metabolite_name MCLU-1 MCLU-2 MCLU-3 MCLZ-1 MCLZ-2 MCLZ-3 MCRU-1 MCRU-2 MCRU-3 MCRZ-1 MCRZ-2 MCRZ-3 MTLU-1 MTLU-2 MTLU-3 MTLZ-1 MTLZ-2 MTLZ-3 MTRU-1 MTRU-2 MTRU-3 MTRZ-1 MTRZ-2 MTRZ-3 metabolite_name Accession Number Molecular Formula Molecular Weight rtimes (min) ANOVA (Log Precursor Intensity) Comparison Level: Sample Biological Replicate Level: MS Sample Factors Factor:control leaf Umsila Factor:control leaf Umsila Factor:control leaf Umsila Factor:control leaf Zabad Factor:control leaf Zabad Factor:control leaf Zabad Factor:Control root Umsila Factor:Control root Umsila Factor:Control root Umsila Factor:Control root Zabad Factor:Control root Zabad Factor:Control root Zabad Factor:Treated leaf Umsila Factor:Treated leaf Umsila Factor:Treated leaf Umsila Factor:Treated leaf Zabad Factor:Treated leaf Zabad Factor:Treated leaf Zabad Factor:Treated root Umsila Factor:Treated root Umsila Factor:Treated root Umsila Factor:Treated root Zabad Factor:Treated root Zabad Factor:Treated root Zabad NCGC00385218-01!7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one_RT3 9.290367 NCGC00385218-01!7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one_RT3 INCHIKEY:FLSOTPIEFVBPBU-LDBVRRDLSA-N C 23H 24O 12 492.1 3.73 0.34 L-Asparagine_RT6 9.313254 8.355872 9.138 L-Asparagine_RT6 CASNO:70-47-3 C 4H 8N 2O 3 132.1 13.9 0.4 Catechin_RT4 9.484141 9.335777 9.1283 8.921002 Catechin_RT4 HMDB:HMDB02780 C 15H 14O 6 290.1 9.29 0.55 Melibiose_RT4 8.468819 9.321349 9.57601 8.035505 9.358369 7.988886 8.803064 Melibiose_RT4 CASNO:585-99-9 C 12H 22O 11 342.1 10.79 0.91 Procyanidin C1_RT2 5.527234 7.166141 6.652622 7.111651 5.796775 9.607868 10.07878 7.784315 5.773099 Procyanidin C1_RT2 CASNO:37064-30-5 C 45H 38O 18 866.2 12.5 0.58 Procyanidin C1_RT3 10.13326 8.109388 8.029412 8.347141 7.935363 6.543097 5.533463 6.02295 9.793952 Procyanidin C1_RT3 CASNO:37064-30-5 C 45H 38O 18 866.2 12.76 0.58 4-O-.beta.-Galactopyranosyl-D-mannopyranose_RT5 9.193115 9.430128 9.024915 8.533011 8.860555 9.422203 9.114012 8.608837 8.323923 4-O-.beta.-Galactopyranosyl-D-mannopyranose_RT5 CASNO:20869-27-6 C 12H 22O 11 342.1 11.15 0.01 3.alpha.,6.alpha.-Mannotriose_RT1 9.553555 8.389762 8.326341 9.429978 8.658566 8.996304 8.235822 8.141644 9.007378 8.842856 8.724105 3.alpha.,6.alpha.-Mannotriose_RT1 CASNO:121123-33-9 C 18H 32O 16 504.2 10.23 0.15 NCGC00178013-03!7-[(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]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one_RT1 8.197124 8.598799 8.216793 8.792262 8.413989 8.475311 8.279328 8.360728 7.952024 8.708397 9.244548 NCGC00178013-03!7-[(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]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one_RT1 INCHIKEY:RPMNUQRUHXIGHK-PYXJVEIZSA-N C 27H 30O 14 578.2 7.45 0.12 Val-Gln_RT3 8.133833 8.408573 8.271297 8.03522 8.373345 8.792068 8.354707 8.641208 8.565006 8.235108 8.504521 8.444991 Val-Gln_RT3 INCHIKEY:XXDVDTMEVBYRPK-UHFFFAOYSA-N C 10H 19N 3O 4 245.1 8.53 0.67 Cluster of Cynaroside_RT4 9.59723 9.195516 9.966274 9.466486 9.514846 9.564089 9.570453 9.580976 9.136073 9.053301 9.462958 8.117113 Cluster of Cynaroside_RT4 INCHIKEY:PEFNSGRTCBGNAN-QNDFHXLGSA-N C 21H 20O 11 448.1 9.74 0 Cynaroside_RT4 9.59723 9.195516 9.966274 9.466486 9.514846 9.564089 9.570453 9.580976 9.136073 9.053301 9.462958 8.117113 Cynaroside_RT4 INCHIKEY:PEFNSGRTCBGNAN-QNDFHXLGSA-N C 21H 20O 11 448.1 9.74 0 Orientin_RT1 9.318413 9.184063 9.85212 9.466486 9.507831 9.564089 9.484315 9.580976 8.9517 9.053301 9.251098 8.117113 Orientin_RT1 INCHIKEY:PLAPMLGJVGLZOV-YJQKKJGLSA-N C 21H 20O 11 448.1 9.79 0 Xanthurenic acid 8.173777 8.19507 8.224455 7.948207 8.008569 8.257566 8.234689 8.193376 8.388412 7.291351 7.419127 7.885624 Xanthurenic acid CASNO:59-00-7 C 10H 7NO 4 205 8.06 0 2-Phenylacetamide_RT1 7.03987 7.019017 6.257374 6.430206 6.354071 6.156397 5.759367 5.631995 6.368769 5.527989 9.264938 7.365139 2-Phenylacetamide_RT1 CASNO:103-81-1 C 8H 9NO 135.1 1.36 0.42 NCGC00385218-01!7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one_RT5 8.291234 8.26313 8.420168 8.593722 8.91791 8.818913 8.24847 8.53505 7.374668 8.47343 8.924914 8.543186 NCGC00385218-01!7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one_RT5 INCHIKEY:FLSOTPIEFVBPBU-LDBVRRDLSA-N C 23H 24O 12 492.1 7.29 0 NCGC00180490-02!5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one_RT1 9.257219 7.281458 8.941221 8.897429 9.701352 9.850307 9.60783 8.403982 8.397812 8.48914 8.709125 9.03406 NCGC00180490-02!5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one_RT1 INCHIKEY:RTATXGUCZHCSNG-UHFFFAOYSA-N C 27H 30O 15 594.2 8.76 0.01 Glucosan_RT15 8.971055 8.913591 9.464424 8.980879 9.09164 8.74525 9.204423 8.879484 8.873484 9.568069 8.645823 8.482439 9.197933 9.040767 Glucosan_RT15 INCHIKEY:TWNIBLMWSKIRAT-VFUOTHLCSA-N C 6H 10O 5 162.1 9.45 0.02 Picolinic acid_RT2 7.66188 7.60486 7.366079 8.360994 8.064182 8.008402 5.623461 7.4163 7.403067 7.621012 7.825016 7.975193 8.066704 5.893193 Picolinic acid_RT2 CASNO:98-98-6 C 6H 5NO 2 123 2.68 0 Picolinic acid_RT4 7.140934 7.469364 7.5033 7.272319 6.148937 6.589231 6.77591 6.799718 7.55357 6.100596 7.694691 8.064946 7.134301 6.894604 Picolinic acid_RT4 CASNO:98-98-6 C 6H 5NO 2 123 7.33 0.03 Quercetin 4'-glucoside_RT2 9.3411 9.296582 9.020012 9.259313 9.131522 9.224453 8.34784 8.292611 8.338658 8.692784 8.335474 8.264569 7.952482 5.803286 Quercetin 4'-glucoside_RT2 HMDB:HMDB37932 C 21H 20O 12 464.1 9.13 0 Tyr-Leu 7.254675 7.072244 7.209057 6.931271 6.985408 7.214714 7.326304 7.330982 7.114021 7.50663 6.915738 7.420237 7.687322 7.495561 7.732063 Tyr-Leu INCHIKEY:AUEJLPRZGVVDNU-UHFFFAOYSA-N C 15H 22N 2O 4 294.2 7.28 0.02 Isokaempferide_RT3 9.052072 8.447375 7.215854 6.293082 6.898257 6.684821 6.579021 6.973208 8.303404 8.447559 8.919714 8.25219 9.004667 7.932558 7.49561 Isokaempferide_RT3 INCHIKEY:VJJZJBUCDWKPLC-UHFFFAOYSA-N C 16H 12O 6 300.1 7.63 0.1 Arginine_RT1 9.750929 10.13554 9.67978 10.00338 10.40531 9.236343 10.18006 10.64275 9.223925 9.575028 9.56279 10.13784 10.28219 10.14304 10.32063 10.47077 Arginine_RT1 INCHIKEY:ODKSFYDXXFIFQN-BYPYZUCNSA-N C 6H 14N 4O 2 174.1 14.64 0.67 Cordycepin_RT3 8.033814 7.616567 8.240021 8.217278 7.783899 8.115766 7.886878 9.218463 7.289996 8.793521 8.381121 8.312272 7.951858 8.872408 7.988358 7.939453 Cordycepin_RT3 CASNO:73-03-0 C 10H 13N 5O 3 251.1 9.94 0.74 Procyanidin B2_RT7 9.018768 8.899982 8.861309 9.361108 9.086074 8.906558 9.021167 9.21998 8.749629 8.457797 8.304356 8.487199 8.274216 8.15921 7.629374 7.173665 Procyanidin B2_RT7 CASNO:15514-06-4 C 30H 26O 12 578.1 21.44 0 Procyanidin C1_RT5 8.776021 8.909429 7.398911 7.119094 7.209547 7.606718 7.348155 6.825315 5.6436 5.375525 5.555593 9.172858 8.609697 7.479081 7.263939 6.814741 Procyanidin C1_RT5 CASNO:37064-30-5 C 45H 38O 18 866.2 21.37 0.53 Val-Gly_RT2 8.035174 8.04061 7.847595 8.329605 8.160446 8.236128 7.530813 6.988868 8.182659 7.741325 8.483604 8.77527 8.246243 7.795562 7.80233 7.634019 5.299178 Val-Gly_RT2 CASNO:686-43-1 C 7H 14N 2O 3 174.1 7.84 0 Isoquercitrin_RT3 8.729264 8.69586 8.55986 9.004294 8.471557 8.714126 9.671613 8.373313 8.829 8.551903 8.622347 9.063115 8.450527 8.893155 8.428305 8.125321 9.582304 Isoquercitrin_RT3 HMDB:HMDB37362 C 21H 20O 12 464.1 9.35 0.51 NCGC00385218-01!7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one_RT2 8.790812 8.781071 9.61974 8.982483 9.181656 9.392001 6.687401 6.181522 9.879296 9.218522 9.49009 9.925318 9.972391 6.695838 6.13095 5.462276 6.982213 NCGC00385218-01!7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one_RT2 INCHIKEY:FLSOTPIEFVBPBU-LDBVRRDLSA-N C 23H 24O 12 492.1 3.21 0.02 Diosmin_RT2 8.873701 8.954659 9.199639 9.262376 9.494389 9.526492 9.256826 9.203992 8.567836 8.970394 9.31656 9.198336 8.083269 7.36874 7.624191 7.729947 8.033525 7.945153 Diosmin_RT2 CASNO:520-27-4 C 28H 32O 15 608.2 7.44 0 Cluster of Isokaempferide_RT6 6.293499 7.152266 7.06583 6.614769 6.857678 8.965513 10.40502 10.43756 10.41471 10.79848 7.36678 7.086646 6.645363 7.990724 8.148629 7.95431 10.81431 7.854956 Cluster of Isokaempferide_RT6 INCHIKEY:VJJZJBUCDWKPLC-UHFFFAOYSA-N C 16H 12O 6 300.1 9.14 0 Isokaempferide_RT6 6.293499 7.152266 7.06583 6.614769 6.857678 8.965513 10.40502 10.43756 10.41471 10.79848 7.36678 7.086646 6.645363 7.990724 8.148629 7.95431 10.81431 7.854956 Isokaempferide_RT6 INCHIKEY:VJJZJBUCDWKPLC-UHFFFAOYSA-N C 16H 12O 6 300.1 9.14 0 beta-D-3-Ribofuranosyluric acid_RT5 7.152266 7.06583 6.614769 7.979478 7.885898 7.787764 7.571318 8.083658 7.36678 7.086646 6.645363 7.990724 8.148629 7.95431 beta-D-3-Ribofuranosyluric acid_RT5 HMDB:HMDB29920 C 10H 12N 4O 7 300.1 9.35 0 Pyroglutamic acid_RT5 9.690438 9.501937 9.71398 9.362644 9.518654 9.615035 9.486013 10.18361 10.14617 10.02788 9.553942 9.770165 9.750023 9.736537 9.714115 8.100904 9.944421 7.536387 Pyroglutamic acid_RT5 HMDB:HMDB00267 C 5H 7NO 3 129 9.93 0 NCGC00169650-03!5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one_RT1 9.511199 10.03119 8.859196 8.397349 8.830524 8.322663 8.920531 8.873139 9.699966 9.554343 9.770179 9.74477 8.240861 8.861485 8.551717 8.725093 8.991935 7.771768 NCGC00169650-03!5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one_RT1 INCHIKEY:OVMFOVNOXASTPA-UHFFFAOYSA-N C 26H 28O 14 564.1 8.89 0.95 Indole_RT1 6.162052 7.693081 7.475142 6.897442 8.317567 5.965313 7.077383 7.541019 7.742912 7.841382 8.034441 5.536815 8.157141 6.934462 6.29794 8.024946 7.280378 8.513667 6.441809 Indole_RT1 HMDB:HMDB00738 C 8H 7N 117.1 8.63 0.38 dihydroquercetin_RT2 9.137307 9.224426 8.386703 8.589146 9.274584 8.389915 7.101413 8.322568 7.624313 7.598451 7.58535 7.95949 8.30406 8.143847 9.191246 7.371803 8.333549 7.696996 7.477479 dihydroquercetin_RT2 INCHIKEY:CXQWRCVTCMQVQX-UHFFFAOYSA-N C 15H 12O 7 304.1 9.11 0.01 Arginine_RT2 9.670201 9.433519 8.238286 8.692842 9.520191 10.30694 10.24486 10.27029 8.951787 9.661497 10.74188 10.84616 10.63405 9.773486 9.645882 10.12295 8.983033 9.063173 8.685161 10.37717 Arginine_RT2 INCHIKEY:ODKSFYDXXFIFQN-BYPYZUCNSA-N C 6H 14N 4O 2 174.1 15.1 0.18 MLS002153992-01!Vidarabine5536-17-4_RT2 7.865511 7.357635 7.517855 7.838088 10.19238 7.620672 9.963832 7.341978 7.548844 7.251583 8.187121 7.75483 10.11879 10.18351 10.16876 10.03786 9.996309 10.48911 7.965563 7.492905 