 7.299902 7.447145 6.448007 6.410771 6.589529 7.377632 7.326566 7.411777 7.316433 7.477819 7.263334 5.216893 7.277673 8.731719 7.166923 6.805918 7.018412 6.099635 INCHIKEY:MRUXVACSRPRMSN-KQQUZDAGSA-N C 18H 23NO 3 301.2 10.32 9.28E-08 N-Nonanoylglycine_RT2 7.097542 7.268 7.052561 7.225886 7.141877 6.990073 5.178567 7.121384 6.921865 6.8909 5.228804 7.075542 7.238505 7.255848 INCHIKEY:JXDFEUKNHBHUCP-UHFFFAOYSA-N C 11H 21NO 3 215.2 10.8 2.66E-15 (S,Z)-Lyratol acetate 7.818799 7.312466 7.750189 7.766784 7.906342 7.677633 8.004074 7.964031 7.104261 7.561945 7.534183 7.428958 INCHIKEY:MYZPBDIATBBLPX-JXMROGBWNA-N C 12H 18O 2 194.1 6.46 7.83E-06 (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] 7.952382 7.913407 8.033283 5.350093 7.909324 7.983844 7.795635 7.865731 7.748901 7.950696 7.936647 8.158279 8.2761 5.340994 INCHIKEY:UXRVDKWULKVYPG-UHFFFAOYNA-N C 35H 54O 14 698.4 11.5 0 5-(Diethoxyphosphoryl)-5-methyl-1-pyrroline-N-oxide-biotin 6.226752 7.075841 6.793749 7.393056 7.585746 7.501812 7.014186 7.345009 7.301056 6.674698 6.062139 INCHIKEY:UAQUUBGIOJZAFO-UHFFFAOYSA-N C 24H 42N 5O 8PS 591.2 0.98 8.40E-08 Negletein 6-[rhamnosyl-(1->2)-fucoside] 5.374595 6.562609 6.812293 6.456008 6.76477 7.304433 6.666037 7.402883 6.034251 6.573148 INCHIKEY:HKKXKZVCSZYRHK-UHFFFAOYNA-N C 28H 32O 13 576.2 6.67 9.15E-04 (9R,10S,12Z)-9,10-Dihydroxy-8-oxo-12-octadecenoic acid_RT2 7.46894 6.789381 6.709203 5.426063 5.984146 6.554178 7.026608 8.158247 8.143353 6.376935 6.828157 INCHIKEY:NIOKCFABUMZUDL-RMKNXTFCNA-N C 18H 32O 5 328.2 6.87 7.61E-06 Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine_RT1 8.957103 8.950784 9.010292 8.877886 8.691776 8.735089 9.015869 8.842194 8.984539 8.871635 8.845184 INCHIKEY:RQGPQWUKHADVPF-UHFFFAOYNA-N C 15H 31NS 2 289.2 15.33 0.21224703 MLS001141017-01!(2S)-N-(3,4-difluorophenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide_RT4 8.895681 INCHIKEY:TYNBQERPUSLOCV-BUSXIPJBSA-N C 19H 14F 2N 2O 4 372.1 29.05 0.46627465 (Z)-15-Oxo-11-eicosenoic acid 7.622361 7.254912 7.239487 5.943627 6.823877 7.402898 7.597792 6.074642 7.174442 7.58293 7.477477 7.313117 6.681351 INCHIKEY:BMSUKKKAAVHUEW-PKNBQFBNSA-N C 20H 36O 3 324.3 8.78 4.26E-06 2-Ethyl-8-methyl-1,7-dioxaspiro[5.5]undecane_RT1 8.423065 INCHIKEY:ICQGEBLJYVWKBA-UHFFFAOYSA-N C 12H 22O 2 198.2 3.3 0.46627465 Norecasantalic acid_RT5 8.934673 INCHIKEY:LDSSHHGVKDZTIX-UHFFFAOYNA-N C 11H 16O 2 180.1 17.8 0.46627465 2,2,4-Trimethyl-1,3-pentadienol diisobutyrate_RT1 8.489653 8.528148 8.580944 8.367713 7.810234 8.24194 8.666812 8.214388 7.479011 5.012341 7.848513 8.814428 8.946204 INCHIKEY:OMVSWZDEEGIJJI-UHFFFAOYNA-N C 16H 30O 4 286.2 9.75 0.019099783 N-Stearoyltaurine_RT7 8.852909 8.287489 8.658418 8.442216 9.020901 8.28384 8.297927 8.201994 9.014143 8.349741 INCHIKEY:LMIJIHJZVURGQK-UHFFFAOYSA-N C 20H 41NO 4S 391.3 20.07 0.12306524 4-Amidinophenylmethanesulfonyl fluoride_RT2 7.266541 7.304052 7.352881 INCHIKEY:PMHUSCHKTSTQEP-UHFFFAOYSA-N C 8H 9FN 2O 2S 216 1.12 0.13125429 (3S,6E)-Nerolidol_RT1 7.44768 INCHIKEY:JIFKIUVSUFVKTE-RSKUSDAESA-N C 13H 22O 194.2 2.2 0.46627465 2,4-Dinitrophenol_RT2 6.441548 7.332446 7.020282 6.133114 6.719054 7.211991 7.009797 7.092989 6.580431 6.861593 6.22345 INCHIKEY:UFBJCMHMOXMLKC-UHFFFAOYSA-N C 6H 4N 2O 5 184 2.22 7.94E-04 Ascladiol_RT1 6.679391 7.013453 7.0558 7.503695 7.912992 6.980678 6.94438 7.182625 7.15533 5.721542 5.726267 5.480664 7.252041 7.215043 7.180182 5.275874 5.497634 6.119369 6.85839 6.773961 7.054961 7.380998 7.68389 7.667863 INCHIKEY:LYJDVGNTDYPSTE-LZCJLJQNSA-N C 7H 8O 4 156 0.97 1.49E-07 1H-Indole, 3-[3-[4-[2-(3,4-difluorophenyl)ethyl]-1-piperazinyl]propyl]-5-(4H-1,2,4-triazol-4-yl)- 7.613461 7.778359 INCHIKEY:SGMZXGQIMCPURW-UHFFFAOYSA-N C 25H 28F 2N 6 450.2 8.38 0.55017185 Aminofurantoin_RT1 7.647424 7.44373 7.609851 7.970781 8.013515 7.866275 7.112984 7.038384 6.889168 7.845965 7.939147 7.856561 7.133995 6.998114 6.960456 7.837665 7.793724 7.814554 7.231806 7.291405 7.277728 8.087153 8.146693 8.093338 INCHIKEY:KLJOOBXQOIHZQM-XCVCLJGOSA-N C 8H 8N 4O 3 208.1 0.9 5.20E-12 Butyl isopropyl disulfide_RT3 9.578399 9.427371 9.688637 9.702363 9.702604 9.456483 9.68628 9.597288 9.492075 9.499742 9.677923 9.654312 9.672516 9.504654 9.489357 9.42835 9.733684 9.699372 9.636433 INCHIKEY:HODYAASMHKKQBS-UHFFFAOYSA-N C 7H 16S 2 164.1 19.78 0.02985004 Dehydroxypaxilline_RT1 8.389729 8.451929 8.285315 8.676613 8.544548 8.424494 8.458975 8.700122 8.769716 8.531814 8.353956 8.408727 8.763169 8.448623 8.547964 8.663086 8.554751 8.582671 INCHIKEY:GYSZYWSJZCKCBD-DQGXMNTONA-N C 27H 33NO 3 419.2 13.59 0.73937595 Bis(3-tert-butyl-2-hydroxy-5-methylphenyl) sulfide_RT2 8.917345 8.896264 INCHIKEY:MQWCQFCZUNBTCM-UHFFFAOYSA-N C 22H 30O 2S 358.2 17.83 0.010439203 4,4'-dihydroxybibenzyl_RT1 7.705657 7.982728 8.126259 8.522686 7.679019 8.61801 5.962306 6.384974 8.516819 8.047835 8.063287 8.614647 8.317463 7.563362 8.004933 8.079329 8.486651 8.497982 INCHIKEY:URFNSYWAGGETFK-UHFFFAOYSA-N C 14H 14O 2 214.1 20.09 0.23499666 (3'x,5'a,9'x,10'b)-O-(6-Oxo-7-drimen-11-yl)umbelliferone_RT1 7.422243 7.332621 7.397552 7.819829 7.436266 7.53334 7.567473 INCHIKEY:CKZQOSCRZFMJSZ-UHFFFAOYNA-N C 24H 28O 4 380.2 7.78 0.7649665 N-Methylcalystegine B2_RT2 8.831751 8.848836 8.787389 8.807145 INCHIKEY:GZDWTPRPLBRISA-UHFFFAOYNA-N C 8H 15NO 4 189.1 20.22 0.7666619 Val-Ser-Lys_RT2 8.473052 INCHIKEY:QTPQHINADBYBNA-UHFFFAOYSA-N C 14H 28N 4O 5 332.2 5.54 0.46627465 Ethyl 2-hydroxypentanoate 5.957132 5.412139 6.53795 6.97863 6.81532 6.515954 7.746441 7.054759 6.465676 6.924811 6.234305 6.198754 5.228093 6.463938 6.352899 6.299035 INCHIKEY:MQGTZMCASHTGBJ-UHFFFAOYSA-N C 7H 14O 3 146.1 8.92 0.018403867 14alpha-Hydroxy-4beta-deoxypaxilline_RT1 8.419927 8.498345 8.306252 8.607164 8.615829 8.769262 8.532021 8.012089 8.433717 8.774065 8.702438 8.766432 8.568316 8.441665 8.492235 8.834176 8.711411 8.72761 8.503157 8.559891 8.546004 8.644847 8.569491 8.591973 INCHIKEY:JFVYPWSFDLYZKB-UHFFFAOYNA-N C 27H 33NO 4 435.2 13.56 0.002470722 Ceriporic acid C_RT3 8.21964 8.239127 8.374747 8.388676 8.402534 8.298445 8.217112 8.475344 8.395189 8.446335 8.233499 8.595277 8.434098 8.554497 8.265192 8.233582 8.209018 8.514673 8.385956 8.428185 INCHIKEY:BQGIGMHUCMNPDK-OEIFXAAASA-N C 21H 36O 4 352.3 16.3 9.55E-04 PS(18:2(9Z,12Z)/0:0)_RT2 6.013855 7.481406 5.684124 6.374965 6.374022 7.373919 6.07057 8.026234 6.148002 7.95185 7.385169 INCHIKEY:HLISFLFEEBTXRV-FRZHUQNDSA-N C 24H 44NO 9P 521.3 9.21 0.017993176 4,4'-dihydroxybibenzyl_RT2 8.018459 7.751582 8.882114 INCHIKEY:URFNSYWAGGETFK-UHFFFAOYSA-N C 14H 14O 2 214.1 20.35 0.5735626 Benomyl_RT1 8.34021 8.376667 8.357187 8.479795 8.455521 8.238389 8.351617 INCHIKEY:RIOXQFHNBCKOKP-UHFFFAOYSA-N C 14H 18N 4O 3 290.1 18.91 0.04806183 1,10-Oxidocalamenene_RT1 7.102361 5.939287 5.476096 8.238939 INCHIKEY:RWNMGACJGXHHHN-WFASDCNBSA-N C 15H 20O 216.2 2.75 0.27014658 N-(9-Anthrylmethylene)-2-((2-(4-morpholinyl)-2-oxoethyl)thio)-1,3-benzothiazol-6-amine 7.256846 6.940295 7.413016 7.178153 7.431296 7.501669 7.610501 7.352319 7.652628 5.680084 7.575959 7.456563 7.015444 6.258201 7.500662 7.527972 INCHIKEY:VORPQJDEOFKQEA-STBIYBPSSA-N C 28H 23N 3O 2S 2 497.1 1.04 3.60E-08 Cluster of Diethyl phthalate_RT5 7.937466 7.910111 8.053472 8.07255 7.982244 8.095576 7.847815 7.927518 9.000298 INCHIKEY:FLKPEMZONWLCSK-UHFFFAOYSA-N C 12H 14O 4 222.1 20.62 0.043124646 Resolvin E1 7.391434 7.168696 7.046372 7.752378 7.530962 7.590996 7.288015 7.775997 7.418749 7.357847 7.234742 6.979358 INCHIKEY:AOPOCGPBAIARAV-OTBJXLELSA-N C 20H 30O 5 350.2 6.15 1.17E-07 Histidinyl-Gamma-glutamate 8.286171 8.445 8.434787 8.590973 8.714343 8.901287 8.252548 8.716876 8.76539 5.627031 8.557837 8.453989 8.402374 5.347139 5.966953 5.977559 INCHIKEY:PFZUBGMULASFDW-UHFFFAOYSA-N C 11H 17N 5O 4 283.1 0.99 1.78E-14 3,4-Dehydro-L-proline 6.779948 7.574971 7.453647 5.935946 7.059547 7.577636 7.322995 5.853573 5.194373 7.325969 7.087577 7.124177 5.285159 5.848729 7.198254 6.900616 7.299578 5.473008 INCHIKEY:OMGHIGVFLOPEHJ-BYPYZUCNSA-N C 5H 7NO 2 113 0.99 5.07E-07 Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine_RT2 8.646991 8.836178 9.0453 INCHIKEY:RQGPQWUKHADVPF-UHFFFAOYNA-N C 15H 31NS 2 289.2 18.87 0.26305565 PA 30:7 7.960303 7.928429 8.078764 7.788208 6.789948 7.625651 8.301181 7.847109 8.152935 7.822906 8.028077 7.710549 8.115307 8.186039 8.161144 7.494948 7.436047 7.90119 8.028502 8.019209 8.214001 8.089121 7.720118 8.052094 INCHIKEY:VANBSYOLHRQLRZ-HFRVSZAJNA-N C 33H 51O 8P 606.3 8.92 0.020621138 Anethofuran 6.452469 7.851752 6.877957 6.171784 7.155497 7.552258 6.017597 6.665233 6.253367 7.075096 7.460734 7.549246 6.30658 6.561515 6.258498 6.97 6.565116 7.50036 6.045765 5.973667 6.930641 6.735748 5.931994 INCHIKEY:DBDSRLQPJKTGQF-UHFFFAOYNA-N C 10H 16O 152.1 5.47 0.060958024 2-O-Methylcytosine_RT2 9.533789 8.974685 9.031175 9.448564 8.97547 9.275856 INCHIKEY:DHYLZDVDOQLEAQ-UHFFFAOYSA-N C 5H 7N 3O 125.1 19.47 0.7700123 (E)-3-(4-Hydroxyphenyl)-2-propenal_RT3 7.448212 6.709212 6.409901 7.188954 6.867037 6.199209 6.513358 6.189756 5.56481 6.340894 INCHIKEY:CJXMVKYNVIGQBS-OWOJBTEDSA-N C 9H 8O 2 148.1 20.61 3.49E-04 NCGC00385363-01!(3-hydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone_RT1 6.905313 6.441246 6.728873 7.137773 7.190926 7.720191 7.787765 6.834385 7.734488 6.768494 6.81458 6.913839 INCHIKEY:QWRYPHZJTWQLFX-UHFFFAOYSA-N C 13H 10O 5 246.1 0.93 2.97E-06 Succinyl acetoacetate_RT4 8.3106 INCHIKEY:OMFWHSRZHVVVAL-UHFFFAOYSA-N C 8H 10O 6 202 4.68 0.46627465 Cefacetrile 6.828682 5.407963 7.225251 7.540369 6.129811 5.321427 INCHIKEY:RRYMAQUWDLIUPV-BXKDBHETSA-N C 13H 13N 3O 6S 339.1 1.09 3.61E-04 7-O-Methyllicoricidin 8.059194 7.96685 8.055615 8.135047 8.019438 8.271794 8.155638 8.064449 7.998582 7.978607 7.952178 8.051998 INCHIKEY:GDAAEAXMNLVRCZ-UHFFFAOYSA-N C 27H 34O 5 438.2 19.92 3.40E-09 1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+)_RT2 8.274405 8.022017 8.265302 9.052219 9.073407 9.078479 9.07917 9.030254 9.025683 8.374879 8.035944 9.060369 9.074089 9.034777 7.975343 8.276268 8.039454 9.07668 9.047939 9.030659 INCHIKEY:JJAUDUMTDBMCJW-UHFFFAOYSA-N C 12H 13N 2O 201.1 19.6 1.43E-09 MGDG 45:5 6.810616 6.837399 6.85519 6.993966 6.699494 7.048975 6.844561 6.687555 6.943167 6.851454 6.843034 INCHIKEY:NIMYBKWWOIRDAA-MWVSKCKKSA-N C 54H 94O 10 902.7 16.29 5.32E-06 Cluster of 4'-O-Methyldelphinidin 3-O-beta-D-glucoside_RT2 7.772662 7.149576 7.081664 8.34541 7.699419 8.176643 8.346618 8.330277 8.232104 7.097271 6.954616 6.225051 INCHIKEY:JMQNGULBWFJHCJ-MOGPGFDXNA-O C 22H 23O 12 479.1 1.1 8.39E-10 Oxalosuccinic acid_RT2 6.787914 6.536003 6.643277 8.320321 8.328173 8.341373 6.609101 8.75043 8.714538 8.467978 6.576043 6.573233 8.42815 7.645821 8.232016 6.185753 6.369373 5.666142 7.179365 8.488104 8.337835 INCHIKEY:UFSCUAXLTRFIDC-UHFFFAOYSA-N C 6H 6O 7 190 4.3 0.064832956 Tiocarbazil_RT3 8.963586 9.012917 8.840293 8.982364 9.013018 9.135851 8.979102 8.834372 INCHIKEY:PHSUVQBHRAWOQD-UHFFFAOYSA-N C 16H 25NOS 279.2 20.73 0.1496337 Alhagidin 7.312191 6.754277 6.895955 6.162682 6.209532 6.594151 6.647827 5.689696 5.576056 6.504176 6.564957 7.148824 7.184475 INCHIKEY:RYTOQEJVKIKIBZ-QLJTZZHKSA-N C 34H 44O 20 772.2 1.02 5.34E-05 PI(O-20:0/0:0) 7.661259 7.25417 7.193763 7.206074 6.654685 6.971036 6.223707 6.661346 6.333261 6.574714 INCHIKEY:FHYCYULARSUKFT-IRACFBFSSA-N C 29H 59O 11P 614.4 16.48 7.54E-09 6-Methoxynaphthaleneacetic acid_RT1 7.95188 7.986846 8.078753 7.988844 9.212811 8.240492 8.113759 7.899577 7.957815 7.977111 INCHIKEY:PHJFLPMVEFKEPL-UHFFFAOYSA-N C 13H 12O 3 216.1 19.79 0.003253237 Nonanamide, N-[(4-hydroxy-2-iodo-5-methoxyphenyl)methyl]-8-methyl-_RT1 6.97118 7.635574 7.315898 6.474008 6.466294 6.275738 7.512512 6.983966 7.920343 5.913548 5.592056 7.191522 7.755426 6.920444 6.417095 7.612995 7.197757 7.377436 6.452219 6.100362 INCHIKEY:WPVUDCLXIKWQHK-UHFFFAOYSA-N C 18H 28INO 3 433.1 5.51 4.10E-05 Cluster of PC(19:3(10Z,13Z,16Z)/0:0) 9.000681 9.011914 9.011774 8.288578 8.20091 8.227592 8.760163 8.696259 8.834115 8.012435 8.124746 8.063613 8.917583 8.807417 8.841457 7.890581 7.844783 8.221723 8.814219 9.149192 9.223989 8.486111 8.297436 8.195782 INCHIKEY:YWILQZMMAROEQS-MQIAJVHNSA-N C 27H 50NO 7P 531.3 12.48 1.26E-08 Spinochalcone B_RT3 8.899391 9.031376 8.905594 INCHIKEY:XKBWBVSFQXIHLM-ACCUITESSA-N C 25H 26O 3 374.2 14.92 0.651996 2-Phenylethyl 2-furancarboxylate_RT2 9.148816 INCHIKEY:QKPSYARWSBJEDY-UHFFFAOYSA-N C 13H 12O 3 216.1 20.01 0.46627465 2,2,4-Trimethyl-1,3-pentadienol diisobutyrate_RT4 8.837919 INCHIKEY:OMVSWZDEEGIJJI-UHFFFAOYNA-N C 16H 30O 4 286.2 14.47 0.46627465 Tiocarbazil_RT2 9.042785 INCHIKEY:PHSUVQBHRAWOQD-UHFFFAOYSA-N C 16H 25NOS 279.2 17.8 0.46627465 6-Epi-7-isocucurbic acid glucoside_RT6 8.858845 9.042225 9.050054 INCHIKEY:GJZJZRWFRZFTEE-ONEGZZNKNA-N C 18H 30O 8 374.2 19.12 0.03603638 Diphenyl disulfide_RT1 9.735628 9.876709 9.694249 9.215571 9.147153 8.837322 9.668556 9.786683 9.689808 8.791875 8.443657 8.33915 9.625638 9.63098 9.685104 9.121414 9.302369 8.777039 9.806486 9.742608 9.736585 9.451372 9.593066 9.547407 INCHIKEY:GUUVPOWQJOLRAS-UHFFFAOYSA-N C 12H 10S 2 218 1.33 1.36E-07 6-Epi-7-isocucurbic acid glucoside_RT2 9.092587 INCHIKEY:GJZJZRWFRZFTEE-ONEGZZNKNA-N C 18H 30O 8 374.2 13.66 0.46627465 (3S,6S)-3-Hydroxy-1,7-dioxaspiro[5.5]undecane_RT2 8.768148 7.813028 8.819766 8.187946 7.218696 8.733792 INCHIKEY:PSXHJXYOZUWYQY-IUCAKERBSA-N C 9H 16O 3 172.1 10.25 0.008857851 2-[(2E)-2-(Nitromethylidene)pyrrolidin-1-yl]acetonitrile_RT4 9.204926 9.234253 9.197384 9.219536 INCHIKEY:UUBCVVUIZRGQQU-VOTSOKGWSA-N C 7H 9N 3O 2 167.1 19.28 0.2160984 Cluster of Leucyl-Glutamate 8.750344 8.508614 8.978169 8.946886 9.020206 8.852839 8.61189 8.701911 9.098727 9.031644 8.863512 8.797043 8.697057 9.094717 8.947159 8.981092 8.770814 8.850778 8.874184 9.023957 8.816485 8.821577 INCHIKEY:NFNVDJGXRFEYTK-UHFFFAOYSA-M C 11H 19N 2O 5 259.1 14.03 0.16652046 2-Methyl-1,4-benzoquinone_RT2 8.356773 8.353949 8.410162 8.470368 8.542172 8.557775 8.676449 8.588737 8.682159 8.107745 8.453864 8.484028 INCHIKEY:VTWDKFNVVLAELH-UHFFFAOYSA-N C 7H 6O 2 122 4.2 1.37E-10 Tiocarbazil_RT1 8.722822 8.832624 8.598866 8.949868 8.710643 8.746929 9.048709 8.816856 8.702569 8.790758 8.82445 8.865742 8.94704 8.857139 8.861861 INCHIKEY:PHSUVQBHRAWOQD-UHFFFAOYSA-N C 16H 25NOS 279.2 17.59 0.22955413 Dicyclohexyl disulfide_RT4 9.205293 9.32952 9.123038 9.350303 9.379074 9.289062 9.241986 9.383883 9.391376 9.384899 9.203102 9.270967 9.433147 9.313942 9.293482 9.245872 9.221518 9.376667 9.333236 9.300968 INCHIKEY:ODHAQPXNQDBHSH-UHFFFAOYSA-N C 12H 22S 2 230.1 19.64 0.67074364 MLS001076487-01!Ouabain octahydrate 7.953926 7.512677 7.779309 INCHIKEY:MVMUAXUYSJSGSG-HYIHJNQISA-N C 29H 46O 13 602.3 9.57 0.62907696 6-Sialylgalactose 7.53591 8.383939 7.033189 6.619715 8.114927 7.387846 7.8908 INCHIKEY:ZWJUGLBUMFWRAR-TXFPQSCTSA-N C 17H 29NO 14 471.2 1.02 0.03445223 Val-Ser-Lys_RT1 8.439966 8.404602 8.478416 8.551215 8.497809 8.457047 8.25729 8.623902 8.536781 8.298802 8.628398 8.79043 8.421639 8.379482 8.520617 8.438145 8.495884 8.409201 INCHIKEY:QTPQHINADBYBNA-UHFFFAOYSA-N C 14H 28N 4O 5 332.2 6.96 0.6613605 Drotaverine_RT3 8.927275 8.82359 8.945226 9.212572 8.993562 9.300708 9.155179 9.049497 9.040825 9.190026 9.117467 INCHIKEY:OMFNSKIUKYOYRG-MOSHPQCFSA-N C 24H 31NO 4 397.2 16.32 0.5986405 omega-hydroxyfinasteride_RT2 8.06181 INCHIKEY:LVMYOUOJYSDZSC-UHFFFAOYNA-N C 22H 34N 2O 3 374.3 2.07 0.46627465 Ethyl aconitate_RT13 8.110265 INCHIKEY:ANIDMCPGEUWERH-PLNGDYQASA-N C 8H 10O 6 202 27.25 0.46627465 Glepidotin C 7.245887 7.318207 7.14423 7.475844 7.580177 7.568865 6.389009 6.317084 7.407702 7.504793 7.547642 6.312206 6.5434 7.603905 7.563585 7.599851 6.159441 6.879078 7.469747 7.4972 7.579682 INCHIKEY:NOPHUFYTJFIALJ-UHFFFAOYSA-N C 19H 22O 3 298.2 9.45 8.22E-07 Kaempferol 3-glucuronide 5.780154 7.386596 7.606249 7.549953 7.480942 7.43565 7.702888 5.088012 INCHIKEY:FNTJVYCFNVUBOL-ROQVLGAUSA-N C 21H 18O 12 462.1 1.11 8.45E-12 Glutamyl-Lysine_RT2 8.9034 INCHIKEY:BBBXWRGITSUJPB-UHFFFAOYSA-M C 11H 20N 3O 5 274.1 17.75 0.46627465 Epimedoside C 6.592131 6.195395 7.764467 7.583936 6.665134 6.261801 6.003757 5.348049 6.408854 7.179261 7.627437 8.038513 8.104156 INCHIKEY:FJSOHLNMRNSYFR-WDILGKRFSA-N C 26H 28O 11 516.2 1.03 3.28E-05 Succinyl acetoacetate_RT11 8.202082 INCHIKEY:OMFWHSRZHVVVAL-UHFFFAOYSA-N C 8H 10O 6 202 24.06 0.46627465 Biotripyrrin-a_RT1 7.509132 7.680873 7.255443 7.319975 7.37102 7.439689 7.555131 7.316848 7.52109 6.579765 7.318939 INCHIKEY:DXWHHYOVLWSVQD-WOEXBRBNSA-N C 25H 27N 3O 6 465.2 5.04 5.96E-05 2',4',6'-Trihydroxyacetophenone_RT2 8.382738 8.1204 7.852686 INCHIKEY:XLEYFDVVXLMULC-UHFFFAOYSA-N C 8H 8O 4 168 3.25 0.29957762 n-Dodecylamine_RT3 7.445723 INCHIKEY:JRBPAEWTRLWTQC-UHFFFAOYSA-N C 12H 27N 185.2 24.04 0.46627465 3-Methylcytosine _RT3 9.31357 9.5144 9.094751 9.522666 9.178856 9.525584 INCHIKEY:KOLPWZCZXAMXKS-UHFFFAOYSA-N C 5H 7N 3O 125.1 19.52 0.91208345 L-gamma-glutamyl-L-valine 9.199441 7.542023 7.35239 9.671284 7.596507 7.554734 7.525003 7.497241 7.646882 7.57027 7.446177 7.210259 INCHIKEY:AQAKHZVPOOGUCK-UHFFFAOYSA-N C 10H 18N 2O 5 246.1 0.9 0.037202254 Ethyl aconitate_RT3 8.425627 INCHIKEY:ANIDMCPGEUWERH-PLNGDYQASA-N C 8H 10O 6 202 4.25 0.46627465 Fagopyritol A1_RT3 8.980072 7.963027 7.244357 8.133483 7.71294 7.616617 7.663213 7.357157 7.966262 INCHIKEY:VCWMRQDBPZKXKG-UHFFFAOYNA-N C 12H 22O 11 342.1 3.27 0.017091254 8-C-Prenyl-6'',6''-dimethylpyrano[2'',3'':7,6]flavanone_RT1 8.881049 9.01036 INCHIKEY:VBTDTADYYPMGAF-UHFFFAOYSA-N C 25H 26O 3 374.2 11.98 0.5528736 Bupranolol 8.497345 8.457665 8.432389 8.469389 8.512448 8.485278 8.456264 8.50651 7.32894 8.546748 8.545164 8.108644 8.477451 7.487298 7.487578 8.50783 8.227578 8.420135 8.326763 8.419192 8.524925 8.629232 INCHIKEY:HQIRNZOQPUAHHV-UHFFFAOYSA-N C 14H 22ClNO 2 271.1 12.84 0.5220886 (6E,8E)-4,6,8-Megastigmatriene_RT8 7.613967 INCHIKEY:BYDQKMZEOZVIJM-HFACTSAFSA-N C 13H 20 176.2 13.78 0.46627465 Murrayanol_RT1 7.483325 9.175712 7.468485 7.465722 7.494075 7.535485 7.546088 9.050316 7.681059 7.573557 INCHIKEY:RTEIBQDXHHQYRJ-CXUHLZMHSA-N C 24H 29NO 2 363.2 9.73 0.74115324 Gly-Cys-Lys 8.223228 8.203013 8.241378 8.328984 8.291156 8.323725 8.353592 8.312855 8.134119 8.204002 8.249149 8.25653 INCHIKEY:LGQZOQRDEUIZJY-UHFFFAOYSA-N C 11H 22N 4O 4S 306.1 19.32 2.17E-11 Nystatin A3 8.164514 8.357742 8.162165 8.270712 INCHIKEY:IKYMLQOHQLVORI-PLAPNZKPSA-N C 53H 85NO 20 1,055.60 9.25 0.74972713 Oxacillin 6.544073 7.620634 7.914226 7.573538 7.046292 7.159504 6.527636 6.023647 