MLS002153992-01!Vidarabine5536-17-4_RT2 INCHIKEY:OIRDTQYFTABQOQ-KBNQYOMWSA-N C 10H 13N 5O 4 267.1 7.86 0.03 Ala-Val_RT6 7.80161 8.202574 8.195845 8.582455 8.72743 8.593423 8.424606 9.10558 8.63899 7.901133 8.309729 8.195168 9.687508 8.835108 8.63357 8.706468 8.482755 8.40845 9.137498 9.070554 8.692411 Ala-Val_RT6 INCHIKEY:LIWMQSWFLXEGMA-UHFFFAOYSA-N C 8H 16N 2O 3 188.1 9.25 0 Guanine_RT1 9.234659 9.130885 9.186839 8.831153 9.24831 9.397719 5.857311 6.990911 8.735229 8.461128 6.767022 9.053814 9.460729 7.617017 9.382435 9.852348 9.713953 7.56355 9.179338 8.859562 8.657576 Guanine_RT1 CASNO:73-40-5 C 5H 5N 5O 151 8.68 0.09 Cluster of Rhoifolin_RT3 10.08892 10.04133 10.40183 9.9784 9.991954 9.617587 8.55166 8.927791 9.051245 9.278717 9.128757 9.135221 9.77314 10.83364 9.493844 9.720689 8.943279 9.829969 8.730029 9.178009 8.838346 9.432517 9.110124 8.741274 Cluster of Rhoifolin_RT3 HMDB:HMDB38848 C 27H 30O 14 578.2 8.89 0 Rhoifolin_RT3 10.06226 10.04133 10.40183 9.222465 9.991954 9.511214 8.927791 8.85003 8.812093 9.128757 8.517882 9.784069 9.493844 9.682717 8.943279 9.829969 9.178009 8.266008 9.139644 8.182093 7.918419 Rhoifolin_RT3 HMDB:HMDB38848 C 27H 30O 14 578.2 8.89 0.09 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_RT4 8.86367 9.894636 8.954533 8.55166 8.620391 9.097281 9.015259 9.77314 10.23675 8.643505 8.730029 8.703029 9.123174 9.055581 8.670506 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_RT4 INCHIKEY:BGPMMCPSTAYIEL-UTKQBPCESA-N C 27H 30O 14 578.2 8.69 0.21 Procyanidin B2_RT3 10.83335 Procyanidin B2_RT3 CASNO:15514-06-4 C 30H 26O 12 578.1 8.6 0.34 L-Targinine_RT1 8.296588 8.848841 6.923434 7.315963 9.755886 9.640162 9.472863 9.448516 10.00537 7.982786 7.425389 7.690204 9.220624 9.452673 9.421308 9.463939 9.389453 9.003373 9.939691 9.891689 9.821568 L-Targinine_RT1 HMDB:HMDB29416 C 7H 16N 4O 2 188.1 13.9 0 Procyanidin B2_RT5 10.99811 10.86676 11.15394 10.90463 10.80598 10.83387 10.16821 9.906954 10.02501 9.779449 9.508954 8.634875 10.53293 10.3504 10.62069 10.40909 10.41849 10.36893 9.956939 9.116825 8.375531 Procyanidin B2_RT5 CASNO:15514-06-4 C 30H 26O 12 578.1 12.97 0 Pantothenic acid_RT4 8.667909 8.670223 8.705249 8.648985 8.83955 8.899364 8.877652 8.858942 8.725842 8.358281 8.740545 8.182352 8.950126 8.976289 9.046697 8.731192 8.49567 8.517946 8.806132 9.118659 9.199484 Pantothenic acid_RT4 CASNO:599-54-2 C 9H 17NO 5 219.1 7.93 0 Leu-Pro_RT5 8.98367 9.117743 8.851168 9.183135 9.006964 7.695904 8.897755 5.891354 5.987922 7.118718 5.854791 7.412882 8.920256 9.165746 9.274899 7.961072 7.074073 9.062683 8.565581 6.365281 6.403729 6.278278 Leu-Pro_RT5 INCHIKEY:VTJUNIYRYIAIHF-UHFFFAOYSA-N C 11H 20N 2O 3 228.1 7.15 0.01 Vitexin_RT1 8.7995 8.716961 9.151834 8.96477 8.764359 8.941907 8.777751 5.850695 8.421718 8.836507 7.623909 6.901011 8.935978 9.079606 9.558014 9.327688 8.997657 9.287104 6.680114 8.272793 7.502793 6.921628 Vitexin_RT1 INCHIKEY:SGEWCQFRYRRZDC-YJQKKJGLSA-N C 21H 20O 10 432.1 8.34 0.14 Dyphylline_RT3 9.161589 8.856272 9.360696 9.008862 9.124822 9.216434 8.871628 8.554991 8.664278 9.020494 9.081728 8.010511 8.620687 8.819949 8.796604 9.057861 8.696964 8.918418 8.764568 7.690487 8.959197 7.695071 Dyphylline_RT3 CASNO:479-18-5 C 10H 14N 4O 4 254.1 9.39 0 Flavokawin C_RT1 7.912353 7.517895 5.709788 6.259193 5.84967 6.692126 7.62643 7.193577 8.606567 6.971474 7.407731 8.210855 8.011955 7.891012 5.839311 6.469843 5.591608 7.681139 8.168004 7.285837 7.701672 6.922669 Flavokawin C_RT1 INCHIKEY:UXUFMIJZNYXWDX-VMPITWQZSA-N C 17H 16O 5 300.1 1.48 0.12 7-Hydroxychromanone_RT4 8.661746 8.027943 8.760112 7.997207 8.702108 9.193172 9.237698 9.093597 8.977934 9.563751 8.753155 8.697428 8.704288 9.112052 9.014037 9.134844 9.515993 8.985612 8.944237 9.621232 9.50412 9.209315 7-Hydroxychromanone_RT4 CASNO:5631-67-4 C 9H 8O 3 164 9.28 0 PC 33:2 6.381724 7.300089 6.464534 6.549052 7.567728 7.313788 7.866038 7.974375 8.113863 7.935542 7.520241 7.273866 7.080281 6.638817 6.811388 7.639406 6.427806 8.105091 8.280405 7.65097 7.510033 6.745168 7.09236 PC 33:2 INCHIKEY:FPUCJCDUKNHIBL-CQPPMEQANA-N C 41H 78NO 8P 743.5 1.15 0.1 CITRATE_RT7 9.660618 9.587381 9.923094 9.235562 9.579089 9.770063 9.468469 9.631402 9.515192 9.417823 9.274233 9.66622 10.09406 9.636305 9.667301 9.87974 10.00702 9.290179 9.955827 9.725011 9.205893 9.579981 9.383395 CITRATE_RT7 INCHIKEY:KRKNYBCHXYNGOX-UHFFFAOYSA-N C 6H 8O 7 192 11 0.04 Cluster of His-Ile_RT1 8.281125 8.103854 8.187934 8.027454 8.219652 8.404888 8.115138 7.856988 8.31801 8.186569 7.99069 7.912088 8.397737 8.194507 8.527403 8.851494 8.842613 8.4684 8.396015 8.454552 8.463417 8.282735 8.292896 Cluster of His-Ile_RT1 INCHIKEY:IDXZDKMBEXLFMB-UHFFFAOYSA-N C 12H 20N 4O 3 268.2 8.74 0.02 His-Ile_RT1 8.281125 8.103854 8.187934 8.027454 8.219652 8.404888 8.115138 7.856988 8.31801 8.186569 7.99069 7.912088 8.397737 8.194507 8.527403 8.851494 8.842613 8.4684 8.396015 8.454552 8.463417 8.282735 8.292896 His-Ile_RT1 INCHIKEY:IDXZDKMBEXLFMB-UHFFFAOYSA-N C 12H 20N 4O 3 268.2 8.74 0.02 5,8,11,14-Octadecatetraynoic acid 6.936237 6.645429 6.507439 7.009438 5.015277 7.181265 6.808344 7.390592 7.899784 7.839735 7.409019 7.110248 7.439932 7.397821 7.075632 7.152215 5,8,11,14-Octadecatetraynoic acid INCHIKEY:LSJMLQRUBMCWAQ-UHFFFAOYSA-N C 18H 20O 2 268.1 8.79 0 Catechin_RT6 7.732236 7.485468 7.561142 8.226308 7.918797 7.635915 8.079185 8.067258 8.109561 7.844306 7.600227 8.375005 8.797816 8.283216 8.241451 7.704588 7.297378 7.485005 7.830018 7.753055 7.531318 6.164271 6.744436 Catechin_RT6 HMDB:HMDB02780 C 15H 14O 6 290.1 21.45 0 Miscanthoside_RT3 9.61223 9.500135 9.394746 9.955073 9.834651 9.51415 9.716487 9.709762 9.051521 9.035574 8.860224 9.490294 9.251698 9.460426 9.79157 9.476914 9.472381 9.144593 9.748137 9.845179 8.401335 8.212638 8.031908 Miscanthoside_RT3 HMDB:HMDB29544 C 21H 22O 11 450.1 9.24 0 Isoferulic acid_RT6 8.401628 7.292688 7.344262 8.713881 8.483546 8.710588 7.632492 7.658434 7.376105 7.92138 7.259954 8.825742 7.061358 8.792907 7.89975 8.695494 8.48926 7.656971 7.760914 7.624484 7.706407 7.475244 8.694052 Isoferulic acid_RT6 HMDB:HMDB00955 C 10H 10O 4 194.1 7.41 0.37 cis-Aconitic acid_RT4 8.572528 8.375222 7.561232 8.577694 8.475931 8.573669 6.26153 7.383794 7.051744 6.811446 7.699383 7.666006 6.554105 7.243452 8.549766 8.640944 8.673199 8.948811 6.083739 7.255519 6.467385 6.942202 5.890262 cis-Aconitic acid_RT4 CASNO:585-84-2 C 6H 6O 6 174 10.85 0.06 D-FRUCTOSE 6-PHOSPHATE_RT3 8.280653 8.728785 8.280327 9.046553 8.677511 8.650509 8.79516 8.622787 8.82126 8.55654 8.48219 8.84408 9.043335 9.083763 9.245608 9.003793 8.911968 8.889172 8.965725 9.139373 8.91719 8.922795 8.729416 D-FRUCTOSE 6-PHOSPHATE_RT3 INCHIKEY:GSXOAOHZAIYLCY-UHFFFAOYSA-N C 6H 13O 9P 260 10.88 0.01 NCGC00180851-02!5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one_RT1 8.084749 8.115543 8.067776 8.098287 8.10316 8.258049 7.128206 5.535697 6.804451 7.318463 5.611898 6.643666 8.295465 8.155381 8.269035 8.100735 8.070795 8.107109 7.360111 7.133798 6.165633 6.282575 6.664558 NCGC00180851-02!5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one_RT1 INCHIKEY:UIDGLYUNOUKLBM-ZLADREHTSA-N C 28H 32O 16 624.2 8.25 0 Leu-Gln 8.421168 8.326442 8.213365 8.412145 8.498591 8.576715 8.214283 8.090079 8.248529 8.496895 8.065354 8.220356 8.445226 8.686054 8.476045 8.753194 8.898915 8.846422 8.496254 8.653979 8.576651 8.627782 8.085129 8.528404 Leu-Gln INCHIKEY:JYOAXOMPIXKMKK-UHFFFAOYSA-N C 11H 21N 3O 4 259.2 7.64 0.01 Valine_RT3 9.281527 9.427609 9.687128 9.245561 9.490193 9.597344 9.70227 9.836655 9.668304 9.673502 10.10168 9.688521 9.219212 9.868198 9.595404 9.870736 9.999897 9.99232 10.10568 9.770842 9.635601 10.22041 10.15812 10.11266 Valine_RT3 INCHIKEY:KZSNJWFQEVHDMF-BYPYZUCNSA-N C 5H 11NO 2 117.1 8.9 0 Adenine_RT1 10.08298 9.901444 10.10391 9.992095 10.03429 10.18918 10.01276 7.798584 9.88444 9.882986 7.642762 10.07318 9.694674 10.18065 9.675241 8.826963 9.17364 9.013955 8.601921 8.510994 8.621383 7.931694 7.737851 7.534855 Adenine_RT1 CASNO:73-24-5 C 5H 5N 5 135.1 7.13 0 Asp-Leu_RT3 8.996644 8.831145 8.798425 8.943753 8.99365 9.076997 8.381103 9.349516 8.31861 8.389202 8.037696 8.025368 8.316975 8.724579 8.525912 9.058026 9.072353 9.047338 8.88484 8.701021 9.368265 9.03336 8.679749 8.170231 Asp-Leu_RT3 INCHIKEY:ZVDPYSVOZFINEE-UHFFFAOYSA-N C 10H 18N 2O 5 246.1 9.57 0.01 D-ASPARTATE 9.05632 8.843914 9.127127 8.798912 8.918605 9.135324 9.280304 9.372961 9.355731 9.163828 9.291882 9.11477 9.310432 9.334963 9.215253 9.489566 9.445099 9.578907 9.079502 9.384883 9.050032 9.442381 9.39154 9.348832 D-ASPARTATE INCHIKEY:CKLJMWTZIZZHCS-UHFFFAOYSA-N C 4H 7NO 4 133 10.25 0.01 Gly-Ile_RT4 8.625919 8.676311 9.263737 8.793637 8.753819 8.818915 8.591387 8.046135 8.358083 8.507885 8.004663 8.040801 8.609279 8.983285 8.359053 8.494654 9.124309 9.038852 8.394971 8.701887 8.443813 8.374313 8.304009 8.267234 Gly-Ile_RT4 INCHIKEY:KGVHCTWYMPWEGN-UHFFFAOYSA-N C 8H 16N 2O 3 188.1 7.24 0.04 Cluster of Ile-Leu_RT1 7.753118 7.740595 8.527567 8.208635 7.723255 8.499217 8.143282 7.082788 8.501353 8.617117 7.356595 7.805228 7.830989 7.453091 7.960577 8.165009 8.709975 7.777787 7.361706 9.020832 7.384218 8.838509 7.848756 7.828099 Cluster of Ile-Leu_RT1 INCHIKEY:JWBXCSQZLLIOCI-UHFFFAOYSA-N C 12H 24N 2O 3 244.2 1.43 0.97 Ile-Leu_RT1 7.753118 7.740595 8.527567 8.208635 7.723255 8.499217 8.143282 7.082788 8.501353 8.617117 7.356595 7.805228 7.830989 7.453091 7.960577 8.165009 8.709975 7.777787 7.361706 9.020832 7.384218 8.838509 7.848756 7.828099 Ile-Leu_RT1 INCHIKEY:JWBXCSQZLLIOCI-UHFFFAOYSA-N C 12H 24N 2O 3 244.2 1.43 0.97 Panaxynol_RT1 8.500294 8.055267 8.4271 8.094892 8.458235 8.588622 7.689098 7.715682 7.814747 8.002023 8.656244 9.010449 8.798948 Panaxynol_RT1 HMDB:HMDB39588 C 17H 24O 244.2 1.42 0.99 Ile-Thr_RT2 8.12524 8.37362 8.39024 8.404105 8.536119 8.236087 8.160476 8.375526 8.103517 8.050539 8.275 8.074709 8.448297 9.111259 8.472721 8.443202 8.653354 9.212738 7.879455 8.588571 8.803569 8.464436 8.166412 8.36244 Ile-Thr_RT2 INCHIKEY:DRCKHKZYDLJYFQ-UHFFFAOYSA-N C 10H 20N 2O 4 232.1 7.14 0.2 Uridine_RT1 8.803663 8.700029 8.831764 8.941076 9.01647 8.935999 8.918698 8.602757 9.080392 8.972921 8.221634 8.514733 8.859714 9.286668 8.804387 9.064403 9.237856 9.009643 8.873068 8.656281 8.928939 8.800492 8.450707 8.499398 Uridine_RT1 CASNO:58-96-8 C 9H 12N 2O 6 244.1 7.36 0.1 Val-Ile_RT1 8.666003 8.333823 8.94514 8.660105 8.002512 9.0003 7.16477 7.134864 8.709359 8.757127 7.191684 7.688755 7.485353 9.230377 7.943496 8.466162 9.223379 9.254113 7.430716 9.286592 7.54934 7.703246 7.735235 7.601727 Val-Ile_RT1 CASNO:20556-14-3 C 11H 22N 2O 3 230.2 1.42 0.38 Catechin_RT3 10.82493 10.66985 10.74157 10.88606 10.62691 10.59167 10.2181 9.932809 10.18521 9.937593 9.649029 9.91853 10.67179 10.76853 10.65779 10.40213 10.35556 10.29225 10.45293 10.2117 9.767021 7.926276 7.799646 9.051138 Catechin_RT3 HMDB:HMDB02780 C 15H 14O 6 290.1 8.2 0 CPA(16:0/0:0) 7.863269 7.828361 8.044787 7.571645 7.946587 7.878618 7.483199 7.390083 7.431698 7.44764 6.866541 6.206289 7.63388 7.626732 8.098879 8.295638 7.846097 7.558429 7.912534 7.781191 7.516993 7.772792 7.590605 7.689814 CPA(16:0/0:0) HMDB:HMDB07003 C 19H 37O 6P 392.2 1.18 0 Tyrosine_RT1 8.988535 9.200173 9.320503 9.34071 9.460889 9.554713 9.742234 9.913205 9.747818 9.668056 10.22956 8.142499 8.893541 9.479638 9.355812 9.680953 9.704449 9.840799 10.11286 9.604752 9.481226 10.21988 10.05859 9.937619 Tyrosine_RT1 INCHIKEY:OUYCCCASQSFEME-QMMMGPOBSA-N C 9H 11NO 3 181.1 9.29 0.12 Guanosine_RT1 9.076539 8.848505 8.9575 9.142705 9.099024 9.003655 9.12884 8.928292 9.100322 9.204405 8.918454 9.18566 8.673562 8.99646 8.676302 8.775775 9.043217 8.938594 8.850728 8.860463 8.881688 9.364654 8.961217 9.134365 Guanosine_RT1 CASNO:118-00-3 C 10H 13N 5O 5 283.1 8.89 0.03 Citrulline_RT1 10.55589 10.28338 10.73236 10.71469 10.07988 10.42816 10.23223 10.14069 10.20343 9.473966 10.10922 9.960759 10.94591 10.96076 10.75575 9.929591 9.991155 10.38047 10.14943 10.33065 9.977221 9.662322 9.711559 9.561275 Citrulline_RT1 HMDB:HMDB00904 C 6H 13N 3O 3 175.1 10.28 0 Cytarabine_RT1 9.152488 9.034606 8.928113 8.944419 9.050809 9.173858 8.810625 8.508573 8.826676 8.611164 8.455814 8.68717 8.792477 9.144913 8.791339 9.095715 9.508197 9.428963 8.851336 8.940916 8.863523 8.825968 8.812172 8.718036 Cytarabine_RT1 CASNO:147-94-4 C 9H 13N 3O 5 243.1 8.5 0.02 Myoinositol_RT5 10.06766 10.37106 10.19858 10.16036 10.22905 10.2348 10.03821 9.906504 9.942875 9.941333 10.05532 9.888714 9.865046 10.12873 9.90957 10.07507 10.22529 10.0963 9.914116 9.73129 9.788577 10.04359 9.998824 10.04059 Myoinositol_RT5 HMDB:HMDB00211 C 6H 12O 6 180.1 10.63 0.07 D-Tryptophan_RT1 9.188047 9.603023 9.915549 9.871525 9.735381 9.723185 10.341 10.35038 10.16106 10.41331 10.80321 10.34991 9.755877 10.08017 9.900916 10.17228 10.26346 10.31676 10.64053 10.23864 10.10103 10.75182 10.52731 10.56635 D-Tryptophan_RT1 HMDB:HMDB13609 C 11H 12N 2O 2 204.1 8.64 0 L-Asparagine_RT3 10.07478 10.07766 10.168 10.20534 10.1875 10.47593 10.80062 10.70745 10.70402 10.742 11.24245 10.78866 10.63091 10.75881 10.43458 10.73803 10.94352 11.05646 10.70425 10.91208 10.55676 10.96055 10.79899 10.9505 L-Asparagine_RT3 CASNO:70-47-3 C 4H 8N 2O 3 132.1 10.16 0 L-Isoleucine_RT2 9.72528 9.63116 10.0093 9.586418 9.787091 9.943194 9.640584 9.817086 9.698943 9.687869 10.09797 9.553033 9.858438 10.37546 9.937745 10.04432 10.2125 10.19919 10.19245 9.951513 9.820027 10.20467 10.09004 10.0177 L-Isoleucine_RT2 CASNO:73-32-5 C 6H 13NO 2 131.1 8.32 0.05 nicotiflorin_RT3 10.71616 10.60522 10.33901 10.58378 10.3122 10.52115 9.357409 9.24542 9.21526 9.079895 9.240299 8.324292 10.15614 10.31416 10.48067 10.45587 10.45712 10.23003 8.969447 9.159546 8.654856 8.853249 9.029417 8.654776 nicotiflorin_RT3 INCHIKEY:RTATXGUCZHCSNG-QHWHWDPRSA-N C 27H 30O 15 594.2 9.57 0 GLUCOSAMINATE_RT2 8.904643 8.753016 8.734045 8.749207 9.103307 9.16798 8.73939 8.571344 8.651658 8.703741 8.913163 8.595341 8.527587 8.241289 8.576038 9.224179 9.137389 9.11928 8.683864 8.637007 8.630987 9.077077 8.952917 9.017164 GLUCOSAMINATE_RT2 INCHIKEY:UFYKDFXCZBTLOO-UHFFFAOYSA-N C 6H 13NO 6 195.1 10.68 0.02 Phenylalanine_RT1 9.563895 9.482476 10.17668 9.396101 9.535521 9.656445 9.29721 9.680376 9.312989 9.356 9.95432 9.112075 9.63299 10.34282 9.982142 9.674852 10.03955 9.971168 9.535989 9.887174 10.11849 9.574703 9.801509 9.548285 Phenylalanine_RT1 INCHIKEY:COLNVLDHVKWLRT-UHFFFAOYSA-N C 9H 11NO 2 165.1 7.92 0.14 Syringic acid_RT9 6.775806 7.483507 7.345036 7.605962 8.103247 7.835084 8.883243 9.099292 8.929269 8.881043 9.050322 8.852789 8.542268 8.48497 8.406167 8.340045 8.378961 8.461081 9.168242 9.13477 9.120626 9.124562 9.054007 8.999347 Syringic acid_RT9 CASNO:530-57-4 C 9H 10O 5 198.1 11.33 0 Linolenic acid_RT1 10.39554 10.06084 10.27924 10.28306 10.33018 10.64556 8.987522 8.833359 9.303535 9.259409 9.299271 8.905351 9.748398 10.10016 9.764506 9.981188 10.22599 10.3288 9.179663 9.055633 9.205512 9.020794 8.749732 8.730164 Linolenic acid_RT1 INCHIKEY:DTOSIQBPPRVQHS-PDBXOOCHSA-N C 18H 30O 2 278.2 1.42 0 L-Allothreonine_RT1 8.86034 8.936388 9.111764 8.875174 8.89225 9.092913 9.333324 8.907681 9.242234 9.305923 9.211499 9.043632 8.829118 9.211179 9.062485 9.149742 9.161695 9.254272 9.589228 9.128572 8.996659 9.342413 8.903193 8.771192 L-Allothreonine_RT1 HMDB:HMDB04041 C 4H 9NO 3 119.1 9.73 0.38 Pantothenic acid_RT3 8.485828 8.495619 8.633345 8.600524 9.091969 8.645811 8.721413 8.661674 8.738545 8.743253 8.937387 8.983521 8.982248 9.12171 8.527245 8.963741 9.031086 9.028169 8.570621 8.926831 8.967828 9.180642 9.040258 8.931969 Pantothenic acid_RT3 CASNO:599-54-2 C 9H 17NO 5 219.1 7.65 0.06 N-Acetyl-D-norleucine 8.905473 8.18994 9.830157 9.017323 9.063679 8.133162 9.211643 9.534321 9.186661 8.518987 9.112574 8.891503 8.923241 9.633524 9.307262 9.158989 9.077412 8.441245 9.042963 9.915843 9.681686 8.951716 8.603295 8.540701 N-Acetyl-D-norleucine CASNO:54896-21-8 C 8H 15NO 3 173.1 9.03 0.46 3.alpha.-Mannobiose_RT1 10.18444 10.46957 10.5167 10.08609 10.77916 10.19397 10.96581 10.83379 10.91367 11.00776 10.92285 10.9241 10.88357 10.80048 10.64772 10.92835 10.01696 9.925159 10.95905 10.77416 10.70792 10.91451 10.77882 10.87614 3.alpha.-Mannobiose_RT1 CASNO:23745-85-9 C 12H 22O 11 342.1 9.97 0.09 3.alpha.,6.alpha.-Mannotriose_RT4 10.24317 10.44479 10.37184 9.617346 9.683874 9.507185 10.36604 10.08803 10.24262 10.21871 10.31059 9.966947 9.547359 10.17196 9.279228 10.20107 9.559788 9.223321 9.193133 9.547056 9.667615 10.25856 10.19579 10.25806 3.alpha.,6.alpha.-Mannotriose_RT4 CASNO:121123-33-9 C 18H 32O 16 504.2 10.41 0 Quercetin 3,4'-dimethyl ether_RT1 8.728715 8.598203 8.384274 8.692401 8.894444 9.029339 7.007086 6.123134 6.999482 6.408416 5.983968 5.656475 8.324909 8.354536 8.104166 8.881703 9.168196 9.030651 6.701726 6.697481 6.658413 6.208663 6.573276 6.316723 Quercetin 3,4'-dimethyl ether_RT1 INCHIKEY:ZSPZNFOLWQEVQJ-UHFFFAOYSA-N C 17H 14O 7 330.1 1.43 0 2'-Hydroxy-4'-methoxyacetophenone_RT7 7.75637 7.980763 7.946731 7.834014 7.754058 7.601246 6.691773 6.99356 6.426188 6.2754 6.547101 7.925057 7.800683 8.014035 8.141351 7.540869 7.465332 7.602674 6.988982 7.153253 7.543686 7.507578 7.598105 7.268093 2'-Hydroxy-4'-methoxyacetophenone_RT7 CASNO:552-41-0 C 9H 10O 3 166.1 8.76 0 NCGC00381018-01![3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-4,5-dimethoxybenzoate_RT2 8.183972 8.203637 8.171206 8.360477 8.126268 7.637513 8.000688 8.151817 7.932608 8.243825 8.632592 8.629771 8.335805 7.873607 8.110555 8.125761 6.400496 6.418199 8.511768 8.295651 7.942075 8.111223 8.184942 8.219919 NCGC00381018-01![3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-4,5-dimethoxybenzoate_RT2 INCHIKEY:CXFDTBRNJQYDLK-UHFFFAOYSA-N C 15H 20O 10 360.1 9.14 0.44 NCGC00169650-03!5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one_RT2 10.18081 10.16445 9.990067 10.03587 9.686978 10.22205 8.485389 7.533942 8.372682 8.738638 7.557359 9.627409 10.32323 9.879811 9.461782 9.515525 9.975064 8.484662 8.134491 7.491052 7.524129 NCGC00169650-03!5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one_RT2 INCHIKEY:OVMFOVNOXASTPA-UHFFFAOYSA-N C 26H 28O 14 564.1 9.33 0 N-Acetylornithine_RT4 8.625286 8.576056 8.533128 8.669015 8.405952 8.659013 8.326489 8.429013 8.525359 8.171876 8.140774 7.41532 8.58665 8.366374 8.373576 8.125389 5.981055 7.965209 8.608978 8.453235 8.197815 7.466333 7.745715 7.662731 N-Acetylornithine_RT4 HMDB:HMDB03357 C 7H 14N 2O 3 174.1 9.47 0.19 Cluster of Astragalin_RT6 9.182701 8.806535 8.788801 5.386641 9.948477 6.996227 7.648186 7.630103 7.797789 7.227914 Cluster of Astragalin_RT6 CASNO:480-10-4 C 21H 20O 11 448.1 10.85 0.25 Astragalin_RT6 9.182701 8.806535 8.788801 5.386641 9.948477 6.996227 7.648186 7.630103 7.797789 7.227914 Astragalin_RT6 CASNO:480-10-4 C 21H 20O 11 448.1 10.85 0.25 Orientin_RT2 8.104254 7.58949 7.45287 5.386641 9.360256 6.996227 7.648186 7.630103 7.797789 7.227914 Orientin_RT2 INCHIKEY:PLAPMLGJVGLZOV-YJQKKJGLSA-N C 21H 20O 11 448.1 10.03 0.21 10R-HpODE_RT1 7.691671 7.677305 7.710678 7.507614 7.9425 7.821253 8.541878 8.424113 9.067382 9.168757 9.069169 9.275242 8.767541 9.322169 8.886534 9.061708 9.767762 7.83969 9.091468 9.127625 9.267137 9.569145 9.361971 9.369442 10R-HpODE_RT1 INCHIKEY:YONQBPOWOZLKHS-HLGVZOAESA-N C 18H 32O 4 312.2 1.44 0 Safflomin A_RT4 8.758675 9.421893 9.387843 9.268897 8.408415 9.657433 8.702058 7.254134 8.618431 7.603179 7.346842 5.185264 8.123487 10.08325 9.424398 9.798489 9.415279 7.169209 7.668876 6.942482 8.255823 6.545733 6.57038 Safflomin A_RT4 HMDB:HMDB30558 C 27H 32O 16 612.2 9.97 0.09 Smilagenone_RT1 7.612515 6.765687 7.402792 7.091929 8.025747 8.768459 8.118645 8.211523 7.771783 8.04598 7.555795 7.43696 7.563462 7.549883 7.847067 7.947522 8.33991 8.132274 8.112397 7.979518 Smilagenone_RT1 HMDB:HMDB36941 C 27H 42O 3 414.3 1.48 0.07 Tyramine glucuronide_RT1 7.960662 Tyramine glucuronide_RT1 HMDB:HMDB10328 C 14H 19NO 7 313.1 7.5 0.85 6-Hydroxyluteolin 7,3'-dimethyl ether 6-glucoside_RT1 8.865286 8.729411 8.566483 9.0415 9.075844 9.447873 8.698389 8.703238 8.508582 8.125416 9.22212 8.936877 6-Hydroxyluteolin 7,3'-dimethyl ether 6-glucoside_RT1 INCHIKEY:ABISKBDTONDAOJ-STYOUEQUSA-N C 23H 24O 12 492.1 1.46 0 4-Caffeoyl-1,5-quinolactone_RT2 10.1121 10.38206 10.546 9.605198 10.16896 10.37753 10.92242 10.90959 10.64714 10.57611 11.33243 10.44992 7.645623 9.405727 9.677627 10.25881 10.44638 10.14499 10.96243 11.05373 10.82818 8.92731 8.736904 10.5544 4-Caffeoyl-1,5-quinolactone_RT2 HMDB:HMDB29288 C 16H 16O 8 