7.552197 6.842448 7.221387 6.330485 7.826602 6.812521 6.572282 INCHIKEY:UWYHMGVUTGAWSP-JKIFEVAISA-N C 19H 19N 3O 5S 401.1 0.98 1.51E-04 Cluster of Tokinolide A_RT6 9.198588 9.166016 9.337999 8.987304 8.656901 9.206227 9.058957 8.650136 8.510612 8.589806 INCHIKEY:UHSPLLCHEOVMGH-BUOZRGFLSA-N C 24H 28O 4 380.2 20.63 0.022257797 3-Hydroxybenzaldehyde_RT3 8.337288 8.366947 8.418666 8.523127 8.570117 8.607964 8.673693 8.662572 8.675899 8.356325 8.414879 8.423597 INCHIKEY:IAVREABSGIHHMO-UHFFFAOYSA-N C 7H 6O 2 122 24.83 3.33E-16 Maximaflavanone A_RT5 9.02546 8.999976 8.861215 8.924603 INCHIKEY:LGHPWLOMYSXCFG-UHFFFAOYSA-N C 25H 26O 3 374.2 17.99 0.12596343 Artonol C 7.95385 8.301695 8.115719 7.993383 8.367565 8.019864 8.568542 8.465107 8.513926 7.880093 7.893027 8.20084 8.254812 8.143858 8.220327 8.103201 7.435907 7.788218 7.734157 7.728653 8.314165 7.851595 8.23033 7.987594 INCHIKEY:JVLAUHJNDLMVDW-UHFFFAOYSA-N C 30H 28O 7 500.2 1 0.029222518 2-Carboxy-4-dodecanolide_RT2 8.468758 INCHIKEY:FMXVFWDIAZJILA-UHFFFAOYNA-N C 13H 22O 4 242.2 19.41 0.46627465 Cluster of PI(P-16:0/0:0) 8.514726 8.422748 8.456522 6.858171 6.425049 6.422473 8.685271 8.635754 8.748144 5.383318 5.93553 5.736678 8.496594 9.279642 8.861567 4.982179 5.088382 8.557619 8.516484 8.534252 5.500884 5.643104 INCHIKEY:MTLRNAKDFBBVEQ-BEURSELSSA-N C 25H 49O 11P 556.3 10.29 2.25E-12 Bis(3-tert-butyl-2-hydroxy-5-methylphenyl) sulfide_RT3 8.602005 8.735067 8.456743 8.567596 8.624641 8.997038 8.94808 8.762555 8.57566 8.669579 9.055815 8.745625 8.808988 8.825644 INCHIKEY:MQWCQFCZUNBTCM-UHFFFAOYSA-N C 22H 30O 2S 358.2 18.67 0.5040932 L-Gulonolactone_RT1 7.764761 7.192834 7.693568 6.424746 6.651803 5.711308 7.145192 7.157128 7.117073 5.37528 5.183275 7.667286 7.09688 7.490999 5.919022 6.580329 5.563091 7.587586 7.608069 7.539592 6.416287 7.236661 7.235929 INCHIKEY:SXZYCXMUPBBULW-SKNVOMKLSA-N C 6H 10O 6 178 0.99 1.40E-06 Substance P (9-11)_RT1 7.482533 7.373441 7.627547 7.589209 7.427314 INCHIKEY:RLXSTJVYBMNHEP-UHFFFAOYSA-N C 13H 26N 4O 3S 318.2 7.22 0.19648863 (-)-1-Methylpropyl 1-propenyl disulfide_RT2 8.275823 8.229266 7.724717 7.562814 8.120091 8.177383 7.448284 8.214557 8.400058 8.477259 INCHIKEY:IOVUOUZQSDBAQN-GQCTYLIANA-N C 7H 14S 2 162.1 2.53 1.54E-06 1,9-Nonanedithiol_RT5 8.946642 8.931046 INCHIKEY:GJRCLMJHPWCJEI-UHFFFAOYSA-N C 9H 20S 2 192.1 20.51 0.010370786 N-[[[4-[[5-(Dimethylamino)-1-oxopentyl]amino]phenyl]amino]thioxomethyl]-4-(1,1-dimethylethyl)benzamide_RT1 8.217891 8.337237 8.147994 8.561631 8.571212 8.657024 8.376953 8.37556 8.267733 8.668373 8.59444 8.691979 8.361228 8.281365 8.330368 8.765599 8.584627 8.594384 8.313466 8.450438 8.476494 8.581763 8.476831 8.457812 INCHIKEY:BVJSXSQRIUSRCO-UHFFFAOYSA-N C 25H 34N 4O 2S 454.2 17.05 7.99E-06 Calcitroic acid _RT5 7.984033 7.999292 8.084121 7.483852 6.327676 7.135652 8.326745 8.1401 8.124773 5.605455 7.977506 8.095112 8.091129 7.109868 8.262545 8.246519 8.263389 7.055724 6.412872 6.340606 INCHIKEY:MBLYZRMZFUWLOZ-WLWRUGSRSA-N C 23H 34O 4 374.2 15.18 1.53E-06 TXB2-d4_RT5 7.742884 7.866598 7.947418 7.969582 8.630383 8.014916 7.783027 6.896117 7.801697 8.094578 7.663289 8.045343 7.623262 7.638348 7.668674 8.124903 8.110366 7.887434 7.911714 8.025617 8.304881 8.133585 7.937079 8.017018 INCHIKEY:XNRNNGPBEPRNAR-LCGOHBJFSA-N C 20H 34O 6 374.3 16.11 0.05990775 Streptomycin 7.494067 7.654471 8.471067 7.421982 7.796605 7.632547 INCHIKEY:UCSJYZPVAKXKNQ-HZYVHMACSA-N C 21H 39N 7O 12 581.3 9.04 0.57009125 1,9-Nonanedithiol_RT2 8.950227 5.970629 8.970868 8.96859 8.944321 INCHIKEY:GJRCLMJHPWCJEI-UHFFFAOYSA-N C 9H 20S 2 192.1 17.27 0.24118897 Murrayanol_RT2 8.826728 9.198872 8.982033 9.209431 9.15761 9.060236 9.259753 9.198738 9.047861 9.037081 9.149322 INCHIKEY:RTEIBQDXHHQYRJ-CXUHLZMHSA-N C 24H 29NO 2 363.2 14.75 0.81350195 2-Hexyl-3-phenyl-2-propenal_RT4 7.349442 INCHIKEY:GUUHFMWKWLOQMM-NTCAYCPXSA-N C 15H 20O 216.2 29.08 0.46627465 Cluster of Kinocoumarin_RT5 8.615222 8.579846 9.058196 9.290742 8.589902 9.07412 8.606018 9.107718 INCHIKEY:OPQNNWVPHFUNEH-UHFFFAOYSA-N C 24H 28O 4 380.2 18.49 0.8083732 1-Cyano-2-hydroxy-3-butene 6.417842 7.340832 6.815444 6.445216 5.406555 7.559808 7.72649 7.641165 6.225742 6.622419 6.728522 7.292387 7.565715 7.517795 6.895511 5.508995 6.765544 6.380954 5.289425 6.737906 5.966629 INCHIKEY:PBCLOVRWBLGJQA-UHFFFAOYNA-N C 5H 7NO 97.1 0.98 7.34E-04 Rutalinium_RT2 8.449895 8.403216 8.3758 8.322515 8.373085 INCHIKEY:YNZXAOOXQYAYLT-UHFFFAOYNA-O C 16H 20NO 4 290.1 20.07 0.0823352 17-(Allylamino)-17-demethoxygeldanamycin 6.321115 5.398869 5.769199 6.301787 5.935903 6.601176 6.915214 7.389833 INCHIKEY:AYUNIORJHRXIBJ-ZIKJQUQBSA-N C 31H 43N 3O 8 585.3 12.88 8.22E-06 NCGC00347381-02!(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde 7.883131 7.888649 7.886856 8.193171 7.837586 7.843302 7.647985 8.813472 8.231966 8.155609 7.910435 7.819223 INCHIKEY:AXUYMUBJXHVZEL-DBOUUHTQSA-N C 30H 42O 11 578.3 9.98 3.30E-04 Paxilline_RT2 7.287707 7.284506 7.441014 7.575026 6.939704 6.77335 7.177896 INCHIKEY:ACNHBCIZLNNLRS-KNAWEKDSNA-N C 27H 33NO 4 435.2 20.49 0.14806332 PI(18:4(6Z,9Z,12Z,15Z)/0:0)_RT2 8.420664 8.119245 8.312044 8.549658 8.49308 8.127053 8.726213 8.540218 8.177122 8.328505 INCHIKEY:RZLNVOWKGBDTLF-PDWVIOGTSA-N C 27H 45O 12P 592.3 9.14 0.31334534 LysoPE(0:0/20:0) 7.981966 7.943895 7.862922 7.961148 7.888523 7.862648 7.760947 7.806046 7.918505 7.749549 8.029671 8.190005 INCHIKEY:QEQAJJJSRGAOOG-XMMPIXPASA-N C 25H 52NO 7P 509.3 13.4 2.13E-07 Arg-Asn_RT1 7.672589 INCHIKEY:JSLGXODUIAFWCF-WDSKDSINSA-N C 10H 20N 6O 4 288.2 9.49 0.46627465 Umbelliferyl arachidonate 7.763034 7.193986 7.022734 5.035688 5.390148 6.172743 7.478055 6.05326 7.320157 6.778519 7.925135 7.426922 INCHIKEY:SFTGFGOBCQCZDY-DOFZRALJSA-N C 29H 36O 4 448.3 10.43 1.43E-07 5-(Methylthio)-2-[(methylthio)methyl]-2-pentenal_RT1 7.472154 6.477258 5.727001 5.428056 5.615159 5.531848 7.690209 7.721117 7.90252 INCHIKEY:VVZWQNGEMWJSTM-XBXARRHUSA-N C 8H 14OS 2 190 1.46 1.59E-07 1,8-Octanedithiol_RT2 7.426817 7.911313 8.54225 6.225921 INCHIKEY:PGTWZHXOSWQKCY-UHFFFAOYSA-N C 8H 18S 2 178.1 17.87 1.30E-08 Cluster of Emamectin B1a 8.168553 7.028218 8.399785 7.550742 7.127505 7.638096 7.917384 7.89053 8.190283 8.178357 8.044468 6.137922 6.329822 7.992196 INCHIKEY:CXEGAUYXQAKHKJ-NSBHKLITSA-N C 49H 75NO 13 885.5 12.39 6.77E-04 1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone 8.204082 8.257 8.21802 8.004936 8.059278 INCHIKEY:TXTNKDRGVWKECN-UHFFFAOYNA-N C 12H 18O 6 258.1 0.98 8.04E-04 Donepezil_RT1 9.126889 9.354127 9.360052 9.244693 9.350347 9.286184 9.218912 9.408655 9.286578 9.349443 9.381005 9.220624 9.189981 9.361034 9.299769 9.285213 INCHIKEY:ADEBPBSSDYVVLD-UHFFFAOYNA-N C 24H 29NO 3 379.2 10.56 0.107365236 Tokinolide A_RT2 9.052485 9.038132 9.224607 INCHIKEY:UHSPLLCHEOVMGH-BUOZRGFLSA-N C 24H 28O 4 380.2 15.63 0.6454808 2-Pivaloyl-1,3-indandione_RT2 8.539874 8.561264 8.509138 8.647766 8.607046 8.656981 8.601904 8.679946 8.634985 8.527732 8.522987 8.55308 INCHIKEY:RZKYEQDPDZUERB-UHFFFAOYSA-N C 14H 14O 3 230.1 19.94 5.55E-16 MLS001140787-01!(2S)-2-[[(2R)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]propanoyl]amino]-3-phenylpropanoic acid 7.45064 7.086087 6.429459 7.711731 6.635504 7.804248 5.015069 7.640448 7.779082 INCHIKEY:AFDGMGIAWGQKNZ-OFNKIYASSA-N C 29H 37N 3O 6 523.3 8.31 0.025658347 N-(2,5-Dihydroxyphenyl)pyridinium(1+)_RT1 7.392276 7.288007 7.219977 6.935277 6.800689 6.888353 7.367907 7.091599 6.801706 6.667827 6.627442 6.70968 7.022672 6.8311 7.021077 6.86741 6.561325 6.920522 7.354658 7.359489 7.422344 7.167947 6.773544 6.896274 INCHIKEY:BYQQTWROSPBRIU-UHFFFAOYSA-O C 11H 10NO 2 188.1 0.97 3.75E-04 (3E,5Z)-3,5-Octadien-1-ol_RT1 7.675856 INCHIKEY:ZVVFQUSSYQVVJC-VNKDHWASSA-N C 8H 14O 126.1 1.72 0.46627465 N-Methylnicotinic acid cation_RT1 5.752545 8.857756 8.932245 8.908166 8.88495 8.853839 INCHIKEY:WWNNZCOKKKDOPX-UHFFFAOYSA-O C 7H 8NO 2 138.1 18.19 0.006109232 14-THAHLIA 7.827497 7.430378 6.896015 6.89116 6.095704 7.453158 7.739383 7.684136 INCHIKEY:IVYCUDAFFKIVMN-JAGPDWGDSA-N C 48H 82O 4 722.6 1.84 4.63E-04 2-O-Methylcytosine_RT1 9.21738 9.542449 INCHIKEY:DHYLZDVDOQLEAQ-UHFFFAOYSA-N C 5H 7N 3O 125.1 18.16 0.537566 (x)-1,2-Propanediol 1-O-b-D-glucopyranoside 6.72147 6.232957 6.677491 5.497901 6.181133 6.260515 6.486506 6.513831 6.341996 6.48892 6.648635 7.246329 INCHIKEY:AJLVEHFNMNRXNI-UHFFFAOYNA-N C 9H 18O 7 238.1 1.03 7.18E-08 Succinyl acetoacetate_RT5 8.820609 8.12092 7.610425 7.20964 6.55689 5.577818 7.732157 INCHIKEY:OMFWHSRZHVVVAL-UHFFFAOYSA-N C 8H 10O 6 202 3.49 0.11110354 6-Allyloxy-4-methylcoumarin_RT3 8.167015 INCHIKEY:ZCDCGUYMOOCLSZ-UHFFFAOYSA-N C 13H 12O 3 216.1 20.56 0.46627465 PE(22:1(13Z)/20:5(5Z,8Z,11Z,14Z,17Z)) 7.995461 8.043219 7.659245 8.14787 8.086795 7.945861 7.136809 7.922837 7.790352 7.838085 INCHIKEY:RJHUMESPRUYBRB-XCRHSHLJSA-N C 47H 82NO 8P 819.6 16.51 3.74E-04 S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate 7.528194 7.837383 7.471318 7.85396 8.022655 8.45025 8.366984 8.3725 8.328145 8.383947 8.511251 8.626122 8.318813 8.355951 8.272692 8.095378 8.125567 8.447353 7.559908 7.602956 7.250264 7.842792 INCHIKEY:GSJSVAFGVJLTNQ-UHFFFAOYNA-N C 10H 18O 3S 218.1 1.82 5.25E-05 Cupriethylenediamine_RT1 6.624021 6.915616 7.103281 7.280003 7.381725 7.357013 