336.1 9.3 0 Isoscutellarein 7-(6'''-acetylallosyl-(1->2)-6''-acetylglucoside) 6.423381 6.889979 7.526483 7.906229 8.283226 8.043636 7.635943 7.273303 7.314972 7.558797 7.908344 7.688561 Isoscutellarein 7-(6'''-acetylallosyl-(1->2)-6''-acetylglucoside) INCHIKEY:PWOFHOJJMWJGLT-QLIHZZAMSA-N C 31H 34O 18 694.2 7.7 0 1-Pyrroline-2-carboxylic acid_RT1 8.56812 8.504086 8.534572 8.583076 8.484326 8.669725 8.344258 8.265168 8.359514 8.364683 8.419317 8.611984 8.603713 8.622948 8.432779 8.342627 8.551639 8.533189 8.436944 8.369689 8.355074 8.332693 8.206911 8.277107 1-Pyrroline-2-carboxylic acid_RT1 HMDB:HMDB06875 C 5H 7NO 2 113 1.6 0 Kaempferol 3-(6G-malonylneohesperidoside)_RT3 8.773088 8.984557 9.368407 9.331873 9.181738 9.542292 7.527112 6.482937 7.315637 6.793585 6.835538 5.708479 9.027361 9.120128 8.861306 9.044298 9.240556 9.12843 7.334778 7.216992 7.493889 7.122586 5.810091 Kaempferol 3-(6G-malonylneohesperidoside)_RT3 INCHIKEY:JTOOPMHFLOLUPJ-FAUKXPETSA-N C 30H 32O 18 680.2 10.2 0 6-HODE_RT1 9.252332 9.234294 9.232119 9.15241 10.36862 8.800477 9.665751 9.473101 9.99067 9.914941 10.10108 9.549909 10.14996 10.56119 9.891527 10.37272 10.59898 10.38226 9.846114 9.621737 9.664721 9.714319 8.928302 9.517167 6-HODE_RT1 INCHIKEY:PQSDHPDBFBVDTD-HZJYTTRNSA-N C 18H 32O 3 296.2 1.44 0.06 (x)-1,2-Propanediol 1-O-b-D-glucopyranoside_RT2 8.29603 8.352947 8.511561 8.303761 8.37955 8.445531 7.727022 7.817087 7.802888 7.945583 7.496149 7.50456 8.320583 8.420398 8.545353 8.050155 8.276491 8.376361 7.365932 8.096009 7.452438 7.32795 8.265395 7.642938 (x)-1,2-Propanediol 1-O-b-D-glucopyranoside_RT2 HMDB:HMDB33065 C 9H 18O 7 238.1 7.77 0.01 Maltulose_RT1 9.424136 9.882142 9.669479 9.144066 8.549365 8.968792 8.840153 8.711393 8.841729 8.815724 10.37037 8.6397 10.28901 10.64802 8.409653 10.44923 8.642782 8.661234 10.42543 8.538991 10.205 10.35592 10.22062 10.37124 Maltulose_RT1 INCHIKEY:PLAWHUTVTLGRHT-UHFFFAOYSA-N C 24H 44O 22 684.2 10.02 0.24 Cluster of Kaempferol 3-(6''-ferulylglucoside)_RT3 7.212297 7.554921 7.40784 7.46098 7.45256 8.211679 6.022089 7.814097 7.528342 8.320972 6.909874 7.520218 7.611198 6.588403 Cluster of Kaempferol 3-(6''-ferulylglucoside)_RT3 INCHIKEY:RKHQLCNACMCZQU-NYKSOBCJSA-N C 31H 28O 14 624.1 11.81 0.08 Kaempferol 3-(6''-ferulylglucoside)_RT3 7.212297 7.554921 7.40784 7.46098 7.45256 8.211679 6.022089 7.814097 7.528342 8.320972 6.909874 7.520218 7.611198 6.588403 Kaempferol 3-(6''-ferulylglucoside)_RT3 INCHIKEY:RKHQLCNACMCZQU-NYKSOBCJSA-N C 31H 28O 14 624.1 11.81 0.08 NCGC00384649-01!3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one_RT4 7.207004 7.484885 7.355645 7.368708 7.40458 8.037616 6.022089 7.652472 7.357412 8.134897 7.520218 7.530855 6.588403 NCGC00384649-01!3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one_RT4 INCHIKEY:PNBMEXOTFKNHLQ-PVZBESAUSA-N C 28H 32O 16 624.2 11.84 0.09 Isoorientin 3'-O-glucuronide_RT2 5.295554 6.461847 6.742949 6.472069 7.730472 7.306511 7.040711 7.863156 6.909874 6.838812 Isoorientin 3'-O-glucuronide_RT2 INCHIKEY:OPUUZMZQZDANRJ-FDXRDETGSA-N C 27H 28O 17 624.1 11.81 0.07 dimethadione_RT3 8.905519 8.649584 8.877713 8.64132 8.840923 8.951499 8.795664 8.322087 8.835857 8.538319 7.959189 8.345039 9.524166 9.518635 9.240949 8.770801 9.358438 9.319195 9.231909 8.773906 8.846991 8.798598 8.867495 8.479382 dimethadione_RT3 HMDB:HMDB61093 C 5H 7NO 3 129 8.66 0 6''-Malonylcosmosiin_RT4 8.481976 8.31755 9.443888 8.964194 8.70029 9.178776 6.885224 9.129314 8.476905 8.639241 8.419332 8.85441 6.72961 5.879477 5.568544 7.146734 6''-Malonylcosmosiin_RT4 HMDB:HMDB37346 C 24H 22O 13 518.1 9.07 0 Cicerin 7-(6-malonylglucoside) 7.63267 7.643707 7.808652 8.152115 7.813055 8.362554 8.300182 8.177075 Cicerin 7-(6-malonylglucoside) HMDB:HMDB40604 C 26H 26O 15 578.1 7.28 0.31 2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid_RT4 8.232199 6.955837 10.11917 8.00837 8.503573 8.778471 7.713308 9.955479 9.722025 9.986767 8.247207 8.829821 8.592031 8.792761 8.624793 8.121591 8.432236 9.835445 8.557069 9.816563 7.526258 2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid_RT4 HMDB:HMDB31412 C 7H 14N 2O 4 190.1 9.61 0.29 2-Keto-3-deoxyoctonic acid 10.10168 9.786932 10.15392 9.773713 10.42632 10.03167 9.34939 9.312875 9.256042 9.213338 9.657909 9.353981 9.659345 10.16353 9.68757 9.987474 10.0442 9.880475 9.488272 9.594716 9.486285 9.485692 9.438995 9.424769 2-Keto-3-deoxyoctonic acid CASNO:1069-03-0 C 8H 14O 8 238.1 9.66 0 Thymidine glycol_RT6 7.968634 7.537962 8.137616 7.628688 8.309985 8.560619 8.396205 8.316433 8.409857 6.89644 10.62689 7.051337 8.41133 7.850811 8.222981 8.866811 8.297282 8.67793 9.015263 7.700883 7.246345 7.071643 10.29384 Thymidine glycol_RT6 HMDB:HMDB42036 C 10H 16N 2O 7 276.1 10.44 1 Glucopyranosylmoranoline_RT2 10.48765 10.39578 10.48928 10.66026 10.58726 10.53378 9.961561 9.760171 9.885492 9.499449 8.996689 9.470963 10.19653 10.39039 10.17807 10.7692 10.53638 10.60334 10.55424 10.11792 9.991824 10.09294 9.48074 9.158137 Glucopyranosylmoranoline_RT2 HMDB:HMDB59718 C 12H 23NO 9 325.1 9.63 0 Pavetannin B6_RT2 9.941222 9.924997 10.10839 9.378178 9.794793 10.01143 8.836816 8.939822 9.136285 9.13796 8.987922 5.505226 7.365814 8.174593 8.767738 9.919032 9.985969 9.873241 9.681683 9.520947 9.396542 9.317724 8.811758 8.226969 Pavetannin B6_RT2 HMDB:HMDB37674 C 45H 36O 18 864.2 12.51 0.02 nicotiflorin_RT2 10.63578 10.51358 10.71784 9.459196 10.26758 10.16331 8.865234 8.422384 8.336597 8.520456 nicotiflorin_RT2 INCHIKEY:RTATXGUCZHCSNG-QHWHWDPRSA-N C 27H 30O 15 594.2 9.36 0.49 Tricin 7-neohesperidoside_RT2 9.249378 9.169942 9.257764 9.374408 9.391274 9.573276 6.486663 5.891735 5.828276 9.353121 9.416942 8.88307 9.285522 9.548946 9.403989 6.399759 7.653569 6.946723 7.084788 5.912552 Tricin 7-neohesperidoside_RT2 HMDB:HMDB37462 C 29H 34O 16 638.2 7.43 0 Fagopyritol B2_RT6 8.670729 7.869812 8.192598 8.8454 8.478793 8.809109 8.909169 8.863562 8.21806 Fagopyritol B2_RT6 HMDB:HMDB35322 C 18H 32O 16 504.2 11.54 0.15 Cluster of Ophiopogonin C'_RT1 7.595217 7.892451 8.480329 7.003827 7.403291 7.395727 5.955508 7.443793 8.299415 7.682393 7.670101 6.994502 7.822302 Cluster of Ophiopogonin C'_RT1 HMDB:HMDB29312 C 39H 62O 12 722.4 1.45 0 Ophiopogonin C'_RT1 7.595217 7.892451 8.480329 7.003827 7.403291 7.395727 5.955508 7.443793 8.299415 7.682393 7.670101 6.994502 7.822302 Ophiopogonin C'_RT1 HMDB:HMDB29312 C 39H 62O 12 722.4 1.45 0 Octaprenyl diphosphate_RT1 7.595217 7.687917 7.492262 7.003827 7.403291 7.395727 5.955508 6.997064 6.994783 7.682393 7.670101 6.994502 7.610831 Octaprenyl diphosphate_RT1 HMDB:HMDB01094 C 40H 68O 7P 2 722.4 1.48 0 PG 33:7_RT1 7.467173 8.433225 7.251669 8.277327 7.408316 PG 33:7_RT1 INCHIKEY:PNLTYVGAGOKCJC-JWQVCWGSSA-N C 39H 63O 10P 722.4 1.42 0.35 Vanillic acid_RT3 8.013241 7.893153 7.366376 8.405813 8.01013 8.042503 8.208312 8.088703 8.318759 8.392422 7.141617 8.285789 8.242727 8.245771 9.027975 8.034155 Vanillic acid_RT3 CASNO:121-34-6 C 8H 8O 4 168 7.31 0.18 3'-Glucosyl-2',4',6'-trihydroxyacetophenone_RT1 8.305359 8.074282 8.540258 8.366979 8.63884 7.810904 7.999409 7.679314 7.722157 7.366145 7.496566 7.551795 8.222707 8.131572 8.340141 7.851301 7.487592 7.560872 7.584699 5.902879 8.355776 8.200475 7.2501 3'-Glucosyl-2',4',6'-trihydroxyacetophenone_RT1 HMDB:HMDB40621 C 14H 18O 9 330.1 7.37 0.04 Hydroxyprolyl-Valine_RT3 7.482648 7.479783 8.447679 7.250901 7.746479 7.737955 8.2331 8.352296 7.926867 7.762318 7.540515 6.996682 9.902811 9.052734 8.892584 7.823082 8.316035 8.315696 8.309022 8.178369 8.100043 8.498527 8.465015 8.18445 Hydroxyprolyl-Valine_RT3 HMDB:HMDB28876 C 10H 18N 2O 4 230.1 9.17 0 Homomangiferin_RT3 8.796057 8.719885 8.679772 9.17169 8.269316 8.670086 7.522569 7.746747 8.267573 7.594555 7.982531 7.803463 Homomangiferin_RT3 HMDB:HMDB41258 C 20H 20O 11 436.1 10.59 0 Quercetin 3-(2''-p-coumarylglucoside)_RT1 9.176019 9.268614 9.181355 8.753396 8.616131 9.116299 8.605644 8.805774 8.977232 9.044955 Quercetin 3-(2''-p-coumarylglucoside)_RT1 INCHIKEY:UVCBMXSJQAXKON-JJGGHGTDSA-N C 30H 26O 14 610.1 12.66 0 Cluster of Luteolin 7-glucoside-4'-neohesperidoside_RT2 8.595929 8.981903 8.291779 8.257936 8.348171 9.604753 6.54741 8.03256 10.32378 8.252449 9.164881 8.689125 10.30299 6.254177 6.776824 Cluster of Luteolin 7-glucoside-4'-neohesperidoside_RT2 INCHIKEY:RTZQSPCWWLUJTE-HPAPYNPKSA-N C 33H 40O 20 756.2 9.8 0.01 Luteolin 7-glucoside-4'-neohesperidoside_RT2 8.595929 8.981903 8.043266 8.257936 7.982106 9.604753 7.955401 10.32201 8.252449 9.164881 8.689125 10.30299 6.776824 Luteolin 7-glucoside-4'-neohesperidoside_RT2 INCHIKEY:RTZQSPCWWLUJTE-HPAPYNPKSA-N C 33H 40O 20 756.2 9.8 0.02 5,7,3'-Trihydroxy-4'-methoxyflavanone 7-(2,6-dirhamnosylglucoside) 8.262444 8.203792 7.930995 7.915241 8.103695 8.06825 6.54741 7.698061 8.452411 7.79636 8.361821 8.427592 8.027946 6.254177 6.594945 5,7,3'-Trihydroxy-4'-methoxyflavanone 7-(2,6-dirhamnosylglucoside) INCHIKEY:LMWHBZYEUQWDBE-HDTUXXMVSA-N C 34H 44O 19 756.2 9.84 0 Leu-Leu_RT2 7.651181 7.879951 7.240263 8.258718 8.076451 8.62674 8.133585 7.907982 Leu-Leu_RT2 CASNO:3303-31-9 C 12H 24N 2O 3 244.2 2.38 0.21 N-Acetylglucosamine 6-phosphate 7.713478 7.608251 7.898623 7.787886 7.902915 7.815919 8.147501 7.952803 8.066457 7.86578 7.757038 7.567946 7.651246 7.984788 7.637619 8.321864 8.181297 8.245245 8.029788 8.003723 8.013723 8.332642 8.210756 8.41256 N-Acetylglucosamine 6-phosphate HMDB:HMDB02817 C 8H 16NO 9P 301.1 10.25 0 Leu-Ala_RT5 7.907372 7.740904 8.086006 7.87343 8.189317 8.3483 8.035308 7.900182 8.060991 8.117915 8.056764 8.044263 8.156101 8.48244 7.981408 8.353606 8.395386 8.407889 8.223967 8.316388 8.320183 8.38492 8.077472 8.385787 Leu-Ala_RT5 INCHIKEY:HSQGMTRYSIHDAC-UHFFFAOYSA-N C 9H 18N 2O 3 202.1 7.14 0.02 1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose_RT1 8.287561 8.433492 7.240625 5.110544 8.627178 6.72032 8.603246 8.755994 7.785975 8.42936 6.614772 8.725494 7.985238 8.420129 6.20807 8.498915 8.682232 8.664732 8.642898 8.687549 9.495604 1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose_RT1 HMDB:HMDB34879 C 12H 24N 2O 7 308.2 12.34 0.01 Tricin_RT5 9.23504 8.934834 8.820043 9.118629 8.665246 8.790202 6.752423 8.071465 5.986232 6.923642 7.750755 7.730045 8.683079 8.869115 6.810194 9.166338 8.6883 9.314141 7.526325 8.42911 6.865232 