7.156649 7.206483 7.289287 7.028025 6.976456 6.971953 INCHIKEY:DWNDOWPLWVPZOT-UHFFFAOYSA-N C 4H 14CuN 4 181.1 0.98 8.18E-11 Lysyl-Tryptophan_RT3 8.873436 INCHIKEY:RVKIPWVMZANZLI-UHFFFAOYSA-N C 17H 24N 4O 3 332.2 15.02 0.46627465 Succinyl acetoacetate_RT7 7.705962 7.751388 INCHIKEY:OMFWHSRZHVVVAL-UHFFFAOYSA-N C 8H 10O 6 202 10.84 0.55784494 6-Methyltetrahydropterin 7.999109 8.021995 7.92772 8.417742 8.401819 8.418359 8.037401 7.944943 7.899813 8.500835 8.591502 7.275723 7.998761 7.997977 8.038137 8.603363 8.442348 8.462981 8.017351 8.077482 8.026802 8.598125 8.366052 8.350279 INCHIKEY:HWOZEJJVUCALGB-UHFFFAOYSA-N C 7H 11N 5O 181.1 12.38 0.095782876 4-Nitro-1,3-benzenediamine_RT7 9.259038 9.298788 9.272457 9.254094 9.32122 INCHIKEY:DPIZKMGPXNXSGL-UHFFFAOYSA-N C 6H 7N 3O 2 153.1 20.51 0.00929504 Albafuran B 8.376296 8.371203 8.48842 8.604548 7.661976 8.692032 7.410246 8.427159 8.36582 8.737802 8.617087 8.745373 8.462889 8.393222 8.428384 8.827415 8.682166 8.745234 8.408443 8.333099 8.523827 7.74443 8.400198 8.398023 INCHIKEY:ODASNNUHHLRPEL-FRKPEAEDSA-N C 24H 26O 4 378.2 10.73 0.20995744 (9R,10S,12Z)-9,10-Dihydroxy-8-oxo-12-octadecenoic acid_RT3 6.962494 7.936446 8.051671 6.171404 7.464304 8.056025 7.507389 6.844727 5.515058 7.402769 7.771761 7.763704 6.544184 6.727594 7.701088 7.917336 7.579109 5.695069 INCHIKEY:NIOKCFABUMZUDL-RMKNXTFCNA-N C 18H 32O 5 328.2 10.88 3.35E-05 1,4-Anhydro-5-deoxy-5-(dimethylarsinyl)-D-ribitol 6.773853 6.713811 6.536854 6.965701 6.492868 6.50617 INCHIKEY:LKOQEXJUFBAJFJ-JXBXZBNISA-N C 7H 15AsO 4 238 1.15 1.45E-05 Succinyl acetoacetate_RT8 8.435466 7.453835 INCHIKEY:OMFWHSRZHVVVAL-UHFFFAOYSA-N C 8H 10O 6 202 21.65 0.5059959 Physalin E 6.996109 7.406563 7.108899 7.34759 7.291772 7.189998 7.037891 6.824265 6.660599 7.186889 7.037948 7.103402 INCHIKEY:YFLAVJCREXGADP-UHFFFAOYNA-N C 28H 32O 11 544.2 0.98 2.67E-09 2-Octenal_RT4 8.594024 INCHIKEY:LVBXEMGDVWVTGY-SREVYHEPSA-N C 8H 14O 126.1 28.7 0.46627465 Sedoheptulosan_RT1 7.272774 6.951652 7.308633 7.516972 7.591962 7.534138 7.27772 7.240263 7.087893 7.901356 7.63559 7.50108 7.121597 7.251841 7.160154 7.460156 7.366903 7.583026 7.051632 7.215151 7.296144 7.507376 7.477016 7.512688 INCHIKEY:GKUQBELMWYQKKJ-BNWJMWRWSA-N C 7H 12O 6 192.1 0.88 3.04E-04 Proguanil 7.948838 7.963229 8.076782 8.069942 7.97119 8.161836 8.086871 8.216058 8.035132 7.902121 7.954103 8.002177 INCHIKEY:SSOLNOMRVKKSON-UHFFFAOYSA-N C 11H 16ClN 5 253.1 19.67 7.19E-10 Murrayanol_RT3 8.927343 9.141121 9.078665 INCHIKEY:RTEIBQDXHHQYRJ-CXUHLZMHSA-N C 24H 29NO 2 363.2 16.42 0.64776266 Caffeic acid 3-sulfate 7.427192 7.399446 7.231934 7.485126 7.419192 7.375803 INCHIKEY:VWQNTRNACRFUCQ-DUXPYHPUSA-N C 9H 8O 7S 260 1.19 3.98E-11 6-Hydroxypelargonidin 3-rutinoside 8.51552 8.440967 6.102364 5.992374 8.418337 8.440309 8.608791 INCHIKEY:XIDHXEBXMRVDTC-SQYOHNCWSA-O C 27H 31O 15 595.2 4.12 0.10938887 Butyl propyl disulfide_RT2 9.287451 9.661127 9.323808 INCHIKEY:VITWKRWSBFUVDT-UHFFFAOYSA-N C 7H 16S 2 164.1 14.94 0.62087965 Orcein 6.862749 6.766509 6.90218 7.949409 7.993609 8.143499 7.062104 7.157331 6.945814 8.097867 8.06426 8.074829 7.335521 6.91786 6.796145 7.999652 8.23172 8.186147 6.944183 6.924397 6.897551 8.019851 7.744918 7.960188 INCHIKEY:VPEASJIRGSVXBF-UHFFFAOYSA-N C 28H 24N 2O 7 500.2 6.18 3.93E-10 D-Threitol 8.755691 8.784831 8.764153 9.279296 9.304375 9.307056 6.073617 8.176778 8.618795 9.26382 9.234221 8.897066 8.281249 8.84166 9.287374 9.280018 8.660442 8.846236 8.739284 9.316924 9.288274 9.243457 INCHIKEY:UNXHWFMMPAWVPI-QWWZWVQMSA-N C 4H 10O 4 122.1 19.92 0.5763826 Spinochalcone C_RT4 8.886075 INCHIKEY:UKLAAWWFUMSUTQ-ACCUITESSA-N C 25H 26O 3 374.2 16.22 0.46627465 Tamarixetin 3-O-sulfate_RT3 7.334739 INCHIKEY:AMDQJKQFLBYDAD-UHFFFAOYSA-N C 16H 12O 10S 396 3.26 0.46627465 Cincassiol B 7.804691 7.897275 7.954859 7.663876 7.818563 7.889622 7.788968 7.736933 7.607584 7.802972 7.610097 7.775145 7.634618 7.438924 7.410197 7.697698 7.787306 7.871816 7.681086 7.905232 7.930522 7.88127 7.89543 7.759179 INCHIKEY:LIGPZBKBGCJTGC-UHFFFAOYSA-N C 20H 32O 8 400.2 1.78 0.008379056 N.alpha.-(tert-Butoxycarbonyl)-L-aspartamide_RT1 8.649215 INCHIKEY:VKCARTLEXJLJBZ-YFKPBYRVSA-N C 9H 16N 2O 5 232.1 19.38 0.46627465 Sulfinpyrazone sulfide_RT5 9.383255 INCHIKEY:PLGXGMUJUXKCDD-UHFFFAOYSA-N C 23H 20N 2O 2S 388.1 25.66 0.46627465 3-(1,1-Dimethyl-2-propenyl)-8-(3-methyl-2-butenyl)xanthyletin_RT5 8.87993 8.870947 8.943699 8.966227 8.9698 8.954919 7.655839 9.115042 7.914608 8.742603 INCHIKEY:PIOKBHKPGZHPHS-UHFFFAOYSA-N C 24H 28O 3 364.2 20.62 4.17E-04 N-(2,5-Dihydroxyphenyl)pyridinium(1+)_RT3 8.581825 8.587822 8.56508 9.154878 9.193872 9.182995 9.180806 9.13094 8.43354 7.616326 9.169002 9.151621 9.154334 5.84701 8.502863 8.171528 9.187596 9.167999 9.110429 INCHIKEY:BYQQTWROSPBRIU-UHFFFAOYSA-O C 11H 10NO 2 188.1 19.05 0.006233716 Phe-Pro_RT1 7.666606 INCHIKEY:WEQJQNWXCSUVMA-RYUDHWBXSA-N C 14H 18N 2O 3 262.1 2.29 0.46627465 Methyl-delta-ionone_RT2 7.774184 INCHIKEY:ZQJCPDKTEXSWTH-CMDGGOBGNA-N C 14H 22O 206.2 8.24 0.46627465 Ethyl aconitate_RT10 7.879876 8.520209 INCHIKEY:ANIDMCPGEUWERH-PLNGDYQASA-N C 8H 10O 6 202 23.12 0.51855034 Asparaginyl-Arginine_RT6 9.354158 9.266769 9.432074 INCHIKEY:NPDLYUOYAGBHFB-UHFFFAOYSA-N C 10H 20N 6O 4 288.2 18.84 0.65198886 2-Chloromaleylacetate_RT3 7.330358 7.447654 8.730509 8.127971 7.642299 8.94043 8.811234 8.639479 8.646616 8.174621 8.543802 INCHIKEY:QOHGUQUQCPIROQ-DAFODLJHSA-N C 6H 5ClO 5 192 21.99 3.57E-08 Dicyclohexyl disulfide_RT3 9.364534 9.251023 9.264549 INCHIKEY:ODHAQPXNQDBHSH-UHFFFAOYSA-N C 12H 22S 2 230.1 18.76 0.6546973 3-(1,1-Dimethyl-2-propenyl)-8-(3-methyl-2-butenyl)xanthyletin_RT1 7.689611 7.449107 7.54658 7.712605 7.693989 7.808361 7.670208 7.576715 7.573865 7.816631 7.697481 7.810935 7.63414 7.544519 7.635941 7.942011 7.876133 7.882443 7.594296 7.599725 7.630897 7.621301 7.706943 7.68744 INCHIKEY:PIOKBHKPGZHPHS-UHFFFAOYSA-N C 24H 28O 3 364.2 7.25 1.02E-04 PI 26:2 6.84392 7.077661 6.126966 7.694346 7.546629 6.855094 6.898085 7.073481 7.509282 7.595726 7.346965 7.389067 7.568699 7.668344 7.287719 7.254531 7.338339 7.569148 7.502917 INCHIKEY:NMMJRDXBLCQGKU-NDBSDRCCSA-N C 35H 63O 13P 722.4 9.23 0.99362683 Dicyclohexyl disulfide_RT2 9.485041 INCHIKEY:ODHAQPXNQDBHSH-UHFFFAOYSA-N C 12H 22S 2 230.1 11.08 0.46627465 Pubescenol 6.104583 6.243237 5.886052 6.695983 6.848483 6.714136 6.934295 6.861597 7.117768 6.726694 5.999076 6.689096 6.807455 6.850753 5.90427 6.195165 6.139148 6.940506 6.59008 6.475525 INCHIKEY:DGMHVWLIESGCSH-UHFFFAOYNA-N C 28H 42O 6 474.3 10.84 3.24E-05 PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 5.695187 7.704429 7.025501 INCHIKEY:XEVRBOQZSXWGQO-PAUXXPOVSA-N C 27H 44NO 7P 525.3 11.76 0.017212734 4,5-Dihydro-1-benzoxepin-3(2H)-one 5.383925 6.670791 6.939694 7.360926 6.592437 6.978363 6.986461 6.845799 6.973372 7.332021 5.21401 7.064258 6.640487 6.798706 INCHIKEY:KKXKJOBVUSXAFR-UHFFFAOYSA-N C 10H 10O 2 162.1 11.93 9.80E-11 Apigenin 7-glucuronide-4'-(6''-malonylglucoside) 7.033669 7.484865 6.986615 7.851557 7.748404 7.220079 7.344002 7.962439 7.141196 8.048587 7.897452 7.717358 INCHIKEY:KWPZKEPPMDOLFK-DULDZXOESA-N C 30H 30O 19 694.1 2.13 7.07E-06 Myricetin 3-(2''-galloylglucoside) 8.131889 7.99938 8.067548 8.241098 INCHIKEY:QYLKPOARSREGIU-IZPYGPCZSA-N C 28H 24O 17 632.1 4.13 0.007017701 Dibutyl malate 8.209213 8.256622 7.832295 8.522701 8.483789 8.614584 8.424749 8.297009 8.089683 8.682422 8.584744 8.678957 8.275719 8.086607 8.264634 8.74299 8.614799 8.665008 8.255501 8.343596 8.507929 8.512331 8.389647 8.360731 INCHIKEY:PDSCSYLDRHAHOX-UHFFFAOYNA-N C 12H 22O 5 246.1 18.9 2.95E-04 Glycerol 1-propanoate 9.234825 9.274212 9.216763 9.53639 9.547789 9.552682 8.82208 8.865354 9.231952 9.541484 9.501617 9.457439 9.305016 9.070335 9.265571 9.535782 9.520888 9.511652 9.251487 9.291589 9.194249 9.579436 9.539437 9.498571 INCHIKEY:AALUCPRYHRPMAG-UHFFFAOYNA-N C 6H 12O 4 148.1 19.86 7.73E-06 1-(2,3-Dihydro-1H-pyrrolizin-5-yl)-1-butanone_RT2 6.812631 6.701221 6.449823 7.054149 7.064142 6.966923 6.899682 6.80867 6.91276 6.928702 6.879716 7.247941 6.832646 6.725655 6.862576 7.091082 6.775823 6.971429 6.814878 6.968922 6.827086 6.762422 6.974088 6.805728 INCHIKEY:UDBBNHVKMDHCPL-UHFFFAOYSA-N C 11H 15NO 177.1 9.7 0.047531623 4,6-Pyrimidinediamine, 2-[1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-3-yl]-5-(4-morpholinyl)- 7.890391 7.726465 7.781188 7.822998 6.444102 7.718632 7.882098 7.264986 7.441897 7.752778 7.550583 7.300995 7.213737 7.677377 7.432942 6.993234 INCHIKEY:AQYFUZRYBJBAGZ-UHFFFAOYSA-N C 21H 21FN 8O 420.2 6.24 0.13782112 3-Hydroxy-2-methylglutarate_RT3 9.223055 9.18218 9.505209 9.522818 9.51413 9.48985 9.436323 9.244081 9.115361 9.507337 9.48368 9.500494 9.109817 9.095948 9.547008 9.516375 9.46137 INCHIKEY:WOBKEWPFNDXDDF-UHFFFAOYSA-N C 7H 12O 5 176.1 20.11 0.002265243 (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] 7.884299 7.932561 7.666119 7.876935 8.001386 7.835749 INCHIKEY:BFNFFYBOJHJTBC-UHFFFAOYNA-N C 39H 62O 18 818.4 8.68 0.047842413 PG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 6.210271 6.837254 5.976568 6.099043 6.390373 6.859735 5.417306 5.969229 6.369282 7.237002 INCHIKEY:TZGMUGQUTJEGJC-SMHLWGDZSA-N C 46H 77O 10P 820.5 20.33 0.002558467 Scutellarein 