7.429372 7.282954 7.82881 Tricin_RT5 INCHIKEY:HRGUSFBJBOKSML-UHFFFAOYSA-N C 17H 14O 7 330.1 7.34 0.04 Catechin 3-O-rutinoside_RT2 8.924149 8.948688 8.060865 9.004219 8.413585 8.97665 8.27432 7.925282 8.233608 7.8806 7.692182 7.694813 8.845245 8.847736 8.53901 8.322024 8.458038 8.384326 8.194402 8.067257 7.45446 5.646241 6.008914 Catechin 3-O-rutinoside_RT2 INCHIKEY:PKKUTJOKYCMKKA-YILAMNAXSA-N C 27H 34O 15 598.2 9.1 0 Proline_RT5 9.882524 9.747698 10.38512 9.772603 10.00782 10.03639 9.759487 9.818384 9.757023 9.714242 9.615103 9.437626 10.79494 10.61895 10.28393 9.960278 10.26823 10.28195 9.984596 10.25545 9.910991 10.08452 10.01336 9.904457 Proline_RT5 INCHIKEY:ONIBWKKTOPOVIA-BYPYZUCNSA-N C 5H 9NO 2 115.1 8.98 0 8-HpOME(6E) 8.804075 9.134433 9.016047 8.937372 9.589093 9.449361 7.958762 7.222931 8.912478 7.656164 7.506954 7.234915 9.195482 9.661927 9.060145 9.597134 8.458883 9.185333 7.570881 7.007736 8.339605 7.113897 6.662407 6.700623 8-HpOME(6E) INCHIKEY:UAXVXLDKRQZQES-NTCAYCPXSA-N C 18H 34O 4 314.2 1.44 0 4',7-Dihydroxy-2',5-dimethoxyisoflavanone_RT3 8.668771 8.145949 8.39372 8.497643 8.745799 8.433619 7.324623 7.34329 7.845709 6.747808 6.112885 7.165785 7.508617 7.981814 8.09932 7.611091 7.938109 8.007895 7.596138 7.990934 8.343848 7.018834 7.269974 6.603814 4',7-Dihydroxy-2',5-dimethoxyisoflavanone_RT3 HMDB:HMDB37749 C 17H 16O 6 316.1 9.41 0 Cluster of Patuletin 3-(6''-(E)-feruloylglucoside)_RT2 6.27184 6.734608 6.683166 7.918679 8.172657 8.121335 8.050632 9.245276 8.002253 7.313576 7.793567 7.572748 8.511557 8.314909 8.004331 Cluster of Patuletin 3-(6''-(E)-feruloylglucoside)_RT2 INCHIKEY:ZULMKQMCPUKDTD-YSUZLIATSA-N C 32H 30O 16 670.2 10.51 0.01 Patuletin 3-(6''-(E)-feruloylglucoside)_RT2 6.27184 6.734608 6.683166 7.918679 8.172657 8.121335 8.050632 9.245276 8.002253 7.313576 7.793567 7.572748 8.511557 8.314909 8.004331 Patuletin 3-(6''-(E)-feruloylglucoside)_RT2 INCHIKEY:ZULMKQMCPUKDTD-YSUZLIATSA-N C 32H 30O 16 670.2 10.51 0.01 Limocitrol 3-alpha-L-arabinopyranosyl-(1->3)-galactoside_RT2 7.918679 8.172657 8.121335 7.981876 9.197078 7.998314 7.313576 7.572748 8.314909 Limocitrol 3-alpha-L-arabinopyranosyl-(1->3)-galactoside_RT2 INCHIKEY:WDUYBXKVCQBWDD-CHOIMDSXSA-N C 29H 34O 18 670.2 10.41 0 4-Feruloyl-1,5-quinolactone_RT1 6.445118 7.169862 7.211091 7.178171 7.52282 7.278388 7.684577 8.295571 7.785526 8.022402 8.07876 7.827386 6.444001 7.717932 8.272824 7.72815 7.494999 7.848461 7.723255 7.984572 8.151643 7.427271 7.457745 4-Feruloyl-1,5-quinolactone_RT1 HMDB:HMDB29290 C 17H 18O 8 350.1 7.42 0.01 Leu-Leu_RT3 8.051547 8.109221 8.076287 8.406293 7.753769 7.941252 8.131761 8.271404 Leu-Leu_RT3 CASNO:3303-31-9 C 12H 24N 2O 3 244.2 2.56 0.09 Quercetin 3-(2''-galloylgalactoside)_RT3 9.76358 9.681166 9.729306 9.51823 9.388192 9.513807 8.322862 8.208685 7.97548 5.344138 7.743102 9.096731 8.910357 9.138017 8.828906 8.906597 8.359221 7.848003 7.177919 5.617752 Quercetin 3-(2''-galloylgalactoside)_RT3 INCHIKEY:PXGWEUQZDRUMRE-RFMYBEOGSA-N C 28H 24O 16 616.1 13.19 0 5-Methylfuran-2-carboxylic acid_RT7 7.825157 7.920675 7.878164 7.973131 8.011061 7.993656 8.627368 7.789496 7.850714 7.722328 7.717415 7.549405 7.52287 7.753726 7.682703 7.782546 7.997638 7.80379 7.564855 7.48563 7.671195 7.821337 7.792006 7.885444 5-Methylfuran-2-carboxylic acid_RT7 HMDB:HMDB59735 C 6H 6O 3 126 10.64 0.08 Nitrobenzene_RT3 8.389013 7.400676 5.695353 7.577778 7.812191 Nitrobenzene_RT3 HMDB:HMDB41950 C 6H 5NO 2 123 6.28 0.11 2-methylideneglutaric acid_RT8 9.006361 9.03 7.961684 7.995877 7.647045 8.908694 8.811425 7.636402 8.77692 9.05206 8.675823 8.60868 8.507296 8.627838 2-methylideneglutaric acid_RT8 INCHIKEY:CWNNYYIZGGDCHS-UHFFFAOYSA-N C 6H 8O 4 144 9.85 0.97 Cluster of Riboflavin reduced_RT2 8.225698 8.270038 8.632853 8.292278 8.338424 8.050856 8.63815 8.328763 8.749317 8.635082 8.894613 8.723902 8.12466 8.640691 8.714355 8.660359 8.237846 9.682109 8.33352 8.646855 9.26672 9.0061 9.329906 9.314238 Cluster of Riboflavin reduced_RT2 HMDB:HMDB01557 C 15H 16N 4O 6 348.1 9.5 0.05 Riboflavin reduced_RT2 8.225698 8.183683 8.539993 8.292278 8.338424 8.050856 8.63815 8.328763 8.749317 8.635082 8.894613 8.549735 8.12466 8.640691 8.581893 8.660359 8.237846 9.67787 8.265164 8.646855 9.26672 9.0061 9.316931 9.306355 Riboflavin reduced_RT2 HMDB:HMDB01557 C 15H 16N 4O 6 348.1 9.5 0.05 6'',6''-Dimethyl-3',4'-methylenedioxypyrano[2'',3'':7,8]flavone_RT1 8.061559 7.556678 8.271466 8.11927 8.050856 8.367262 7.852157 8.257529 8.163932 7.790061 8.399673 7.993247 8.079312 7.895309 7.944968 8.008915 8.102657 7.913373 8.05856 8.71223 8.511134 8.562338 6'',6''-Dimethyl-3',4'-methylenedioxypyrano[2'',3'':7,8]flavone_RT1 INCHIKEY:VTEDSEHLMNTMAV-UHFFFAOYSA-N C 21H 16O 5 348.1 9.46 0.01 1,3,4,6-Tetra-O-acetyl-.beta.-D-mannopyranose_RT3 7.526075 7.91729 8.134112 7.66946 7.49678 1,3,4,6-Tetra-O-acetyl-.beta.-D-mannopyranose_RT3 CASNO:18968-05-3 C 14H 20O 10 348.1 9.81 0.36 Tuberostan_RT2 7.723638 7.943279 8.632853 6.962436 7.93641 8.304729 8.152414 8.580378 8.455975 8.859059 8.444896 7.541461 8.501298 8.714355 8.533005 7.928509 7.975303 7.94876 8.528668 9.238959 8.697789 8.826076 8.70183 Tuberostan_RT2 INCHIKEY:KIFXUUIGSBVTCM-UHFFFAOYSA-N C 21H 16O 5 348.1 9.74 0.02 3,4-Dihydroxymandelaldehyde_RT7 8.155992 8.293789 8.302192 8.192033 8.425608 7.72444 6.888782 6.330074 6.520404 9.004721 8.153399 8.198508 8.909952 8.960298 7.809461 3,4-Dihydroxymandelaldehyde_RT7 HMDB:HMDB06242 C 8H 8O 4 168 11.89 0 N-Hydroxy-L-tyrosine_RT2 6.64085 7.069164 7.331907 7.624519 7.579215 8.024982 8.218696 7.654409 7.818247 8.057706 7.935945 7.455521 7.154414 7.423781 8.661188 8.418548 8.016913 9.43827 9.553041 7.477886 8.578835 8.354778 8.204836 N-Hydroxy-L-tyrosine_RT2 HMDB:HMDB38750 C 9H 11NO 4 197.1 9.34 0 Pavetannin B6_RT3 8.737404 8.75777 8.733644 8.338316 8.663293 8.755495 8.191463 8.257541 8.434613 8.338535 8.155473 6.756474 5.348993 7.415939 9.01961 8.621634 8.798777 8.742062 8.540675 8.571197 8.32048 8.048665 7.884626 Pavetannin B6_RT3 HMDB:HMDB37674 C 45H 36O 18 864.2 21.39 0 3-Hydroxyphenylpyruvic acid_RT2 8.086474 8.778244 9.250257 8.005157 8.954654 8.183528 9.798272 9.203116 9.612594 9.498491 9.98048 8.58856 8.02275 7.940659 8.349762 9.356184 7.800488 9.647843 9.971622 9.768535 7.725204 8.152145 8.539392 3-Hydroxyphenylpyruvic acid_RT2 HMDB:HMDB11663 C 9H 8O 4 180 9.37 0.02 D-Manno-2-heptulose_RT2 9.722878 9.61128 9.864702 9.719234 9.869682 9.81532 9.676893 9.672793 9.625932 9.808447 10.0003 9.685258 9.589236 9.650043 9.63457 9.809904 9.627593 9.848913 9.989299 9.639536 9.407384 9.798034 9.72172 9.781643 D-Manno-2-heptulose_RT2 HMDB:HMDB29935 C 7H 14O 7 210.1 9.39 0.51 Cluster of 4-Formyl-3-(formylmethyl)-4-hexenoic acid_RT1 7.926287 8.370622 7.763782 7.981042 7.519914 8.231538 8.3441 7.567026 8.454812 8.037071 8.053246 7.783737 8.09934 8.617116 8.26825 8.132613 8.383014 8.688398 8.088691 7.876604 7.772958 8.090591 7.716591 7.723655 Cluster of 4-Formyl-3-(formylmethyl)-4-hexenoic acid_RT1 HMDB:HMDB39650 C 9H 12O 4 184.1 1.4 0.55 Dihydrosinapic acid_RT1 8.624243 8.565434 8.537867 8.621696 8.451326 8.594451 8.281256 7.280859 7.387563 8.769007 8.174851 8.511898 8.450815 7.882235 8.41479 8.362447 8.472033 8.596066 7.647257 8.169778 8.845685 8.217144 8.212226 8.212695 Dihydrosinapic acid_RT1 HMDB:HMDB41727 C 11H 14O 5 226.1 1.45 0.04 Ethyl hydrogen fumarate_RT5 8.05865 8.197897 9.193727 9.173603 9.456735 9.445436 9.002134 9.226832 8.132539 9.532416 9.88264 9.880123 9.329009 9.742072 9.561981 9.296656 9.239279 9.241293 Ethyl hydrogen fumarate_RT5 HMDB:HMDB40207 C 6H 8O 4 144 8.98 0.01 2-hydroxy-dAMP 7.217285 7.983078 6.26162 6.172254 6.794861 4.951316 6.58277 7.411327 7.252593 6.423593 7.447176 7.140828 2-hydroxy-dAMP HMDB:HMDB59594 C 10H 14N 5O 7P 347.1 10.33 0.03 Cluster of GlcCer(d14:2(4E,6E)/20:0(2OH))_RT1 8.203522 7.776859 7.800158 7.828637 7.904931 8.062945 7.973762 7.957929 8.269503 8.295448 8.378899 7.717789 7.932589 7.904068 7.728845 7.879745 7.985471 8.009423 8.201323 8.544125 8.131597 8.202367 7.182436 7.475206 Cluster of GlcCer(d14:2(4E,6E)/20:0(2OH))_RT1 INCHIKEY:VETJZUNRYAUFJO-SAWQETFNSA-N C 40H 75NO 9 713.5 1.44 0.26 GlcCer(d14:2(4E,6E)/20:0(2OH))_RT1 8.203522 7.776859 7.800158 7.828637 7.904931 8.062945 7.973762 7.957929 8.269503 8.295448 8.378899 7.717789 7.932589 7.904068 7.728845 7.879745 7.985471 8.009423 8.201323 8.544125 8.131597 8.202367 7.182436 7.475206 GlcCer(d14:2(4E,6E)/20:0(2OH))_RT1 INCHIKEY:VETJZUNRYAUFJO-SAWQETFNSA-N C 40H 75NO 9 713.5 1.44 0.26 PC(14:1(9Z)/P-18:1(11Z))_RT1 8.196119 7.725455 7.741723 7.742786 7.822755 8.007565 7.896274 7.86455 8.199962 8.194525 8.26689 7.70141 7.893268 7.879023 7.625968 7.851732 7.875277 7.943318 8.089927 8.495461 7.909351 8.122698 7.135412 7.395094 PC(14:1(9Z)/P-18:1(11Z))_RT1 HMDB:HMDB07930 C 40H 76NO 7P 713.5 1.43 0.31 Pyridoxine_RT2 8.60676 8.469018 9.049026 8.179373 8.577274 8.666115 7.540618 7.818634 7.764351 8.66309 8.135874 8.685239 8.466357 7.705365 7.807614 7.716156 Pyridoxine_RT2 CASNO:65-23-6 C 8H 11NO 3 169.1 2.8 0.01 Phlorisobutyrophenone 2-glucoside_RT1 8.243923 8.171388 8.601228 8.146449 8.59367 7.896665 7.456383 7.632756 7.749456 7.234499 8.321278 8.450339 8.429088 8.056024 8.471992 8.187423 7.579873 7.850997 6.435783 7.218408 7.124365 6.995008 8.042266 8.184417 Phlorisobutyrophenone 2-glucoside_RT1 HMDB:HMDB29651 C 16H 22O 9 358.1 7.31 0.09 Sucrose_RT3 9.130236 9.19313 8.720066 9.189399 8.742452 8.908128 8.795527 8.921612 9.462799 8.381968 8.887001 Sucrose_RT3 CASNO:57-50-1 C 12H 22O 11 342.1 10.58 0.16 (+)-Gallocatechin_RT1 9.399212 9.446951 9.374433 9.742196 9.447782 9.295703 9.148894 8.506335 9.062533 8.891347 8.421045 8.836891 9.283648 9.233563 9.36101 9.268889 8.252475 8.48625 9.186275 8.63508 8.31711 8.263653 8.133652 8.349809 (+)-Gallocatechin_RT1 HMDB:HMDB38365 C 15H 14O 7 306.1 8.53 0 Kaempferide 3-galactoside_RT3 7.763647 7.85885 7.822927 7.814567 8.089981 8.162722 6.054862 6.197493 6.86414 8.005293 7.3269 7.555464 7.767935 7.671733 7.781616 7.695205 5.510085 5.359187 7.698501 6.772657 7.773415 Kaempferide 3-galactoside_RT3 INCHIKEY:MQVRGDZCYDEQML-AJSGNWPESA-N C 22H 22O 11 462.1 7.39 0.01 S-Cysteinosuccinic acid 7.555621 7.816549 7.944284 8.049132 7.998403 8.180734 7.685128 7.925819 7.904753 8.045186 7.655041 7.433108 8.012716 7.958669 7.9164 8.170124 8.561458 8.272123 8.184824 8.036792 7.908942 7.9419 8.021002 8.022892 S-Cysteinosuccinic acid HMDB:HMDB29418 C 7H 11NO 6S 237 10.74 0.02 Glycylprolylhydroxyproline_RT1 8.118427 8.068671 6.771088 8.177796 8.335987 7.982618 6.529119 7.138592 8.265045 8.147413 8.25613 8.365961 8.232536 5.993493 7.136474 6.049841 6.048368 6.439666 Glycylprolylhydroxyproline_RT1 HMDB:HMDB02171 C 12H 19N 3O 5 285.1 8.28 0 3,4-Dihydroxymandelaldehyde_RT1 8.268837 8.238879 8.428432 8.840627 8.231553 8.127101 8.308452 7.590284 8.239649 7.782534 9.098707 7.261463 7.994262 7.808954 7.063546 8.030069 7.322784 7.93711 7.834024 7.304309 8.293232 5.751753 6.80722 6.780753 3,4-Dihydroxymandelaldehyde_RT1 HMDB:HMDB06242 C 8H 8O 4 168 1.52 0 Cluster of Apigenin 4'-O-glucoside_RT3 8.593641 8.053816 9.211152 8.770265 8.445606 5.480579 8.588415 7.531479 Cluster of Apigenin 4'-O-glucoside_RT3 HMDB:HMDB41591 C 21H 20O 10 432.1 8.75 0.02 Apigenin 4'-O-glucoside_RT3 8.593641 8.053816 9.211152 8.770265 8.317278 5.480579 8.588415 7.531479 Apigenin 4'-O-glucoside_RT3 HMDB:HMDB41591 C 21H 20O 10 432.1 8.75 0.02 Vitexin_RT3 8.593641 8.053816 8.898225 8.740422 8.445606 8.585012 Vitexin_RT3 INCHIKEY:SGEWCQFRYRRZDC-YJQKKJGLSA-N C 21H 20O 10 432.1 8.68 0.1 L-2-Amino-5-hydroxypentanoic acid_RT3 7.726048 6.324397 8.436681 8.326958 8.524332 8.312323 8.602933 8.664935 8.504807 8.448929 8.672443 7.771719 8.616824 8.669004 8.774753 8.645607 8.497901 8.514207 8.630562 7.776074 8.49075 8.408231 7.388566 8.02536 L-2-Amino-5-hydroxypentanoic acid_RT3 HMDB:HMDB31658 C 5H 11NO 3 133.1 9.59 0.08 Inositol cyclic phosphate_RT2 7.01622 7.244569 7.305315 7.517822 7.46937 7.412504 8.032369 8.043837 7.773325 7.900456 8.006908 7.774088 7.921397 7.530539 8.048899 8.009512 7.665864 7.344425 8.034265 8.097536 8.193473 8.16185 8.222844 8.206763 Inositol cyclic phosphate_RT2 HMDB:HMDB01125 C 6H 11O 8P 242 10.45 0 1-(sn-Glycero-3-phospho)-1D-myo-inositol _RT2 7.896312 8.189164 8.605654 9.022568 9.315252 8.946837 9.332631 9.363628 9.067019 9.371754 8.564109 9.271384 9.544088 8.880527 9.200005 9.491066 9.192843 9.358348 9.366192 9.383126 9.526084 9.482059 9.580266 9.663895 1-(sn-Glycero-3-phospho)-1D-myo-inositol _RT2 HMDB:HMDB11649 C 9H 19O 11P 334.1 10.34 0 Aspartyl-Gamma-glutamate 8.151758 8.167768 8.33422 8.341785 8.187126 8.623969 8.895639 8.862508 8.930424 8.967566 8.935248 8.58996 9.11719 9.129165 8.899186 8.764963 8.871958 8.920543 9.141233 8.898849 8.60991 8.777663 8.750685 8.906508 Aspartyl-Gamma-glutamate HMDB:HMDB28767 C 9H 15N 3O 6 261.1 10.31 0 Pseudoecgonine 7.851511 7.910733 7.880082 7.978052 7.7902 7.970687 7.429843 7.503958 7.678213 7.682654 7.64461 7.853514 7.939646 7.901683 7.856592 7.605683 7.886661 7.869313 7.720078 7.75317 7.695087 7.668265 7.539248 7.422204 Pseudoecgonine HMDB:HMDB06348 C 9H 15NO 3 185.1 1.61 0 L-gamma-glutamyl-L-leucine _RT1 8.808139 8.769495 8.307983 8.800384 8.384475 8.478528 7.502857 7.902809 7.833321 7.524879 8.505579 6.124672 7.825747 8.469298 8.407126 8.671388 8.771926 8.658484 8.494422 8.448256 8.044347 7.832394 8.426044 7.409229 L-gamma-glutamyl-L-leucine _RT1 HMDB:HMDB11171 C 11H 20N 2O 5 260.1 9.12 0.04 L-a-glutamyl-L-Lysine_RT3 7.753781 7.695484 7.883259 7.672451 7.802882 8.167536 7.229083 7.186321 7.516199 7.540106 7.172695 7.042182 7.882813 8.335873 7.915294 7.938741 8.549644 8.525618 7.8392 7.597368 7.792455 7.637713 7.715725 7.537206 L-a-glutamyl-L-Lysine_RT3 HMDB:HMDB04207 C 11H 21N 3O 5 275.1 10.53 0 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine_RT1 8.512197 8.409503 8.791888 8.407118 8.47336 8.067117 8.689051 9.062938 9.340352 9.126578 8.84683 8.919285 8.838032 8.590782 8.363967 8.329071 8.268448 9.565574 9.615047 9.08368 8.834082 8.260139 8.452088 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine_RT1 CASNO:130614-06-1 C 42H 80NO 8P 757.6 1.44 0.37 Ethyl (S)-3-hydroxybutyrate glucoside_RT2 7.073537 6.827126 6.6706 9.084899 8.30135 8.119821 8.491074 8.061975 6.652232 6.73377 6.918205 6.820198 7.95098 8.282236 8.305243 8.769075 Ethyl (S)-3-hydroxybutyrate glucoside_RT2 HMDB:HMDB31693 C 12H 22O 8 294.1 8.65 0.44 2,3-Methyleneglutaric acid_RT5 8.209435 8.346555 8.502965 8.217734 8.385872 8.267498 8.078227 8.639982 8.446472 8.399262 8.984572 7.665299 7.875335 8.387487 8.435897 8.608939 8.211252 8.038828 8.480462 8.75939 8.736274 8.293167 8.563601 8.63507 2,3-Methyleneglutaric acid_RT5 HMDB:HMDB59731 C 7H 8O 4 156 9.56 0.93 Cluster of Spinosin B_RT2 7.510552 7.918222 7.181823 7.811822 7.588614 7.583592 7.613309 7.644117 6.903215 6.155706 6.779888 Cluster of Spinosin B_RT2 HMDB:HMDB37464 C 38H 40O 18 784.2 7.2 0 Spinosin B_RT2 7.510552 7.918222 7.181823 7.811822 7.588614 7.583592 7.613309 7.644117 6.903215 6.155706 6.779888 Spinosin B_RT2 HMDB:HMDB37464 C 38H 40O 18 784.2 7.2 0 Rhamnazin 3-isorhamninoside_RT2 7.235301 7.458839 6.69338 7.514897 7.229788 7.008411 7.274347 7.414845 6.026532 6.604463 Rhamnazin 3-isorhamninoside_RT2 INCHIKEY:RKDYSYBFDLUFOO-NBQYBGNVSA-N C 35H 44O 20 784.2 7.19 0 2-(1-Ethoxyethoxy)propanoic acid_RT8 8.34243 8.364481 8.614141 8.293695 8.519718 8.531811 8.091008 8.304458 7.73909 7.779572 8.05884 8.152228 8.88074 8.828007 8.51123 8.428849 8.641348 8.504421 8.113417 8.147791 8.150604 8.193274 8.159781 8.162694 2-(1-Ethoxyethoxy)propanoic acid_RT8 HMDB:HMDB59918 C 7H 14O 4 162.1 8.92 0 3,4,2',4',6'-Pentahydroxychalcone_RT6 8.101533 7.779791 6.454466 7.683819 3,4,2',4',6'-Pentahydroxychalcone_RT6 CASNO:14917-41-0 C 15H 12O 6 288.1 9.95 0.72 Apigenin 7-(6''-malonylneohesperidoside)_RT3 8.579301 8.316505 9.130968 8.882988 8.646851 9.022896 7.123431 8.392542 8.35496 8.92833 8.536346 7.628696 8.373179 6.143598 6.07319 6.747872 Apigenin 7-(6''-malonylneohesperidoside)_RT3 INCHIKEY:FZDRRQITRWLLCV-FDUHKKDTSA-N C 30H 32O 17 664.2 9.48 0 Icariside B8_RT1 8.763165 8.790659 8.417253 8.710284 8.396976 8.765502 7.161675 5.672304 7.299111 7.877294 8.3889 8.254734 7.224484 7.771419 8.601687 6.74022 6.519387 6.606002 6.580352 7.16056 6.673947 Icariside B8_RT1 HMDB:HMDB36846 C 19H 32O 8 388.2 1.45 0 NCGC00180206-02!5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]chromen-4-one_RT5 8.77951 10.1635 8.934381 8.70609 9.00252 8.880432 10.10907 8.595294 8.892405 NCGC00180206-02!5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]chromen-4-one_RT5 INCHIKEY:JWESWEUFMKPWPH-UHFFFAOYSA-N C 27H 30O 14 578.2 8.9 0.46 Calystegine A6_RT3 8.987836 9.072253 9.045023 9.11425 9.073601 9.020055 6.807853 8.744056 7.189359 9.09469 9.777749 8.972975 9.085177 9.005077 9.098756 6.746557 8.770594 8.759712 9.138144 Calystegine A6_RT3 HMDB:HMDB31345 C 7H 13NO 3 159.1 8.58 0.18 3-hydroxymethyl-glutaric acid_RT18 9.09647 8.939015 9.120296 9.034265 9.110981 9.115415 8.908913 8.833372 8.859234 8.79754 7.959238 8.741337 8.727162 8.945695 8.723555 8.918399 8.721753 8.573106 8.115976 8.889407 8.375237 3-hydroxymethyl-glutaric acid_RT18 INCHIKEY:IEPDKRIDROAXQP-UHFFFAOYSA-N C 6H 10O 5 162.1 10.66 0.04 Luteolin 7-O-(6''-malonylglucoside)_RT1 8.000405 8.505912 9.145086 8.816565 8.996415 9.060632 7.249358 6.73264 5.796855 6.660786 8.348685 7.221947 8.791959 8.407456 8.615052 8.33742 Luteolin 7-O-(6''-malonylglucoside)_RT1 INCHIKEY:RNDGJCZQVKFBPI-CFJLBEKGSA-N C 24H 22O 14 534.1 8.92 0 Cluster of Okanin 4'-alpha-L-arabinofuranosyl-(1->4)-glucoside_RT2 9.160681 9.014982 8.928825 8.834586 8.441525 9.125613 7.693213 7.336692 7.623327 7.768548 7.312508 8.931998 9.591714 9.183922 9.304787 8.338106 8.733875 7.636248 5.661276 7.401175 7.170045 5.870189 Cluster of Okanin 4'-alpha-L-arabinofuranosyl-(1->4)-glucoside_RT2 INCHIKEY:SEQPKCVUFRCYSE-DAFODLJHSA-N C 26H 30O 15 582.2 9.69 0 Okanin 4'-alpha-L-arabinofuranosyl-(1->4)-glucoside_RT2 8.624452 8.076441 7.656695 8.674141 7.693213 7.336692 7.623327 7.768548 7.312508 8.931998 9.444763 9.183922 8.395815 8.338106 8.733875 7.636248 5.661276 7.401175 7.170045 5.870189 Okanin 4'-alpha-L-arabinofuranosyl-(1->4)-glucoside_RT2 INCHIKEY:SEQPKCVUFRCYSE-DAFODLJHSA-N C 26H 30O 15 582.2 9.69 0.13 5,7,3',4'-Tetrahydroxyflavanone 7-alpha-L-arabinofuranosyl-(1->6)-glucoside_RT3 9.011377 8.961826 8.928825 8.804751 8.441525 8.936107 9.049697 9.247628 5,7,3',4'-Tetrahydroxyflavanone 7-alpha-L-arabinofuranosyl-(1->6)-glucoside_RT3 INCHIKEY:XOJWEJLMDBNZEF-ZHRDEZJISA-N C 26H 30O 15 582.2 9.78 0.03 Epicatechin 3-O-(2-trans-cinnamoyl-beta-D-allopyranoside)_RT2 8.032289 8.00392 7.591294 7.310966 8.83179 9.444763 9.064169 8.625534 7.569213 7.401175 7.170045 Epicatechin 3-O-(2-trans-cinnamoyl-beta-D-allopyranoside)_RT2 INCHIKEY:SKGHMIPXASYQPA-QCHMDTEGSA-N C 30H 30O 12 582.2 9.77 0 Epicatechin 3-O-(2-trans-cinnamoyl-beta-D-allopyranoside)_RT3 9.011377 8.907485 8.874224 8.729967 8.779483 8.633925 9.247628 Epicatechin 3-O-(2-trans-cinnamoyl-beta-D-allopyranoside)_RT3 INCHIKEY:SKGHMIPXASYQPA-QCHMDTEGSA-N C 30H 30O 12 582.2 9.78 0.05 Leu-Leu_RT5 8.141218 Leu-Leu_RT5 CASNO:3303-31-9 C 12H 24N 2O 3 244.2 4.66 0.85 Cluster of 4-Trifluoromethylphenol_RT3 9.227668 9.200479 7.181521 8.897695 9.089739 9.669528 9.601044 9.488176 9.355395 9.936543 5.929819 7.437511 8.108784 8.339814 9.14572 9.131847 8.773478 9.574884 9.770197 9.596784 8.390267 8.392003 8.510747 Cluster of 4-Trifluoromethylphenol_RT3 INCHIKEY:BAYGVMXZJBFEMB-UHFFFAOYSA-N C 7H 5F 3O 162 9.33 0.38 4-Trifluoromethylphenol_RT3 9.227668 9.200479 7.181521 8.897695 9.089739 9.669528 9.601044 9.488176 9.355395 9.936543 5.929819 7.437511 8.108784 8.339814 9.14572 9.131847 8.773478 9.574884 9.770197 9.596784 8.390267 8.392003 8.510747 4-Trifluoromethylphenol_RT3 INCHIKEY:BAYGVMXZJBFEMB-UHFFFAOYSA-N C 7H 5F 3O 162 9.33 0.38 1-(Methylsulfanyl)-1-oxopropan-2-yl acetate_RT3 9.227668 9.200479 7.181521 8.897695 9.089739 9.666073 9.596588 9.486698 9.355395 9.933707 7.437511 8.108784 8.339814 9.081552 9.131847 8.773478 9.571386 9.755536 9.577796 8.390267 8.392003 8.506649 1-(Methylsulfanyl)-1-oxopropan-2-yl acetate_RT3 HMDB:HMDB36204 C 6H 10O 3S 162 9.37 0.21 Cluster of NCGC00385836-01!3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid 7.539637 7.571954 7.94689 8.202634 9.09056 7.793329 7.14057 7.636498 7.498599 7.898035 7.284052 6.904069 6.887623 Cluster of NCGC00385836-01!3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid INCHIKEY:NBQPHANHNTWDML-UJKBSQBPSA-N C 24H 22O 15 550.1 9.45 0 