7-(6''-malonylglucoside) 7.357375 6.779819 6.685404 6.987118 7.734665 7.683872 6.43216 INCHIKEY:SSLQZEOVXSUHHA-YXMIPKSVSA-N C 24H 22O 14 534.1 1.12 1.44E-06 Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside 7.52834 7.059402 7.287662 8.004595 INCHIKEY:ITRFLIAWJCCQTF-UHFFFAOYNA-N C 28H 26O 18 650.1 2.5 0.10916554 Silymonin_RT2 7.22468 5.586064 5.546114 6.139863 5.233282 8.339528 7.773807 7.850702 INCHIKEY:PGVCJDNRHYVFET-UHFFFAOYNA-N C 25H 24O 9 468.1 1.46 7.01E-05 Microcystin-YR 5.647132 7.705791 7.281086 6.829845 7.452673 7.146791 5.852279 6.585324 6.903325 INCHIKEY:OWHASZQTEFAUJC-KHZAZHPGSA-N C 52H 72N 10O 13 1,044.50 10.68 3.24E-04 Arginyl-Asparagine_RT4 9.362961 INCHIKEY:JSLGXODUIAFWCF-UHFFFAOYSA-N C 10H 20N 6O 4 288.2 16.44 0.46627465 6-Hydroxyluteolin 3'-methyl ether 7-sulfate_RT2 6.316455 7.420614 6.505832 6.849485 6.64712 6.71305 7.429579 INCHIKEY:CWSOZWHESKRJLP-UHFFFAOYSA-N C 16H 12O 10S 396 3.23 0.05593253 Cluster of 2-Hexylbenzothiazole_RT2 8.418725 8.602291 9.167865 8.63516 6.003597 7.606691 7.72537 8.304675 6.136555 8.552553 9.119143 INCHIKEY:XETMGEVGSLTKRW-UHFFFAOYSA-N C 13H 17NS 219.1 18.59 0.001678715 PI(20:2(11Z,14Z)/0:0) 7.866529 8.105558 7.644926 7.669511 8.035985 INCHIKEY:YXHJYKSYLCWEIZ-MPTZQOPASA-N C 29H 53O 12P 624.3 9.76 0.671189 N-(2-Hydroxypropionyl)-4-methylbenzenesulfonamide 7.749021 7.595972 7.582701 7.771441 7.659952 7.320253 6.494199 6.995866 6.686152 7.339211 6.586394 6.343598 6.641133 6.532879 6.492736 7.514561 7.692153 7.024569 7.369735 7.955616 7.826595 8.082957 8.225539 8.136638 INCHIKEY:UGYBMUFRMSFALF-UHFFFAOYSA-N C 10H 13NO 4S 243.1 0.98 1.94E-05 L-Glutamic acid, dimethyl ester 8.168784 7.827139 8.09528 8.989244 9.02273 9.018706 8.975785 8.975697 8.04919 7.77757 9.008445 5.839598 8.048484 7.906198 9.001784 8.980178 8.956521 INCHIKEY:YEJSPQZHMWGIGP-YFKPBYRVSA-N C 7H 13NO 4 175.1 19.61 0.04018314 Sulfinpyrazone sulfide_RT3 9.030006 8.873928 7.370548 INCHIKEY:PLGXGMUJUXKCDD-UHFFFAOYSA-N C 23H 20N 2O 2S 388.1 3.01 0.42663074 Deltarasin_RT2 5.454578 7.055425 6.417548 7.376504 6.159421 6.188221 6.626767 7.055315 INCHIKEY:LTZKEDSUXKTTTC-KXQOOQHDSA-N C 40H 37N 5O 603.3 11.96 0.001767054 3'-Hydroxy-T2 Toxin 7.805601 8.170806 7.956486 INCHIKEY:MLDQZNYFEGLVAS-UHFFFAOYNA-N C 24H 34O 10 482.2 8.23 0.13888307 Dimercaprol_RT2 8.351505 8.385427 8.482866 8.486126 8.41403 8.409026 8.307755 8.414182 INCHIKEY:WQABCVAJNWAXTE-UHFFFAOYSA-N C 3H 8OS 2 124 11.52 0.004200385 Asparaginyl-Arginine_RT5 9.297239 INCHIKEY:NPDLYUOYAGBHFB-UHFFFAOYSA-N C 10H 20N 6O 4 288.2 16.95 0.46627465 NCGC00180218-02!_RT1 7.809024 INCHIKEY:PMMQOFWSZRQWEV-RVTXXDJVSA-N C 31H 37NO 10 583.2 8.31 0.46627465 (-)-1-Methylpropyl 1-propenyl disulfide_RT4 8.871426 9.234716 9.281162 9.266305 9.267717 9.238237 9.203296 8.822133 9.188255 8.837132 9.249799 9.237836 9.242975 9.269551 9.255336 9.194258 INCHIKEY:IOVUOUZQSDBAQN-GQCTYLIANA-N C 7H 14S 2 162.1 19 2.94E-08 alpha,alpha'-diethyl-4,4'-bis(2-propynyloxy)stilbene 8.915761 9.063087 8.834715 9.17274 9.157146 9.201053 9.06762 8.95198 8.993762 9.209105 9.201087 9.144229 9.04855 8.953476 9.002842 9.259409 9.137813 9.188039 9.050425 9.04619 9.03634 9.163532 9.093484 9.088194 INCHIKEY:LCTYVHULSYWGNJ-WCWDXBQESA-N C 24H 24O 2 344.2 13.1 1.69E-04 Corchorusoside E 7.732582 7.713059 7.349436 7.617677 INCHIKEY:FOSGZTYSSLMLOR-UHFFFAOYNA-N C 41H 64O 19 860.4 9.06 0.02531011 Quinic acid_RT2 8.509653 8.760536 8.775404 9.138507 9.19807 9.5256 8.099363 9.182808 9.154785 9.131751 8.427541 8.385645 9.508929 9.157622 9.498431 8.25024 8.476987 8.362439 9.169967 9.165121 9.101403 INCHIKEY:AAWZDTNXLSGCEK-RKGSPJAZSA-N C 7H 12O 6 192.1 19.94 9.24E-08 (S)-carnitinyl-CoA betaine 7.1875 7.203326 7.242814 7.313114 7.144582 7.271332 7.158432 7.154037 7.055012 7.251291 7.338093 7.225699 INCHIKEY:BBRISSLDTUHWKG-ZORKKWTOSA-N C 28H 49N 8O 18P 3S 910.2 15.23 7.09E-12 Platydesminium_RT1 8.684963 8.803698 8.80349 8.902974 8.919227 INCHIKEY:HXSFUGOHWOKESA-UHFFFAOYSA-N C 16H 20NO 3 274.1 19.64 0.23339255 PI(20:4(5Z,8Z,11Z,14Z)/0:0)_RT2 8.434996 8.400719 8.563683 8.498116 8.530124 8.094722 8.281621 8.906819 8.248531 8.131431 8.032228 INCHIKEY:LXUGKKVCSTYZFK-MUOQEERCSA-N C 29H 49O 12P 620.3 8.85 3.43E-04 Acetyl-D-carnitine_RT1 8.91558 8.86384 8.942101 9.105747 9.175497 INCHIKEY:RDHQFKQIGNGIED-QMMMGPOBSA-N C 9H 17NO 4 203.1 19.14 0.053886626 Deltarasin_RT1 7.32117 7.355942 7.905442 7.472043 INCHIKEY:LTZKEDSUXKTTTC-KXQOOQHDSA-N C 40H 37N 5O 603.3 9.06 0.690415 (S)-Curzeone_RT2 8.495552 7.237603 7.293585 7.257861 INCHIKEY:YBJIFGYQRRWWFW-UHFFFAOYNA-N C 15H 16O 2 228.1 11.53 0.19435321 Hesperetin 5,7-O-diglucuronide 7.400393 7.327777 7.354465 7.609904 7.388933 7.5772 5.989361 7.250653 7.417511 7.303147 5.932734 7.41137 7.376295 7.348546 INCHIKEY:DDHZYRQUEFLRIC-HXPBIGRZSA-N C 28H 30O 18 654.1 14.51 1.64E-14 1,2,4,5,7-Pentathiocane_RT1 7.598905 7.56526 7.65903 7.684776 7.344941 INCHIKEY:QFHGOPGLIADNQA-UHFFFAOYSA-N C 3H 6S 5 201.9 1.36 6.20E-05 3alpha,4,5,7alpha-Tetrahydro-5-hydroxy-1H-isoindole-1,3(2H)-dione 5.751764 7.383346 7.76516 7.882115 7.686975 7.677571 7.389478 8.395555 8.618896 8.433245 7.431425 7.405521 7.346129 8.403916 8.642585 8.673812 5.261281 5.589797 7.655596 7.757181 7.537435 INCHIKEY:GNUDNAYOODXBQP-UHFFFAOYSA-N C 8H 9NO 3 167.1 1.23 1.33E-11 LysoPC(16:1(9Z)) 6.988002 6.725232 6.658606 5.603304 6.901993 6.569221 6.90638 7.535784 INCHIKEY:LFUDDCMNKWEORN-HSZRJFAPSA-N C 24H 48NO 7P 493.3 9.86 0.011940385 Acetamide, N-[2-[(1S,4R) -6-[[4-(cyclobutylamino)-5-(trifluoromethyl)-2-pyrimidinyl] amino]-1,2,3,4-tetrahydronaphthalen-1,4-imin-9-yl]-2- oxoethyl]- 7.495226 7.528393 7.468958 7.289398 7.556642 7.860878 INCHIKEY:RYYNGWLOYLRZLK-RBUKOAKNSA-N C 23H 25F 3N 6O 2 474.2 8.11 0.11423789 .alpha.-Cyclodextrin 6.606438 6.703072 5.791672 7.476045 7.807319 6.247669 6.471127 5.65657 7.291698 7.621158 7.01304 5.745002 7.447396 7.751548 6.426083 6.965331 6.743773 7.762277 7.41499 7.492316 INCHIKEY:HFHDHCJBZVLPGP-KREQUGERSA-N C 36H 60O 30 972.3 10.68 0.5234617 1-(2-Furanyl)-1-pentanone_RT3 7.483489 INCHIKEY:HTOZHTBIOGGHDJ-UHFFFAOYSA-N C 9H 12O 2 152.1 8.2 0.46627465 Isorhamnetin 7-O-sulfate_RT1 8.264236 7.87288 8.192167 8.078108 8.092941 7.963521 7.940145 8.155201 7.874415 8.354073 7.91754 8.210164 INCHIKEY:MLSUXQHOSAZWQV-UHFFFAOYSA-N C 16H 12O 10S 396 2.11 5.85E-06 Pelargonidin 3-p-coumarylglucoside_RT1 7.624702 7.759846 7.896308 7.842532 8.38477 7.639395 8.166969 8.686408 7.489411 7.16086 INCHIKEY:VZPBBOAZFCREMQ-RYHKZSCWSA-O C 30H 27O 12 579.2 6.35 0.5303852 9-oxo-2,4,5,7-decatetraenoic acid 8.162558 7.929601 8.100805 8.117826 7.92495 7.985158 8.040348 8.239738 8.298328 8.139997 8.123813 7.869289 INCHIKEY:WLUIOVBNENBQAH-KQQUZDAGSA-N C 10H 10O 3 178.1 6.74 7.63E-08 2-O-(beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl) 2S-hydroxynonanoic acid_RT2 7.352495 INCHIKEY:MMMJHIANFCEHGC-VKIHGLMJSA-N C 21H 38O 13 498.2 9.2 0.46627465 Demexiptiline_RT2 8.482109 8.556392 9.524185 8.433312 8.513501 8.517208 INCHIKEY:SEDQWOMFMIJKCU-UHFFFAOYSA-N C 18H 18N 2O 278.1 19.1 0.28711888 Pyroxsulam 7.293406 7.499239 7.212358 6.201987 5.779337 6.223562 7.071329 6.953553 INCHIKEY:GLBLPMUBLHYFCW-UHFFFAOYSA-N C 14H 13F 3N 6O 5S 434.1 1.05 1.70E-08 1-Isothiocyanato-7-(methylsulfinyl)heptane_RT1 8.670839 8.752985 8.699973 8.732398 8.724265 8.949739 9.017433 8.918336 INCHIKEY:OGYHCBGORZWBPH-UHFFFAOYNA-N C 9H 17NOS 2 219.1 19.55 0.057885244 Polypropylene glycol (m w 1,200-3,000)_RT11 5.773982 7.781869 8.556258 7.805631 6.66482 7.090303 INCHIKEY:DUFKCOQISQKSAV-UHFFFAOYNA-N C 6H 14O 3 134.1 23.91 0.10507299 1,2,4,5,7-Pentathiocane_RT2 7.305427 8.243226 8.328125 8.282206 8.410541 8.454404 8.606969 5.876753 INCHIKEY:QFHGOPGLIADNQA-UHFFFAOYSA-N C 3H 6S 5 201.9 2.14 1.03E-08 Dimethicone_RT1 8.790868 INCHIKEY:UQEAIHBTYFGYIE-UHFFFAOYSA-N C 6H 18OSi 2 162.1 16.31 0.46627465 Cluster of 1-(2-Thienyl)-1-heptanone 7.137002 7.676865 7.25085 8.070854 8.283652 8.470728 7.390341 7.3759 7.299654 7.691795 7.939146 8.319024 INCHIKEY:BDNFJEMAAFFMFH-UHFFFAOYSA-N C 11H 16OS 196.1 1.84 5.00E-07 N-Carbamoylsarcosine_RT3 8.356421 INCHIKEY:SREKYKXYSQMOIB-UHFFFAOYSA-N C 4H 8N 2O 3 132.1 4.21 0.46627465 Isoderricin A_RT3 8.898504 9.039085 9.028266 9.316767 9.187725 9.075589 INCHIKEY:VQBWFYNSXWMURP-UHFFFAOYSA-N C 21H 22O 3 322.2 16.14 0.30294096 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol_RT3 9.078039 9.058742 9.083757 INCHIKEY:PHLKBLKTWMSFGF-UHFFFAOYNA-N C 8H 18OS 2 194.1 14.83 0.09849246 Danazol 8.51487 8.577825 8.357718 8.699724 8.70941 8.773919 8.550822 8.503329 8.475488 8.815978 8.733849 8.814796 8.593167 8.459785 8.485427 8.90986 8.759539 9.409337 8.583344 8.573874 8.6106 8.680167 8.6609 8.625046 INCHIKEY:POZRVZJJTULAOH-LHZXLZLDSA-N C 22H 27NO 2 337.2 17.93 0.001813349 Polypropylene glycol (m w 1,200-3,000)_RT7 8.598517 8.74325 INCHIKEY:DUFKCOQISQKSAV-UHFFFAOYNA-N C 6H 14O 3 134.1 14.69 0.01613821 4-Hydroxybenzaldehyde_RT1 5.394913 6.379869 6.636 7.342735 7.009231 INCHIKEY:RGHHSNMVTDWUBI-UHFFFAOYSA-N C 7H 6O 2 122 1.17 1.34E-06 n-heptanoyl acetic acid_RT3 9.01323 8.551735 8.573781 8.717112 8.417839 8.58111 8.369046 8.866387 8.971275 8.980867 8.205748 8.342963 9.043016 8.845898 8.980832 8.140393 8.99222 8.246861 8.689771 8.719613 INCHIKEY:SHDOPXQMNJDYDK-UHFFFAOYSA-N C 9H 16O 3 172.1 14.86 0.0410991 5-Aminoimidazole