NCGC00385836-01!3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid 7.539637 7.571954 7.94689 8.202634 9.09056 7.793329 7.14057 7.636498 7.498599 7.898035 7.284052 6.904069 6.887623 NCGC00385836-01!3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid INCHIKEY:NBQPHANHNTWDML-UJKBSQBPSA-N C 24H 22O 15 550.1 9.45 0 BL II 6.849882 7.383626 BL II HMDB:HMDB39565 C 28H 22O 12 550.1 9.45 0.04 9,10,18-TriHOME(12)_RT1 9.282103 9.102659 5.730445 7.306844 7.911321 9.368775 8.321227 7.996228 9.294098 8.486764 9.332327 9.780074 9.354285 9.352229 9.68012 9.694514 8.810604 8.71976 8.856673 8.98956 8.489227 9,10,18-TriHOME(12)_RT1 INCHIKEY:NFBTXRAFZLIQAU-XBXARRHUSA-N C 18H 34O 5 330.2 1.45 0.08 Lysine_RT4 8.517818 8.316531 8.612959 8.569238 8.775087 9.005867 8.87764 8.824366 8.863076 8.57379 9.187113 7.157932 8.819319 9.042199 8.875465 8.811551 8.625999 9.074018 8.860082 8.76736 8.776201 9.206093 8.879169 8.656767 Lysine_RT4 INCHIKEY:KDXKERNSBIXSRK-YFKPBYRVSA-N C 6H 14N 2O 2 146.1 14.94 0.39 L-a-glutamyl-L-Lysine_RT1 7.546133 7.47578 7.190624 7.491269 7.564543 7.861472 7.35638 7.096946 7.493083 5.365752 6.924195 7.543993 7.931068 7.549516 8.111659 8.390608 8.455162 7.566478 8.013457 7.854944 7.746665 7.372397 7.555536 L-a-glutamyl-L-Lysine_RT1 HMDB:HMDB04207 C 11H 21N 3O 5 275.1 8.01 0.03 13-HOTE_RT1 9.435245 9.025573 9.446433 9.252832 9.453134 9.530074 8.590513 8.530361 9.342813 9.079696 9.115346 9.295779 9.231598 9.731342 9.330769 9.472464 9.879071 9.494423 9.052913 9.162112 9.124543 9.376639 9.224378 9.113272 13-HOTE_RT1 HMDB:HMDB10203 C 18H 30O 3 294.2 1.41 0.14 N-(1-Deoxy-1-fructosyl)valine_RT1 8.241405 8.392046 8.672079 8.467856 8.783162 8.538994 8.615163 8.666049 8.586304 8.475631 8.502616 8.29271 8.399477 8.740031 8.667784 9.272506 8.941747 8.785225 9.262006 9.07371 8.854105 9.107429 8.796955 8.368954 N-(1-Deoxy-1-fructosyl)valine_RT1 HMDB:HMDB37844 C 11H 21NO 7 279.1 9 0.01 Ethylvanillin glucoside_RT1 7.971626 7.873677 8.109477 8.066011 8.165574 7.925114 8.154855 8.067171 7.872238 7.86905 8.462937 8.170887 8.02369 8.000545 7.249691 7.81932 7.802012 7.726818 8.096692 7.929963 7.458072 8.114427 8.095263 8.060934 Ethylvanillin glucoside_RT1 HMDB:HMDB37682 C 15H 20O 8 328.1 7.48 0.22 Annuionone A_RT1 7.669192 7.792691 8.065955 7.920861 8.048031 8.305919 6.96036 6.706705 6.704254 7.215377 7.058961 7.444563 7.650891 8.048763 8.167113 7.579487 7.674542 7.868871 7.071013 6.961112 6.403283 6.54406 6.604375 7.185102 Annuionone A_RT1 HMDB:HMDB32679 C 13H 20O 3 224.1 1.44 0 L-Asparagine_RT2 9.594615 9.694714 9.6785 9.705425 10.05649 10.26318 9.764591 L-Asparagine_RT2 CASNO:70-47-3 C 4H 8N 2O 3 132.1 9.98 0.08 N-Acetylserine_RT3 8.945722 9.475897 9.259344 9.298953 9.217456 9.46586 9.309106 9.271897 9.274007 9.051397 9.155574 9.200022 9.188192 9.480403 9.206976 9.071655 9.131645 9.224098 8.615765 9.125302 8.955377 9.538551 9.266842 9.341908 N-Acetylserine_RT3 HMDB:HMDB02931 C 5H 9NO 4 147.1 10.02 0.09 Gambiriin A1_RT1 8.507491 9.219735 7.894512 9.70709 9.06522 8.479845 8.921801 5.864442 6.157847 9.248431 8.186023 9.012359 8.404591 Gambiriin A1_RT1 HMDB:HMDB38357 C 30H 28O 12 580.2 8.16 0.01 N6-Acetyl-5S-hydroxy-L-lysine_RT3 7.6494 7.755414 7.624507 7.831071 7.833471 7.701472 8.187356 8.672974 8.00684 7.941957 8.615939 7.832715 7.851047 7.883195 7.903319 8.370873 8.139617 7.967976 8.421558 8.14131 8.052132 8.286121 8.611681 7.80111 N6-Acetyl-5S-hydroxy-L-lysine_RT3 HMDB:HMDB33891 C 8H 16N 2O 4 204.1 9.63 0.04 3-Oxoglutaric acid_RT2 8.412134 8.692252 8.183818 8.154781 8.541412 8.472579 7.959376 7.949105 7.933555 8.085644 8.685937 8.225918 8.590263 8.595054 8.479145 7.75962 8.018123 8.694052 7.602268 8.030111 7.799377 7.994425 8.190041 7.892485 3-Oxoglutaric acid_RT2 HMDB:HMDB13701 C 5H 6O 5 146 10.03 0.04 LysoPC(16:0)_RT2 7.750716 7.645701 8.447458 7.528183 8.027657 7.854313 8.831697 8.817424 8.750419 8.660251 8.79715 8.506484 8.381177 8.087448 7.80555 7.723486 8.6662 8.713581 8.741833 8.674877 8.802559 LysoPC(16:0)_RT2 HMDB:HMDB10382 C 24H 50NO 7P 495.3 2.63 0.18 PC(18:0/18:2(9Z,12Z)) 7.655662 7.394761 7.263043 7.349255 7.54667 6.86181 7.956182 7.5885 8.244171 7.693492 7.652593 7.602094 7.444881 7.767743 7.21975 7.275874 8.533366 8.503791 7.19109 7.260943 PC(18:0/18:2(9Z,12Z)) HMDB:HMDB08039 C 44H 84NO 8P 785.6 1.43 0.83 6,7-dihydroxy-4-oxo-2-heptenoic acid_RT6 9.409328 9.468062 9.99764 9.461247 9.644902 9.566699 9.549027 9.414161 9.557737 9.424717 9.814845 9.515185 9.335815 9.947991 9.803449 9.952205 9.616086 9.53663 9.415623 9.781725 9.914392 9.63333 9.751093 9.598156 6,7-dihydroxy-4-oxo-2-heptenoic acid_RT6 INCHIKEY:HBKNKDDAXCBQRH-OWOJBTEDSA-N C 7H 10O 5 174.1 9.55 0.85 Arbutin 5.560527 7.790682 5.858003 8.467538 8.516678 8.59345 8.485862 8.585977 8.229148 7.90426 7.928605 8.140141 7.475389 7.675276 7.614155 8.593559 8.240791 8.414485 8.493787 8.248497 8.33137 Arbutin HMDB:HMDB29943 C 12H 16O 7 272.1 11.7 0 LysoPE(0:0/18:2(9Z,12Z))_RT1 7.836327 7.235898 7.701756 7.782312 8.228793 7.427316 7.994965 7.887569 8.678292 7.48753 7.512118 7.74567 7.860322 8.161324 8.166974 7.972063 8.411491 7.679439 7.750192 7.626888 8.035667 9.608744 8.619819 9.428274 LysoPE(0:0/18:2(9Z,12Z))_RT1 HMDB:HMDB11477 C 23H 44NO 7P 477.3 1.53 0 Cluster of 6-Hydroxykaempferol 6-methyl ether 3-(6''-p-coumaroylglucoside)_RT2 8.081716 7.95834 8.105592 Cluster of 6-Hydroxykaempferol 6-methyl ether 3-(6''-p-coumaroylglucoside)_RT2 INCHIKEY:QSWRVQDERAITMT-XTNUZKTHSA-N C 31H 28O 14 624.1 11.43 0.54 6-Hydroxykaempferol 6-methyl ether 3-(6''-p-coumaroylglucoside)_RT2 8.081716 7.95834 8.105592 6-Hydroxykaempferol 6-methyl ether 3-(6''-p-coumaroylglucoside)_RT2 INCHIKEY:QSWRVQDERAITMT-XTNUZKTHSA-N C 31H 28O 14 624.1 11.43 0.54 NCGC00384649-01!3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one_RT3 7.907425 7.835524 8.105592 NCGC00384649-01!3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one_RT3 INCHIKEY:PNBMEXOTFKNHLQ-PVZBESAUSA-N C 28H 32O 16 624.2 11.41 0.58 Gentisate aldehyde_RT3 8.378241 8.442493 8.228132 9.210805 8.828757 8.118233 8.671862 8.597244 7.531871 8.351977 8.513417 8.956209 8.44821 8.626376 8.686659 Gentisate aldehyde_RT3 HMDB:HMDB04062 C 7H 6O 3 138 9.54 0.15 9,10,18-TriHOME(12Z)_RT2 8.103132 8.070245 7.963285 7.902598 7.88333 8.110077 7.105268 6.29004 8.194028 7.058857 6.468698 8.188351 8.301836 7.953863 8.148297 8.275645 8.116701 7.563497 7.247746 7.323139 7.63458 7.074053 9,10,18-TriHOME(12Z)_RT2 INCHIKEY:NFBTXRAFZLIQAU-IYZIGIFBSA-N C 18H 34O 5 330.2 2.54 0.01 Phe-Pro 7.471204 7.335181 7.016261 7.176932 7.489003 7.426095 6.859861 6.999497 6.621827 6.768176 7.051748 7.216433 7.202511 8.437476 7.124845 7.584903 7.744804 7.695285 6.626369 7.445383 7.452235 7.520745 7.420784 7.729938 Phe-Pro INCHIKEY:WEQJQNWXCSUVMA-UHFFFAOYSA-N C 14H 18N 2O 3 262.1 7.09 0.16 Vitexin 6''-O-malonyl 2''-O-xyloside_RT1 8.684359 8.887337 8.001904 8.638236 8.618144 6.85515 5.519711 5.971971 5.936628 8.364257 8.500597 8.736897 7.911866 7.208037 7.58701 6.12236 6.603998 Vitexin 6''-O-malonyl 2''-O-xyloside_RT1 INCHIKEY:QCKLWMZDBAKXMG-GVXLPPOCSA-N C 29H 30O 17 650.1 9.47 0.01 N6-Carbamoyl-L-threonyladenosine_RT2 7.81424 7.75324 7.755264 7.756869 7.875766 8.020965 7.77318 7.750523 7.823996 8.046691 7.988744 8.03412 7.893698 7.618031 7.750871 7.837564 7.922136 8.003208 7.97452 8.022897 7.804084 8.299619 8.071227 7.919147 N6-Carbamoyl-L-threonyladenosine_RT2 HMDB:HMDB41623 C 15H 20N 6O 8 412.1 8.83 0.01 alpha-Furyl methyl diketone_RT2 8.833014 8.693596 8.726938 8.739618 8.727333 8.665978 8.351288 8.804543 8.670829 8.662568 8.706731 8.496898 8.03615 8.556118 9.003156 8.532993 8.574976 8.600629 8.286111 8.302596 alpha-Furyl methyl diketone_RT2 HMDB:HMDB32920 C 7H 6O 3 138 8.14 0 3-O-Methylniveusin A_RT1 7.761976 7.446682 7.548036 9.159198 9.176897 8.885321 9.083881 9.738214 9.023641 7.93021 8.139592 8.084699 8.8569 8.733248 8.714447 9.604868 8.74941 8.593263 9.771162 9.480134 9.434164 3-O-Methylniveusin A_RT1 HMDB:HMDB39084 C 21H 28O 8 408.2 8.63 0 2-Benzofurancarboxaldehyde_RT4 8.281115 7.379449 8.798903 7.826321 8.387635 8.394259 8.550031 8.657658 8.529881 8.390349 8.843638 8.197143 8.447251 8.441092 8.812862 8.296364 8.377502 8.88916 8.795752 8.600557 2-Benzofurancarboxaldehyde_RT4 HMDB:HMDB33183 C 9H 6O 2 146 9.33 0.01 (3S)-3,6-Diaminohexanoate_RT3 5.278457 5.655266 6.134116 7.02491 7.415227 7.561603 7.226651 6.197785 8.257932 7.486094 7.643206 7.664921 7.191084 8.543343 7.650111 6.63023 6.773418 7.522794 7.870039 8.503853 8.36993 (3S)-3,6-Diaminohexanoate_RT3 HMDB:HMDB12114 C 6H 14N 2O 2 146.1 14.93 0 Vitexin 7-O-sulfate_RT2 8.962154 9.484618 9.414762 9.175888 8.790054 9.029959 5.627553 8.490243 9.068646 8.647365 8.116669 8.803225 5.924078 Vitexin 7-O-sulfate_RT2 INCHIKEY:MXMSFDUOWABTRB-SZSUEBNWSA-N C 21H 20O 13S 512.1 2.68 0 N-(1-Deoxy-1-fructosyl)phenylalanine 7.450511 7.525979 8.048946 7.181167 8.061367 7.694659 7.217357 6.742256 7.539889 6.660099 6.773233 5.533906 7.875954 8.246558 8.436636 8.190062 8.016794 7.711671 7.790597 8.608673 8.554159 7.483717 7.418231 6.80781 N-(1-Deoxy-1-fructosyl)phenylalanine HMDB:HMDB37846 C 15H 21NO 7 327.1 8.19 0 Isorhamnetin 3-(6''-malonylglucoside) 8.365932 8.317378 8.325423 8.513947 8.499371 8.506347 7.4871 7.367878 7.329123 7.423531 8.443865 8.075178 8.471875 8.542058 8.399312 8.329187 7.796709 7.749393 Isorhamnetin 3-(6''-malonylglucoside) HMDB:HMDB38820 C 25H 24O 15 564.1 8.52 0 CITRATE_RT8 8.274412 8.906219 8.581035 8.749444 9.289851 CITRATE_RT8 INCHIKEY:KRKNYBCHXYNGOX-UHFFFAOYSA-N C 6H 8O 7 192 13.03 0.48 D-Linalool 3-(6''-malonylglucoside)_RT2 7.348195 7.284111 7.404233 7.271387 7.040112 7.8174 6.206395 6.491703 6.248069 6.675176 7.290837 D-Linalool 3-(6''-malonylglucoside)_RT2 HMDB:HMDB40729 C 19H 30O 9 402.2 8.39 0 2-O-(Z-p-Hydroxycinnamoyl)-(x)-glyceric acid_RT2 8.041916 8.324952 7.986704 8.108993 8.268552 8.582957 7.822535 7.522569 7.889186 7.85646 7.639045 7.515047 7.945283 7.820856 8.283984 8.821411 8.495794 8.665646 7.680249 7.555817 7.599988 7.772163 7.581472 7.624634 2-O-(Z-p-Hydroxycinnamoyl)-(x)-glyceric acid_RT2 HMDB:HMDB41195 C 12H 12O 6 252.1 9.58 0.18 Phloretin xylosyl-galactoside_RT3 8.049656 8.081675 6.958084 8.139457 7.133683 7.959906 6.253865 5.939689 8.219417 8.082339 7.720072 7.243951 7.419087 6.780781 5.985798 Phloretin xylosyl-galactoside_RT3 HMDB:HMDB29252 