ribonucleotide 6.880839 7.037823 7.650672 7.542542 7.624122 7.688962 8.138763 8.066085 7.824159 7.329042 7.232212 INCHIKEY:PDACUKOKVHBVHJ-XVFCMESISA-N C 8H 14N 3O 7P 295.1 1.33 1.39E-08 Murrayanol_RT5 9.054203 INCHIKEY:RTEIBQDXHHQYRJ-CXUHLZMHSA-N C 24H 29NO 2 363.2 20.67 0.46627465 2-(2-Methylpropoxy)naphthalene 7.602448 7.697637 7.450032 7.953451 8.000615 8.030833 7.566107 7.361256 7.182345 8.224869 8.135998 8.012349 7.844046 7.452904 7.556357 7.920983 7.82979 8.047599 7.440484 7.414594 7.774052 8.122284 8.005484 7.814762 INCHIKEY:XOHIHZHSDMWWMS-UHFFFAOYSA-N C 14H 16O 200.1 10.48 9.80E-05 15-Methylhentetracontane 7.26556 7.513112 7.574842 7.085684 7.500419 7.514054 5.980164 5.48454 INCHIKEY:ZSPSASVLIIVKBU-UHFFFAOYSA-N C 42H 86 590.7 1.79 5.77E-12 5-Fluorouridine 6.598113 6.985566 8.292258 8.343228 8.235729 8.413809 8.60265 8.547338 6.60479 6.151692 INCHIKEY:FHIDNBAQOFJWCA-FTOLQWCVNA-N C 9H 11FN 2O 6 262.1 1.19 1.89E-10 Phosphatidylinositol lyso 18:1_RT1 8.132072 8.112396 8.546381 INCHIKEY:OVHGUPNHWUHPOM-DBFVMBBUSA-N C 27H 51O 12P 598.3 8.31 0.33396235 (9Z)-(7S,8S)-Dihydroxyoctadecenoic acid_RT2 8.224242 8.314279 7.731599 7.35579 7.293102 6.814087 8.357801 8.350189 8.104069 4.984582 6.600859 8.093941 8.332881 8.170485 5.005443 8.402202 8.094405 8.151616 5.768219 7.31969 6.976029 INCHIKEY:WBZXABQRBWTVNN-JINBKUQRSA-N C 18H 34O 4 314.2 10.58 3.90E-07 N-Acetyl gemifloxacin 7.431201 6.345417 6.784878 6.406465 5.943225 6.418169 7.009397 6.275969 6.212457 6.189098 5.819107 6.469762 6.576521 6.044096 5.409429 5.744767 6.868558 7.149898 7.148908 6.498466 6.766808 6.718534 INCHIKEY:ZLRGFKRHAFQIIT-HZHRSRAPNA-N C 19H 20FN 5O 5 417.1 1.02 0.008780777 3beta-Hydroxypregn-5-en-20-one sulfate_RT1 8.759137 8.683563 8.568108 INCHIKEY:DIJBBUIOWGGQOP-VUCNLTLINA-N C 21H 32O 5S 396.2 16.15 0.64984256 Lamivudine 5.704098 7.012533 7.400758 7.279051 6.891829 6.996365 7.186933 INCHIKEY:JTEGQNOMFQHVDC-NKWVEPMBSA-N C 8H 11N 3O 3S 229.1 1.13 1.09E-13 (6E,8E)-4,6,8-Megastigmatriene_RT1 7.305825 8.59383 INCHIKEY:BYDQKMZEOZVIJM-HFACTSAFSA-N C 13H 20 176.2 1.01 0.49875674 NCGC00160220-01!VINCANIDINE 8.178368 8.128044 8.152721 8.725442 8.196548 8.277575 9.393483 8.246244 8.039268 8.098006 8.147585 9.173421 INCHIKEY:JDOFCMASVRMYJU-IDFZCMMQSA-N C 19H 20N 2O 2 308.2 19.33 0.021587335 Hovenitin I_RT3 5.9087 6.265621 6.212342 6.095398 8.877925 8.746646 6.878385 INCHIKEY:MIEZPHMCERQLMT-UHFFFAOYNA-N C 16H 14O 8 334.1 3.26 1.99E-05 4-(Methylthio)-m-tolyl methylcarbamate_RT4 8.368753 8.357533 8.507229 8.516608 8.504824 8.491651 8.455469 8.400869 8.371409 8.139297 8.194802 8.124596 INCHIKEY:SLZKSCPVPMUGAP-UHFFFAOYSA-N C 10H 13NO 2S 211.1 24.53 1.04E-14 Chenodeoxyglycocholoyl-CoA 5.654444 6.086525 8.304081 7.92302 7.630718 6.036366 7.051031 7.122001 7.71377 7.491525 6.525886 6.872576 6.136688 5.908276 6.997248 7.94381 7.874043 7.784062 INCHIKEY:IIWDDMINEZBCTG-ILLDALFMSA-N C 45H 74N 7O 19P 3S 1,141.40 1.02 3.08E-07 DGDG 40:3 6.839574 6.911259 6.870585 6.956587 6.675462 6.881898 6.946296 6.908464 6.886805 6.857952 6.966611 INCHIKEY:QLOTZJQXKNUIFV-JJVBLSJYSA-N C 55H 98O 15 998.7 16.38 1.91E-05 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol_RT5 9.059076 9.07225 9.089344 9.01058 INCHIKEY:PHLKBLKTWMSFGF-UHFFFAOYNA-N C 8H 18OS 2 194.1 20.52 0.021101046 2-Carboxy-4-dodecanolide_RT1 8.147685 8.252349 7.998906 8.41684 8.464715 8.523071 8.360752 8.169302 8.180828 8.680997 8.612392 8.332232 7.981872 8.375878 8.659714 8.510151 8.534479 8.234369 8.345525 8.484631 8.305128 8.24755 8.237678 INCHIKEY:FMXVFWDIAZJILA-UHFFFAOYNA-N C 13H 22O 4 242.2 18.31 0.38478535 12-chloro-dodecanoic acid 5.331649 6.927155 8.424047 8.043314 8.753846 7.07613 8.574005 6.820943 8.599705 INCHIKEY:CSQLFBKZQRLUFP-UHFFFAOYSA-N C 12H 23ClO 2 234.1 10.39 0.001003705 Methionine 7.879942 7.341377 7.566545 7.097664 6.158056 5.86966 8.046571 7.808397 7.897346 6.596743 5.834359 7.006404 7.842891 7.875621 7.973599 6.761861 6.618598 5.88083 8.012753 7.878495 7.618892 6.750639 7.333843 7.377001 INCHIKEY:FFEARJCKVFRZRR-UHFFFAOYSA-N C 5H 11NO 2S 149.1 1.03 1.27E-04 N-Stearoyltaurine_RT3 8.785303 8.775293 9.196698 8.490995 9.255811 6.759713 8.808833 8.992821 8.999991 8.661342 8.940243 8.86302 INCHIKEY:LMIJIHJZVURGQK-UHFFFAOYSA-N C 20H 41NO 4S 391.3 11.36 0.13992049 Glucosyl (2E,6E,10x)-10,11-dihydroxy-2,6-farnesadienoate 7.345484 8.035883 8.440063 8.322377 8.499297 8.205455 7.949799 8.51934 8.385465 8.548815 8.094777 7.917579 8.633813 8.504106 8.607306 8.172074 8.195897 8.274735 8.326856 8.149376 8.271875 INCHIKEY:MSRVZJWXQUEINS-WAAHFECUSA-N C 21H 36O 9 432.2 16.44 0.007820605 Pregnenolone sulfate_RT5 8.851145 INCHIKEY:DIJBBUIOWGGQOP-OZIWPBGVSA-N C 21H 32O 5S 396.2 20.59 0.46627465 2-nonen-4-olide_RT1 8.170653 INCHIKEY:MXZSZHJBUODOJK-UHFFFAOYSA-N C 9H 14O 2 154.1 4.1 0.46627465 Rotundine A 7.523973 INCHIKEY:RNURUJBYBMGADV-UHFFFAOYNA-N C 15H 21NO 231.2 11.99 0.46627465 Ethyl aconitate_RT6 6.602341 6.236234 8.054534 8.04743 7.771349 7.663721 8.168191 6.25171 6.693333 INCHIKEY:ANIDMCPGEUWERH-PLNGDYQASA-N C 8H 10O 6 202 10.51 0.009425818 1-Isothiocyanato-8-(methylthio)octane_RT2 9.14377 INCHIKEY:BFBMDZOSZQDEKW-UHFFFAOYSA-N C 10H 19NS 2 217.1 15.27 0.46627465 Ethyl aconitate_RT1 8.852258 8.855462 8.832253 8.695695 8.637154 8.416474 9.658775 9.567077 9.393687 8.83381 8.567462 8.423645 9.496944 9.457509 9.538606 9.210862 9.437335 8.863116 9.123597 9.154258 9.113487 8.773321 9.038609 9.012067 INCHIKEY:ANIDMCPGEUWERH-PLNGDYQASA-N C 8H 10O 6 202 1.25 2.97E-06 Demexiptiline_RT3 8.488115 8.593327 9.511329 8.497944 INCHIKEY:SEDQWOMFMIJKCU-UHFFFAOYSA-N C 18H 18N 2O 278.1 20.37 0.6200032 3-O-(Xylb1-3Glcb1-2(Xylb1-3)Glcb1-4Galb)-(25R)-12-oxo-5alpha-spirostan-3beta-ol 7.72048 7.863578 7.753695 7.662511 8.009678 8.043651 7.918641 INCHIKEY:JPSRBSOLFHGRCF-GEQQGYQHSA-N C 56H 92O 27 1,196.60 8.38 0.050798617 3-Hydroxy-4-aminopyridine_RT8 9.493397 9.659883 9.561386 9.427737 9.646716 9.620152 9.696559 9.601959 INCHIKEY:DBDKLFOUWUHPDW-UHFFFAOYSA-N C 5H 6N 2O 110 20.55 0.44922677 Ceposide D_RT2 7.936004 7.479088 INCHIKEY:ZMXQNYSKYBAHKJ-UHFFFAOYNA-N C 56H 90O 26 1,178.60 9.31 0.52851886 Pregnenolone sulfate_RT3 8.738237 INCHIKEY:DIJBBUIOWGGQOP-OZIWPBGVSA-N C 21H 32O 5S 396.2 17.8 0.46627465 7-Aminomethyl-7-carbaguanine_RT7 8.25614 INCHIKEY:MEYMBLGOKYDGLZ-UHFFFAOYSA-N C 7H 9N 5O 179.1 24.06 0.46627465 Murrayanol_RT4 9.069416 9.145947 9.199404 9.10693 INCHIKEY:RTEIBQDXHHQYRJ-CXUHLZMHSA-N C 24H 29NO 2 363.2 14.32 0.7613442 2-hydroxy-dAMP_RT2 9.161325 INCHIKEY:GEQDRKVFKBSPSW-KVQBGUIXSA-N C 10H 14N 5O 7P 347.1 1.23 0.46627465 1-Isothiocyanato-8-(methylthio)octane_RT4 9.151121 INCHIKEY:BFBMDZOSZQDEKW-UHFFFAOYSA-N C 10H 19NS 2 217.1 19.45 0.46627465 Quercetin 3-(2'',3'',4''-triacetylgalactoside) 7.085469 7.133698 7.139729 7.226143 7.127489 7.320552 6.988162 7.050735 7.113742 5.56359 7.132547 7.165839 7.14953 INCHIKEY:AXCXJIKUZOEPMX-IAVYKGGUSA-N C 27H 26O 15 590.1 14.3 0 N-arachidonoyl alanine 6.297968 6.47587 6.940331 7.031609 7.16034 7.190831 6.543588 7.172822 7.197187 7.123667 6.95014 6.500804 6.685367 6.086173 7.203212 7.04799 7.228682 INCHIKEY:ZECSOKFEQQDUCP-GDYZQIPQSA-N C 23H 37NO 3 375.3 16.3 4.71E-04 2-O-(beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl) 2S-hydroxynonanoic acid_RT1 7.602934 7.514976 8.049406 8.076681 8.091995 7.735743 7.422283 7.704281 7.301185 8.161625 7.940825 7.691191 7.6509 7.869106 8.052968 7.869936 7.966676 7.756012 7.512343 7.680058 8.097541 8.096528 7.932803 INCHIKEY:MMMJHIANFCEHGC-VKIHGLMJSA-N C 21H 38O 13 498.2 8.49 0.016535288 Pyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine_RT4 8.554209 7.929188 8.550724 9.006907 9.056305 9.048447 9.057392 9.024774 9.008087 8.067265 7.998897 9.029672 9.055173 7.459086 8.129582 7.97028 9.014936 9.021992 8.980578 INCHIKEY:OJEOXDLLIADRBL-UHFFFAOYNA-N C 8H 15NS 2 189.1 19.86 7.09E-04 Acacetin 7-(4''''-Acetylrhamnosyl)-(1->6)-glucosyl-(1->3)-(6''-acetylglucoside) 6.710667 7.138607 7.769825 7.284414 7.514167 7.777544 7.250451 7.499664 7.442369 7.226604 6.965982 INCHIKEY:LUNOGRDZPAZLBH-WGJUDOFESA-N C 38H 46O 21 838.3 1.03 1.09E-06 Substance P (9-11)_RT2 9.432491 9.48451 9.563823 INCHIKEY:RLXSTJVYBMNHEP-UHFFFAOYSA-N C 13H 26N 4O 3S 318.2 16.29 0.6545455 Ser-Val-Lys_RT5 8.480699 INCHIKEY:LGIMRDKGABDMBN-UHFFFAOYSA-N C 14H 28N 4O 5 332.2 26.14 0.46627465 Naftifine_RT3 8.760641 INCHIKEY:OZGNYLLQHRPOBR-DHZHZOJOSA-N C 21H 21N 287.2 18.11 0.46627465 11-Ketofluprostenol 8.472201 8.077263 8.239529 8.254042 8.002376 7.803365 8.442138 8.058796 8.145818 7.380907 7.57317 7.956707 8.254478 7.94581 7.91317 7.87147 7.257856 7.347071 8.381519 8.479578 8.487639 8.090426 8.417782 8.381553 INCHIKEY:MDMHJAKZGBRYTF-KYUUVOLFSA-N C 23H 27F 3O 6 456.2 1.04 8.29E-04 Diethyl L-malate_RT3 9.356051 9.319307 INCHIKEY:VKNUORWMCINMRB-UHFFFAOYNA-N C 8H 14O 5 190.1 14.6 0.010734561 Dimethicone_RT2 9.186924 9.134018 INCHIKEY:UQEAIHBTYFGYIE-UHFFFAOYSA-N C 6H 18OSi 2 162.1 17.96 0.55753416 Derricin_RT4 9.095527 9.248489 INCHIKEY:HMGRVRIPKPTWTO-JLHYYAGUSA-N C 21H 22O 3 322.2 17.77 0.55109763 S-Japonin_RT1 8.684085 INCHIKEY:HDHDUJDLKYTRAS-VOTSOKGWNA-N C 19H 28O 3S 336.2 15.66 0.46627465 methyl 9-(alpha-D-galactosyloxy)nonanoate 6.909574 8.1379 7.687559 7.137353 5.756143 8.37721 8.856548 8.824406 6.304787 7.120213 7.32307 8.169209 8.607107 8.453444 7.226553 6.288383 7.162441 6.593859 6.373685 6.584186 INCHIKEY:ZJZBQHWSENWEMY-CHUNWDLHSA-N C 16H 30O 8 350.2 1 6.69E-05 Polypropylene glycol (m w 1,200-3,000)_RT8 5.757592 8.146286 7.177788 8.622383 8.017439 INCHIKEY:DUFKCOQISQKSAV-UHFFFAOYNA-N C 6H 14O 3 134.1 17.65 0.15740378 Methyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate_RT4 8.779058 9.286937 7.706951 9.316451 9.315021 INCHIKEY:AELKYRWKHKGMAD-RITPCOANSA-N C 8H 14O 4 174.1 20.53 0.79479986 2,3-Dihydro-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)[3,8'-bi-4H-1-benzopyran]-4,4'-dione 6.885049 5.940165 6.157961 5.791435 7.712104 7.627367 7.790109 7.867589 8.04357 8.002583 INCHIKEY:WNBLZPGLZHQKPS-UHFFFAOYNA-N C 24H 16O 9 448.1 1.17 9.71E-12 Carbachol_RT1 8.395893 INCHIKEY:AIXAANGOTKPUOY-UHFFFAOYSA-N C 6H 15ClN 2O 2 182.1 19.38 0.46627465 6-Acetyl-2,2-dimethyl-2H-1-benzopyran_RT2 8.524366 8.430694 8.498291 INCHIKEY:ZAJTXVHECZCXLH-UHFFFAOYSA-N C 13H 14O 2 202.1 20.52 0.12748885 MLS001097641-01! 6.094627 7.026928 6.911207 6.967135 5.427854 7.251022 7.24791 7.247591 7.612169 7.168996 7.254428 5.511158 5.598932 5.627039 6.870525 7.097753 7.038926 INCHIKEY:OVMSOCFBDVBLFW-SSXYINQQSA-N C 31H 38O 11 586.2 9.4 5.44E-10 Pregnenolone sulfate_RT2 8.31491 8.371058 8.259574 8.678231 8.653659 8.752872 8.459042 8.258348 8.264255 8.669124 8.765202 8.45896 8.245193 8.344901 8.407027 8.493055 8.610682 8.460451 8.488234 INCHIKEY:DIJBBUIOWGGQOP-OZIWPBGVSA-N C 21H 32O 5S 396.2 17.15 0.018479045 Val-Ser-Lys_RT6 8.173813 INCHIKEY:QTPQHINADBYBNA-UHFFFAOYSA-N C 14H 28N 4O 5 332.2 27 0.46627465 BIBR-1048 (Dabigatran) 8.227502 8.192714 7.495059 8.153229 7.999628 7.099217 6.995903 7.453083 8.177765 7.967668 8.400928 7.101014 8.349627 8.022854 7.371041 8.311906 8.107938 8.154421 8.140215 INCHIKEY:KSGXQBZTULBEEQ-UHFFFAOYSA-N C 34H 41N 7O 5 627.3 9.11 0.65763545 Ser-Ser-Lys 6.692064 7.279097 6.725767 5.894728 7.291008 6.538878 7.569196 7.938829 7.8717 6.410781 7.106848 7.209821 7.388035 7.716466 7.493519 6.957931 6.277492 7.025057 5.85393 5.754131 6.022984 6.618102 6.079682 INCHIKEY:OZPDGESCTGGNAD-UHFFFAOYSA-N C 12H 24N 4O 6 320.2 0.98 1.35E-04 N-Stearoyltaurine_RT6 8.052962 INCHIKEY:LMIJIHJZVURGQK-UHFFFAOYSA-N C 20H 41NO 4S 391.3 17 0.46627465 Lippioside I 6.589877 6.941745 6.696257 6.902765 7.092405 6.716227 6.512788 6.706168 6.634499 7.298212 6.688401 6.885653 INCHIKEY:QCPZTWAULZJVIK-QPJJXVBHNA-N C 25H 30O 13 538.2 13.98 5.38E-06 Okanin 4-methyl ether 4'-glucoside 7.15998 7.455979 7.252239 5.903337 6.004038 5.917713 6.708173 7.527148 6.960884 INCHIKEY:QUGFZLLBKBSAGW-GORDUTHDSA-N C 22H 24O 11 464.1 1.04 2.42E-10 Amoxicillin (Amoxycillin) 6.884964 6.393465 6.572122 7.14854 7.45657 6.589391 6.470675 6.122646 7.417838 8.237472 INCHIKEY:LSQZJLSUYDQPKJ-PUHVVEEASA-N C 16H 19N 3O 5S 365.1 1.31 0.38305852 Adenylyl(3'-5')cytidine 5.631854 7.550653 7.62218 7.527416 6.295352 6.419384 6.508231 6.962773 7.092131 6.488732 6.13992 INCHIKEY:ZLVJWOGZEAIPAO-RELRFWDSSA-N C 19H 25N 8O 11P 572.1 1.07 1.14E-05 Adrenochrome o-semiquinone_RT8 8.535109 8.843398 8.843903 9.520677 9.572566 9.551464 8.221336 9.238474 9.685759 9.495203 8.693003 8.966841 9.219519 9.206669 9.524441 8.387773 9.259812 8.596565 9.552358 9.229949 9.48023 INCHIKEY:YNKQTALYBHMWCC-UHFFFAOYSA-N C 9H 10NO 3 180.1 20.16 5.33E-05 Salicylic acid_RT3 7.410934 7.307351 7.18148 7.450909 7.351859 7.244684 7.146081 7.213756 7.727667 7.646894 7.595192 INCHIKEY:YGSDEFSMJLZEOE-UHFFFAOYSA-N C 7H 6O 3 138 3.27 1.71E-08 Trimethylsilyl-meso-inositol_RT2 7.20764 7.936874 INCHIKEY:FRTKXRNTVMCAKI-UHFFFAOYSA-N C 24H 60O 6Si 6 612.3 9.78 0.5146485 PI(17:2(9Z,12Z)/0:0)_RT2 7.704466 7.822306 7.620043 7.895006 7.55002 8.169636 INCHIKEY:CXHDGZFLVMVIOQ-NTXBIVQQSA-N C 26H 47O 12P 582.3 8.96 0.28066927 gamma-L-Glutamyl-gamma-L-glutamyl-L-methionine 6.918489 6.261441 7.44855 7.500541 7.422367 6.76998 6.796797 6.629798 7.293243 7.413631 7.527411 6.983158 6.715726 7.029003 7.530238 7.388128 7.459282 6.856483 6.613379 7.185142 7.434186 7.051055 7.423154 INCHIKEY:OGZNUDJBIAOLAA-UHFFFAOYSA-N C 15H 25N 3O 8S 407.1 9.22 1.52E-04 4-Trifluoromethylphenol_RT3 7.540813 8.316518 8.199824 7.974556 8.094443 7.931108 7.931602 7.890173 7.996655 7.739435 8.32853 8.322445 INCHIKEY:BAYGVMXZJBFEMB-UHFFFAOYSA-N C 7H 5F 3O 162 3.2 2.96E-04 Trimethylsilyl-meso-inositol_RT1 7.488246 7.507843 7.838572 7.543222 INCHIKEY:FRTKXRNTVMCAKI-UHFFFAOYSA-N C 24H 60O 6Si 6 612.3 9.09 0.1264904 1-Isothiocyanato-7-(methylsulfinyl)heptane_RT2 8.743293 8.951312 8.891706 8.620147 INCHIKEY:OGYHCBGORZWBPH-UHFFFAOYNA-N C 9H 17NOS 2 219.1 20.49 0.350505 Dimercaprol_RT3 8.398521 8.382276 INCHIKEY:WQABCVAJNWAXTE-UHFFFAOYSA-N C 3H 8OS 2 124 12.37 0.5586707 N-Desmethylvinblastine 7.6563 7.51841 8.501291 8.512252 8.433115 8.476341 7.830277 7.463605 7.439662 8.434929 8.462525 8.289125 8.42976 7.410581 7.734346 8.372561 8.43811 8.433511 7.76704 8.756413 7.986022 8.594641 8.498663 8.484769 INCHIKEY:OBEIXXHHUOSBLA-UQUCNHJPSA-N C 45H 56N 4O 9 796.4 9.2 0.022678303 Salvianolic acid L 6.196289 7.499794 7.417464 7.440898 7.584832 7.481138 7.632586 7.423805 7.375197 7.40186 5.57326 7.585612 7.508903 7.434402 INCHIKEY:CLZDRNKNWXDFQT-UHFFFAOYNA-N C 36H 30O 16 718.2 14.68 8.89E-12 Myricetin 3-(4''-galloylrhamnoside) 7.052706 7.479382 7.705344 6.146035 6.640403 7.385835 7.202897 5.598636 7.466793 6.170688 6.081815 5.038002 6.025805 7.507162 7.477703 7.693552 6.600185 INCHIKEY:SOXQRBCUPOQXQV-SMFRJKGVSA-N C 28H 24O 16 616.1 6.32 2.56E-04 (E)-4-Isothiocyanato-1-(methylthio)-1-butene_RT1 8.909389 8.456951 INCHIKEY:RYSPJKHYSHFYEB-HYXAFXHYSA-N C 6H 9NS 2 159 10.65 0.5287993 PI(15:1(9Z)/0:0) 7.74792 7.610012 INCHIKEY:DLFXHPMRXIYGJD-ZRUZAISPSA-N C 24H 45O 12P 556.3 9.92 0.5522388 Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine_RT2 5.873592 8.947731 8.993777 8.980901 8.97299 8.931612 8.946767 8.945135 8.973373 8.948924 8.944413 8.942183 8.905352 INCHIKEY:FVPPILNIVWRBNY-UHFFFAOYNA-N C 9H 19NS 2 205.1 19.12 0 Methylsuccinic acid_RT1 7.775877 7.422663 7.665343 6.871815 6.179003 5.990404 6.423997 7.171854 7.213738 5.54439 4.902769 7.50423 6.569101 7.365547 6.001434 6.11481 5.36558 7.432278 7.624008 7.433241 6.413356 7.146615 7.147794 INCHIKEY:WXUAQHNMJWJLTG-UHFFFAOYSA-N C 5H 8O 4 132 1.03 7.19E-06 4-Methylbenzotriazole 9.541673 9.70576 9.529598 9.809697 9.801681 9.815926 9.444676 9.308822 9.628264 9.80301 9.768373 9.704428 9.656277 9.558826 9.667612 9.814151 9.779496 9.778568 9.672362 9.633282 9.573159 9.865366 9.814619 9.774337 INCHIKEY:CMGDVUCDZOBDNL-UHFFFAOYSA-N C 7H 7N 3 133.1 19.36 2.13E-04 2,3-Quinoxalinedione, 1,4-dihydro-6,7-dinitro- 6.358794 6.824488 7.728026 7.845597 7.716902 7.767233 7.584584 7.747304 6.709889 5.288772 INCHIKEY:RWVIMCIPOAXUDG-UHFFFAOYSA-N C 8H 4N 4O 6 252 1.13 9.95E-07 3-(3-Methylbutylidene)-1(3H)-isobenzofuranone_RT1 8.486617 8.538221 8.553496 8.614105 8.448275 INCHIKEY:LLCYNDRFWDIIQS-WQLSENKSSA-N C 13H 14O 2 202.1 19.6 0.44308928 NCGC00385042-01!3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxycarbonylpentanedioic acid 8.308601 7.489003 7.218672 7.214665 7.112971 6.855702 6.885725 8.04493 6.680752 8.540462 7.699059 7.646083 INCHIKEY:WOCSYFBKPNKGJB-QPJJXVBHSA-N C 16H 16O 10 368.1 2.12 1.86E-04 (25R)-1beta,3alpha,7alpha-trihydroxy-5beta-cholestan-27-oyl taurine 7.88015 7.802637 8.087358 7.992246 7.53924 7.724442 7.847804 8.059365 7.954728 6.162934 6.017791 8.148706 8.113881 8.22273 INCHIKEY:GEKBRICZVLQPMG-MXORRIPSSA-N C 29H 51NO 7S 557.3 12.37 6.66E-15 Hovenitin I_RT2 9.413782 9.29988 9.229671 9.197385 8.950562 9.119369 9.65092 9.586665 9.517899 INCHIKEY:MIEZPHMCERQLMT-UHFFFAOYNA-N C 16H 14O 8 334.1 2.2 1.18E-06 Isoderricin A_RT2 9.104371 INCHIKEY:VQBWFYNSXWMURP-UHFFFAOYSA-N C 21H 22O 3 322.2 14.26 0.46627465 Naftifine_RT4 8.74227 8.971572 8.747174 INCHIKEY:OZGNYLLQHRPOBR-DHZHZOJOSA-N C 21H 21N 287.2 19.15 0.6381007 Ethyladipic acid_RT3 8.926597 9.345696 9.361863 8.254525 8.354012 8.765394 9.355873 9.316886 9.01243 8.591259 8.918182 9.357675 9.340564 8.892483 9.012179 8.917116 9.390241 9.343904 INCHIKEY:FANBESOFXBDQSH-UHFFFAOYSA-N C 8H 14O 4 174.1 19.94 0.8359841 1'-Acetoxyeugenol acetate 6.682796 6.491453 7.313354 7.451304 6.879022 5.163591 7.204357 6.991961 7.000117 6.998985 6.387501 6.193954 INCHIKEY:NKRBAUXTIWONOV-UHFFFAOYNA-N C 14H 16O 5 264.1 8.11 9.69E-07 N-Stearoyltaurine_RT8 8.403242 8.122296 8.400781 8.028065 8.155383 6.586159 8.024271 8.295644 INCHIKEY:LMIJIHJZVURGQK-UHFFFAOYSA-N C 20H 41NO 4S 391.3 24.4 0.37711662 Isovalerylglutamic acid_RT5 8.711225 8.683841 INCHIKEY:HCVIJONZMYVLAW-ZETCQYMHSA-N C 10H 17NO 5 231.1 19.42 0.5584353 2,4-Diamino-6,7-dimethoxyquinazoline_RT1 8.724702 8.717938 8.740895 8.663516 INCHIKEY:ZCIPYVXKMWNKLZ-UHFFFAOYSA-N C 10H 12N 4O 2 220.1 18.74 0.19119829 DOXYCYCLINE 7.584735 6.998553 7.30772 7.725357 7.47421 8.45976 7.461739 6.911126 7.123015 7.246133 7.161733 7.264977 5.85734 6.006612 7.383293 6.688755 6.720387 7.268752 7.546578 7.697008 7.368226 7.577097 7.521312 INCHIKEY:YDUGFTMNXJLIFF-UHFFFAOYSA-N C 22H 24N 2O 8 444.2 1.01 0.04662206 26,26,26,27,27,27-hexafluoro-1alpha,24-dihydroxyvitamin D3 / 26,26,26,27,27,27-hexafluoro-1alpha,24-dihydroxycholecalciferol_RT1 7.000127 7.088218 6.992329 7.893394 6.433431 6.771986 6.88047 7.046804 8.323926 6.84067 8.171813 6.667046 7.29334 7.317731 8.305892 INCHIKEY:ZYXIQECYCPWNAB-USUCBHPASA-N C 27H 38F 6O 3 524.3 8.4 0.6896666 Naftifine_RT2 8.642375 8.593896 8.94328 9.002253 8.796415 8.665308 8.647987 9.021345 8.661633 8.71747 8.952761 9.000585 8.817002 8.843959 8.924457 8.816089 8.816153 INCHIKEY:OZGNYLLQHRPOBR-DHZHZOJOSA-N C 21H 21N 287.2 14.49 0.8106917 Pro-Phe_RT4 7.803785 7.885705 7.845634 7.723824 7.766189 7.735079 INCHIKEY:IWIANZLCJVYEFX-RYUDHWBXSA-N C 14H 18N 2O 3 262.1 15.8 0.20862828 Onchidal 6.726258 6.950028 6.09971 6.934186 7.149917 7.158942 6.783944 6.147988 6.162969 7.341789 7.154785 7.150632 6.898319 6.514789 6.616733 7.059676 7.00256 7.348854 6.008959 6.606923 7.136013 7.009423 7.087567 6.835605 INCHIKEY:BEKQPDFPPJFVJP-IOHUWZPGSA-N C 17H 24O 3 276.2 14.68 0.029613063 Barium sulfate_RT2 7.665883 7.942731 8.109739 8.01916 8.296175 6.300743 7.732014 6.851892 7.284293 7.433601 6.969716 5.670379 7.47672 5.417773 7.180201 8.047289 7.973207 8.350788 8.460177 8.147673 INCHIKEY:TZCXTZWJZNENPQ-UHFFFAOYSA-L BaO 4S 233.9 2.18 0.30536464 6-Oxa-3,9-dithiaundecane-1,11-diol_RT1 7.867839 7.582488 7.69456 6.677529 6.555872 7.222302 7.638371 7.664583 7.599122 6.706218 7.417974 5.832202 7.628175 7.789037 7.55728 6.467109 7.096477 7.152692 INCHIKEY:SYLONGMLAHNVOC-UHFFFAOYSA-N C 8H 18O 3S 2 226.1 1.02 5.38E-07 Substance P (9-11)_RT3 9.322319 9.478312 9.624487 INCHIKEY:RLXSTJVYBMNHEP-UHFFFAOYSA-N C 13H 26N 4O 3S 318.2 17.32 0.63963926 2-Methyl-1,7-dioxaspiro[5.6]dodecane 7.371644 7.418856 7.32931 7.449337 8.164062 7.656248 7.389407 7.41827 7.423613 8.176867 7.564067 8.067133 7.332529 6.892735 7.50776 8.136992 8.054632 8.183372 7.349088 7.388873 7.493712 7.441031 7.420381 7.411633 INCHIKEY:WLQFFPNTGKKCAI-UHFFFAOYSA-N C 11H 20O 2 184.1 10.65 8.32E-04 Meticillin 6.35 7.544626 6.763369 7.241161 7.2967 6.879658 7.028819 7.098411 6.955097 7.877234 7.894618 7.759192 INCHIKEY:RJQXTJLFIWVMTO-TYNCELHUSA-N C 17H 20N 2O 6S 380.1 2.13 1.21E-07 Dimercaprol_RT1 8.399064 INCHIKEY:WQABCVAJNWAXTE-UHFFFAOYSA-N C 3H 8OS 2 124 10.48 0.46627465 PA 32:10 7.195489 6.449279 7.120066 7.761917 7.862423 7.738719 6.602241 7.770626 6.363188 6.890563 7.428869 7.824827 INCHIKEY:HOSKUVKVBYMDPG-GTVIMTKWNA-N C 35H 49O 8P 628.3 9.2 0.03039588 Amyl 2-furoate_RT4 8.955897 8.730068 9.088234 9.131534 8.974698 8.866385 8.861626 9.132207 9.117744 9.089076 8.784346 8.902473 9.195124 9.14382 INCHIKEY:BGJZMKPSRLHMME-UHFFFAOYSA-N C 10H 14O 3 182.1 20.23 0.033537507 MLS001141333-01!2-(7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)-N-phenylacetamide_RT2 9.243804 INCHIKEY:NZKAQZURXRPUQX-UHFFFAOYSA-N C 21H 24N 2O 3 352.2 19.38 0.46627465 4-Trifluoromethylphenol_RT2 5.759251 8.58987 8.749196 8.329728 6.057326 5.594963 8.424851 8.413241 8.232397 6.731766 8.256588 8.441601 8.12986 7.834252 7.872533 9.059608 8.792251 8.7946 INCHIKEY:BAYGVMXZJBFEMB-UHFFFAOYSA-N C 7H 5F 3O 162 2.27 4.37E-06 Viscutin 1 7.312763 7.4889 7.739539 7.117297 6.708246 6.610381 8.188006 8.208359 8.02851 6.85308 6.320487 5.7338 8.275406 8.127868 8.348929 5.488738 6.849688 7.502135 7.588896 7.489845 7.379857 INCHIKEY:TXPZFODNQVHXLF-RLFCAORJSA-N C 27H 26O 11 526.1 1.2 3.22E-06 2S-Amino-4-phosphonobutyric acid 6.613994 7.315072 7.251051 7.184696 7.805694 7.816932 6.347478 7.241602 6.872574 7.972897 8.12961 8.039919 5.736183 7.897814 8.133496 8.18269 5.783329 6.813503 6.763716 8.164083 8.118876 7.97378 INCHIKEY:DDOQBQRIEWHWBT-VKHMYHEASA-N C 4H 10NO 5P 183 1.34 3.43E-07 NCGC00380318-01![(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 9-methyldecanoate 7.954474 7.947021 7.816483 7.9625 7.960751 7.927401 INCHIKEY:VTEOBBGFBSSFNH-HIUXYCDVSA-N C 23H 42O 12 510.3 8.9 0.1466627 Verimol J_RT3 8.76032 8.92682 9.079338 8.952289 8.951448 8.948847 9.082994 9.006095 INCHIKEY:JHAZVELQNMEUTR-UHFFFAOYNA-N C 10H 14O 3 182.1 18.99 0.067801096 S-Acetyldihydrolipoamide_RT1 7.093471 7.144659 7.187517 6.935139 7.083982 7.102666 7.343071 7.142344 7.295136 7.032139 6.94571 7.255723 INCHIKEY:ARGXEXVCHMNAQU-UHFFFAOYSA-N C 10H 19NO 2S 2 249.1 8.3 8.82E-09 3-Hydroxy-4-aminopyridine_RT3 9.646146 9.172618 9.252105 9.421968 INCHIKEY:DBDKLFOUWUHPDW-UHFFFAOYSA-N C 5H 6N 2O 110 14.57 0.3131354 (±)-Clausenamide 8.629298 8.394756 8.412167 7.794296 7.47754 6.99018 8.447356 8.383369 8.435605 6.505015 6.076147 6.546691 8.470752 8.40498 8.477181 7.237892 6.959573 5.987492 8.580276 8.470473 8.340431 7.726236 8.022313 8.03709 INCHIKEY:WGYGSZOQGYRGIP-UHFFFAOYNA-N C 18H 19NO 3 297.1 1.02 2.54E-07 Diethyl L-malate_RT2 9.385445 INCHIKEY:VKNUORWMCINMRB-UHFFFAOYNA-N C 8H 14O 5 190.1 12.26 0.46627465 2,2-Dihydroperoxypropane 8.961727 8.991165 8.822207 9.316127 9.337768 9.344419 8.444098 8.460758 8.739619 9.344558 9.31137 9.269659 8.937469 8.57821 8.9177 9.333964 9.339465 9.324995 8.788968 8.875902 8.803579 9.356678 9.341823 9.280465 INCHIKEY:XJHMOGCOFPLTNG-UHFFFAOYSA-N C 3H 8O 4 108 19.99 7.07E-08 2-Amino-3,4-dimethylimidazo[4,5-f]quinoline_RT2 8.004268 8.219168 7.35722 8.320074 8.388411 8.469124 8.309078 7.928822 7.751019 8.587675 8.462426 8.607304 8.227327 5.824384 7.701007 8.675939 8.531795 8.564928 8.086577 8.215892 8.359455 8.292796 8.014562 8.126724 INCHIKEY:GMGWMIJIGUYNAY-UHFFFAOYSA-N C 12H 12N 4 212.1 19.3 0.07336317 Lisetin_RT2 8.769214 8.710282 8.729813 8.039045 7.909942 7.504677 9.277815 9.189066 9.034035 7.584551 6.398935 6.423246 9.180233 9.075334 9.196163 8.211987 8.537555 7.202739 8.90411 8.818274 8.859664 8.157533 8.665552 8.633047 INCHIKEY:KOHGMAFQELVQRG-UHFFFAOYSA-N C 21H 18O 7 382.1 1.24 1.03E-05 Methylthiomethyl 2-methylbutanethiolate_RT3 8.713715 8.809747 8.772758 8.788366 8.762521 8.787885 8.753436 8.687839 8.735924 8.667655 INCHIKEY:AYTNIMHIGAUCEN-UHFFFAOYNA-N C 7H 14OS 2 178 19.86 1.27E-05 2-Nitroaniline_RT7 9.05722 9.052644 9.057056 8.976215 INCHIKEY:DPJCXCZTLWNFOH-UHFFFAOYSA-N C 6H 6N 2O 2 138 20.49 0.27951598 5-hexynoic acid_RT4 8.09065 8.187496 8.086 8.418536 8.426839 8.594013 8.344152 5.915548 7.997371 8.696301 8.533425 8.728852 8.122975 8.281298 8.848465 8.70416 8.755293 8.09472 8.277402 8.421548 8.530872 8.407482 8.376052 INCHIKEY:VPFMEXRVUOPYRG-UHFFFAOYSA-N C 6H 8O 2 112.1 19.74 0.17383888 5'-Hydroxypiroxicam 8.162276 INCHIKEY:CCKOORANQAQKKV-UHFFFAOYSA-N C 15H 13N 3O 5S 347.1 1.19 0.46627465 Cluster of 2,6-Dimethoxy-4-methylphenol_RT1 9.171133 9.337629 8.701828 8.607236 9.029379 9.427876 9.26556 INCHIKEY:ZFBNNSOJNZBLLS-UHFFFAOYSA-N C 9H 12O 3 168.1 19.33 0.45739868 (5E,10E)-19-fluoro-1alpha-hydroxyvitamin-D3 / (5E,10E)-19-fluoro-1alpha-hydroxycholecalciferol 7.867852 7.852765 7.99648 8.14302 8.154738 8.085483 7.755781 7.522198 7.855749 8.185618 8.119241 8.108641 7.847886 7.826413 7.91962 8.196398 8.143052 7.828462 7.853318 8.006763 7.906818 8.129478 8.08485 8.100217 INCHIKEY:SDBKJGWYBRQPAF-GIYOTKTESA-N C 27H 43FO 2 418.3 17.76 0.001058443 Allixin_RT2 8.463296 8.561485 8.285404 8.742302 8.437581 8.466304 8.550406 8.339076 8.525565 8.937433 8.803455 8.857306 8.526546 8.553872 8.593094 INCHIKEY:OHRPDNHRQKOLGN-UHFFFAOYSA-N C 12H 18O 4 226.1 18.96 0.027466372 Isonicotinylglycine_RT1 7.019193 8.046538 7.780282 8.31179 8.585866 8.467614 8.671723 8.575599 8.719516 7.075397 7.861307 7.958825 INCHIKEY:HKCLSDCBERVTCT-UHFFFAOYSA-N C 8H 8N 2O 3 180.1 1.08 1.04E-05 4-Hydroxy-7-methylcoumarin_RT2 8.202646 8.409884 8.731766 8.781069 8.825823 8.502708 5.64087 8.892715 8.793457 8.929291 7.662211 8.408689 8.963062 9.025537 8.341853 8.371721 8.461835 8.694795 8.71128 INCHIKEY:MHZZDYJKWIQMFN-UHFFFAOYSA-N C 10H 8O 3 176 10.22 0.4678747 S-(Hydroxymethyl)glutathione_RT1 6.266502 5.709961 8.286754 8.320059 7.962483 7.324933 7.517025 7.332478 6.553133 6.050007 6.700476 6.053404 7.774163 8.382 8.308456 INCHIKEY:PIUSLWSYOYFRFR-BQBZGAKWSA-N C 11H 19N 3O 7S 337.1 1.03 4.42E-08 Cepharanthine 8.787244 8.040416 8.948849 8.917435 9.080902 9.139381 9.192883 9.357946 9.122251 9.017175 9.008169 INCHIKEY:YVPXVXANRNDGTA-FQLXRVMXSA-N C 37H 38N 2O 6 606.3 19.64 1.68E-07 Demexiptiline_RT1 7.822344 7.156593 7.782711 8.514396 9.435299 5.98751 5.569729 INCHIKEY:SEDQWOMFMIJKCU-UHFFFAOYSA-N C 18H 18N 2O 278.1 18.98 0.14223497 N-(2,5-Dihydroxyphenyl)pyridinium(1+)_RT2 9.150567 INCHIKEY:BYQQTWROSPBRIU-UHFFFAOYSA-O C 11H 10NO 2 188.1 14.85 0.46627465 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol_RT2 9.097928 INCHIKEY:PHLKBLKTWMSFGF-UHFFFAOYNA-N C 8H 18OS 2 194.1 12.26 0.46627465 hydroxyl diethyl succinate_RT5 8.923388 8.949123 9.374149 7.495617 7.95078 8.734642 9.060545 8.69728 8.931048 8.816294 9.03044 8.887221 INCHIKEY:VKNUORWMCINMRB-UHFFFAOYSA-N C 8H 14O 5 190.1 16.16 0.008387781 Codeine 7.602704 7.649284 7.663604 5.339144 7.794037 7.668734 7.64625 7.716269 7.885954 7.729109 7.678962 7.596843 7.662828 5.926584 INCHIKEY:OROGSEYTTFOCAN-DNJOTXNNSA-N C 18H 21NO 3 299.2 9.9 2.99E-13 Soyasaponin aa 7.334912 5.431851 7.768425 7.523225 7.688291 7.185575 7.894397 6.792312 6.029579 6.22183 7.742083 7.800517 INCHIKEY:AKVKZWDTBCHBPM-UHFFFAOYNA-N C 53H 82O 21 1,054.50 9.22 1.21E-04 7-keto-n-caprylic acid_RT2 7.832394 INCHIKEY:OSAHCBHKCKPJGI-UHFFFAOYSA-N C 8H 14O 3 158.1 21.99 0.46627465 1-Propenyl propyl sulfide 7.291384 6.100228 6.988294 6.719578 5.586552 5.833486 6.438909 6.134333 7.561007 7.418521 7.113311 6.836615 6.694232 7.178642 7.000111 5.585567 5.840663 INCHIKEY:RKVNNVDQIVWRNA-HWKANZROSA-N C 6H 12S 116.1 1.02 0.10576494