C 26H 32O 14 568.2 8.7 0 3,5-Dicaffeoyl-4-succinoylquinic acid_RT3 7.786919 7.353293 7.22097 7.363929 7.535665 8.114794 7.107403 7.628373 7.569346 3,5-Dicaffeoyl-4-succinoylquinic acid_RT3 HMDB:HMDB29903 C 29H 28O 15 616.1 8.86 0.51 Cluster of Avocadene 2-acetate 7.750903 7.679043 7.865524 7.520526 7.643958 7.854593 6.894814 7.556425 7.044285 6.368413 5.833402 6.943905 7.671302 6.988281 8.46698 7.888037 7.809524 6.75168 6.828022 6.949484 7.369282 7.010072 6.750574 Cluster of Avocadene 2-acetate HMDB:HMDB31044 C 19H 36O 4 328.3 1.4 0.08 Avocadene 2-acetate 7.642908 7.529631 7.419802 7.3316 7.448384 7.758086 6.835002 7.546485 7.012614 6.368413 6.730259 7.517366 6.974057 8.338306 7.821403 7.706745 6.75168 6.790274 6.949484 7.369282 7.010072 6.750574 Avocadene 2-acetate HMDB:HMDB31044 C 19H 36O 4 328.3 1.4 0.14 MG(16:1(9Z)/0:0/0:0) 7.750903 7.679043 7.865524 7.520526 7.643958 7.854593 6.894814 7.556425 7.044285 6.368413 5.833402 6.943905 7.671302 6.988281 8.46698 7.888037 7.809524 6.75168 6.828022 6.949484 7.369282 7.010072 6.750574 MG(16:1(9Z)/0:0/0:0) HMDB:HMDB11565 C 19H 36O 4 328.3 1.42 0.08 N-Gluconyl ethanolamine_RT2 7.597666 7.732724 7.729555 7.730549 7.890378 7.798398 7.970666 8.001268 7.986107 7.918759 7.965141 8.617415 7.725862 7.655446 7.668901 7.983414 8.245427 7.651301 7.9183 7.676855 7.664355 8.034684 8.059658 7.989117 N-Gluconyl ethanolamine_RT2 HMDB:HMDB32293 C 8H 17NO 7 239.1 10.92 0.05 Cluster of Kaempferide 3-alpha-L-arabinopyranoside_RT7 6.410389 5.934966 8.703296 5.385059 6.889606 7.677217 Cluster of Kaempferide 3-alpha-L-arabinopyranoside_RT7 INCHIKEY:CFLKADWQQCOPAV-DMRJKJLGSA-N C 21H 20O 10 432.1 11.77 0.46 Kaempferide 3-alpha-L-arabinopyranoside_RT7 6.410389 5.934966 8.703296 5.385059 6.889606 7.677217 Kaempferide 3-alpha-L-arabinopyranoside_RT7 INCHIKEY:CFLKADWQQCOPAV-DMRJKJLGSA-N C 21H 20O 10 432.1 11.77 0.46 17-Beta-Estradiol-3,17-beta-sulfate_RT1 8.703296 17-Beta-Estradiol-3,17-beta-sulfate_RT1 HMDB:HMDB41620 C 18H 24O 8S 2 432.1 11.61 0.85 Cluster of PE(16:0/18:2(9Z,12Z))_RT1 7.811762 7.712661 7.971277 7.404808 7.487118 7.768211 7.046203 7.783396 7.710149 8.55377 7.236197 7.103418 8.209137 7.846539 8.001654 7.949497 8.00448 7.992457 7.886419 8.573307 8.554799 7.025277 6.925638 6.576387 Cluster of PE(16:0/18:2(9Z,12Z))_RT1 HMDB:HMDB08928 C 39H 74NO 8P 715.5 1.23 0.01 PE(16:0/18:2(9Z,12Z))_RT1 7.811762 7.712661 7.971277 7.404808 7.487118 7.768211 7.046203 7.783396 7.710149 8.55377 7.236197 7.103418 8.209137 7.846539 8.001654 7.949497 8.00448 7.992457 7.886419 8.573307 8.554799 7.025277 6.925638 6.576387 PE(16:0/18:2(9Z,12Z))_RT1 HMDB:HMDB08928 C 39H 74NO 8P 715.5 1.23 0.01 DGTS 33:5 7.811762 7.712661 7.659696 7.404808 7.487118 7.768211 6.353468 7.707106 7.627691 7.973657 6.964284 5.952129 7.664379 7.84205 7.747844 7.949497 7.849 7.877386 7.818106 8.196877 7.899673 6.760945 6.879537 5.796358 DGTS 33:5 INCHIKEY:GFZLBNZUPIGWJH-VCDWWKQXSA-N C 43H 73NO 7 715.5 1 0.01 Astragalin_RT5 9.298059 9.804114 9.734491 9.771235 9.858614 8.478509 8.864675 8.063848 9.946078 9.919897 9.043212 9.457943 9.346291 7.857446 8.147486 8.611209 8.095104 8.467415 7.911715 Astragalin_RT5 CASNO:480-10-4 C 21H 20O 11 448.1 10.72 0.09 Lupeol acetate_RT1 6.270371 7.758484 5.887075 7.90873 7.892213 7.889657 8.196003 6.306697 8.134816 7.881974 5.029327 8.213012 8.218522 8.127559 8.225595 8.497375 8.37227 7.65376 8.134319 8.415058 Lupeol acetate_RT1 INCHIKEY:ODSSDTBFHAYYMD-YOJQYFTNSA-N C 32H 52O 2 468.4 1.14 0 8-Hydroxyluteolin 8,3'-dimethyl ether 7-glucoside_RT4 8.611046 8-Hydroxyluteolin 8,3'-dimethyl ether 7-glucoside_RT4 INCHIKEY:XXUHDKDDHQURGH-HKVUYSFSSA-N C 23H 24O 12 492.1 6.53 0.34 Pseudouridine_RT2 7.783188 7.721892 8.160606 7.453299 8.06206 7.810396 6.947661 7.152412 7.417949 6.750444 7.175292 6.920751 7.431036 7.638081 7.249031 7.416434 8.465932 8.567133 7.64572 8.165847 8.83011 7.570064 8.381554 Pseudouridine_RT2 HMDB:HMDB00767 C 9H 12N 2O 6 244.1 8.51 0.03 L-Formylkynurenine_RT2 6.291527 7.229854 7.390299 7.638269 6.723922 9.165622 9.179557 9.142115 8.097775 8.23556 8.917694 7.370938 9.183798 7.613287 8.514558 9.256388 9.287795 8.251015 7.817616 7.95741 8.351957 8.245417 9.426963 L-Formylkynurenine_RT2 HMDB:HMDB60485 C 11H 12N 2O 4 236.1 8.7 0 1-(Malonylamino)cyclopropanecarboxylic acid_RT2 7.388915 7.535016 7.18885 7.65497 7.975085 7.77143 7.293602 7.347692 7.590077 7.798141 7.611876 8.051105 7.410541 7.203548 7.394727 8.048637 7.783819 8.037105 7.681402 7.892318 7.842368 7.890402 7.787211 7.868989 1-(Malonylamino)cyclopropanecarboxylic acid_RT2 HMDB:HMDB31700 C 7H 9NO 5 187 10.15 0 Cluster of 3,4,2',4',6',beta-Hexahydroxychalcone 2'-glucoside_RT4 8.658084 8.422856 9.317596 9.359302 8.630649 8.847884 8.554041 8.675701 8.419515 8.864337 8.876897 8.693254 8.745749 9.050917 9.16679 8.881121 8.70882 9.083299 8.439898 8.558361 8.596981 8.773123 8.895327 9.045163 Cluster of 3,4,2',4',6',beta-Hexahydroxychalcone 2'-glucoside_RT4 INCHIKEY:AXEJJDWPMKPXLE-PJLDDUQVSA-N C 21H 22O 12 466.1 10.71 0.42 3,4,2',4',6',beta-Hexahydroxychalcone 2'-glucoside_RT4 8.658084 8.422856 9.317596 9.359302 8.470838 8.817388 7.434952 8.745749 9.050917 9.159792 8.271093 7.975285 8.966524 7.519795 8.074509 3,4,2',4',6',beta-Hexahydroxychalcone 2'-glucoside_RT4 INCHIKEY:AXEJJDWPMKPXLE-PJLDDUQVSA-N C 21H 22O 12 466.1 10.71 0 Silymonin_RT2 8.119012 7.679195 8.554041 8.675701 8.419515 8.84787 8.876897 8.693254 7.370466 8.758805 8.494693 8.455784 8.439898 8.516685 8.441905 8.773123 8.895327 9.045163 Silymonin_RT2 INCHIKEY:LNLXUVRWFZAUFM-KNQGUNCGSA-N C 25H 22O 9 466.1 10.23 0 (-)-Epicatechin 7-O-glucuronide_RT3 8.119012 7.679195 8.554041 8.675701 8.419515 8.84787 8.753221 8.693254 7.370466 8.758805 8.620138 8.455784 8.439898 8.516685 8.441905 8.773123 8.895327 9.045163 (-)-Epicatechin 7-O-glucuronide_RT3 HMDB:HMDB41729 C 21H 22O 12 466.1 10.26 0 3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide_RT1 7.74624 8.07004 8.377742 7.997678 8.310779 8.488699 8.611763 5.864813 8.386914 7.024805 6.696739 7.432057 7.56739 7.91539 8.132566 8.128478 8.6719 8.596244 7.381361 7.838181 8.207063 8.284671 8.019785 7.498323 3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide_RT1 HMDB:HMDB39948 C 8H 16N 2O 4 204.1 8.25 0.3 Cluster of Galactosyl 4-hydroxyproline_RT2 6.478257 6.774785 7.635302 7.174214 7.315586 8.232362 8.248707 8.256777 7.972642 8.772309 7.665716 7.023369 7.545925 7.759303 8.034173 7.750369 7.706798 8.205297 7.837814 8.168616 8.424619 8.419616 8.31044 Cluster of Galactosyl 4-hydroxyproline_RT2 HMDB:HMDB29353 C 11H 19NO 8 293.1 9.48 0 Galactosyl 4-hydroxyproline_RT2 6.478257 6.774785 7.635302 7.174214 7.315586 8.232362 8.248707 8.256777 7.972642 8.772309 7.665716 7.023369 7.545925 7.759303 8.034173 7.750369 7.706798 8.205297 7.837814 8.168616 8.424619 8.419616 8.31044 Galactosyl 4-hydroxyproline_RT2 HMDB:HMDB29353 C 11H 19NO 8 293.1 9.48 0 Glutamyl-Phenylalanine_RT2 5.754249 6.202922 7.433489 6.862044 6.88866 8.21775 8.248707 8.234199 7.959196 8.772309 7.665716 7.023369 7.538565 7.646857 7.769538 7.39484 7.294324 8.157833 7.837814 8.168616 8.424619 8.419616 8.31044 Glutamyl-Phenylalanine_RT2 HMDB:HMDB28826 C 14H 17N 2O 5 293.1 9.7 0 Trp(Dioxidation)-Gly 6.387388 6.639296 7.205462 6.884045 7.112039 6.752016 6.961443 6.456747 5.771322 7.117449 7.501431 7.497756 7.494376 7.220363 Trp(Dioxidation)-Gly INCHIKEY:BZQNDERXIFZEHW-UHFFFAOYSA-N C 13H 15N 3O 5 293.1 9.25 0.3 Sucrose_RT2 8.790564 9.482763 9.139538 9.403625 9.182337 Sucrose_RT2 CASNO:57-50-1 C 12H 22O 11 342.1 10.11 0.06 8-Hydroxydaidzein_RT2 9.285557 9.214186 7.86812 9.513165 7.646574 9.006682 6.132262 5.598738 7.623798 8.448383 7.612084 9.300707 7.361629 8.663687 7.005629 6.083518 8-Hydroxydaidzein_RT2 HMDB:HMDB33860 C 15H 10O 5 270.1 8.19 0 Valyl-Gamma-glutamate_RT1 8.136736 8.395782 7.922856 8.144485 8.218078 8.649611 7.459282 8.019445 8.363911 8.251431 7.181356 7.015611 8.038956 8.431826 8.058797 8.824565 9.039557 8.741591 7.966058 8.290581 8.675292 8.624823 7.883901 Valyl-Gamma-glutamate_RT1 HMDB:HMDB29141 C 10H 19N 3O 4 245.1 7.86 0.1 Leu-Leu_RT7 7.738262 8.278694 8.086205 8.197751 Leu-Leu_RT7 CASNO:3303-31-9 C 12H 24N 2O 3 244.2 7.18 0.02 PA(18:2(9Z,12Z)/0:0) 7.951123 8.039639 8.228552 8.444042 8.650978 8.21475 8.136958 8.169303 8.593102 8.337558 8.225059 7.715094 8.765234 8.924453 7.663039 9.294679 8.591869 8.236868 8.311198 8.245588 8.437146 8.483711 8.187225 8.277087 PA(18:2(9Z,12Z)/0:0) INCHIKEY:ZQTAMPRZFOOEEP-KKFOGOCZSA-N C 21H 39O 7P 434.2 7.21 0.57 Melibiitol_RT6 8.26884 7.878946 8.317489 8.254558 7.853588 8.353292 10.32001 6.818592 10.21919 10.62694 10.19238 8.425857 8.071534 8.466058 8.289896 8.496543 8.364802 9.892096 7.244413 7.200618 6.124746 6.015678 6.35407 Melibiitol_RT6 HMDB:HMDB06791 C 12H 24O 11 344.1 10.38 0.01 Ala-Pro_RT3 8.547051 8.529928 8.502663 8.066292 8.682317 8.723295 8.535007 8.386303 8.505371 8.627623 8.683233 8.342988 8.430299 8.709648 8.474428 8.811651 8.837913 8.853343 8.725762 8.692993 8.540833 8.740563 8.448365 8.409464 Ala-Pro_RT3 CASNO:13485-59-1 C 8H 14N 2O 3 186.1 9.69 0.32 Pipecolic acid_RT4 8.84203 8.944931 9.81752 8.993756 9.108537 9.467683 8.965641 8.75868 9.616768 9.256732 9.08949 8.990147 8.977587 8.825363 9.898814 9.646587 9.082763 9.170492 9.109128 Pipecolic acid_RT4 HMDB:HMDB00070 C 6H 11NO 2 129.1 8.84 0.25 (3S,6S)-3-Hydroxy-1,7-dioxaspiro[5.5]undecane_RT1 8.51473 8.420786 8.161351 8.513948 8.18454 8.572121 6.61267 7.573019 8.015287 7.912895 8.459508 8.156794 8.144577 8.696603 8.084161 8.026713 8.655749 8.741998 8.190437 8.035054 8.060476 8.366997 8.457267 8.129681 (3S,6S)-3-Hydroxy-1,7-dioxaspiro[5.5]undecane_RT1 INCHIKEY:PSXHJXYOZUWYQY-IUCAKERBSA-N C 9H 16O 3 172.1 1.44 0.04 Distichonic acid A_RT2 8.845631 9.135368 9.378161 9.398003 9.605755 9.4033 9.393488 10.17028 9.245905 10.26336 10.64103 10.20147 9.418117 10.49523 10.05964 10.10481 9.851686 9.767502 9.903804 10.44863 10.16851 10.4035 9.070751 10.37642 Distichonic acid A_RT2 HMDB:HMDB38752 C 10H 18N 2O 8 294.1 9.97 0.02 N-gamma-L-Glutamyl-L-phenylalanine_RT1 7.385823 7.66904 7.232656 8.257597 8.188456 8.246775 8.246693 8.443087 8.301147 7.41457 5.849142 6.367474 7.716121 6.570528 8.159352 6.572069 7.173288 8.247633 8.21349 N-gamma-L-Glutamyl-L-phenylalanine_RT1 HMDB:HMDB29562 C 14H 18N 2O 5 294.1 8.25 0.01 3,4-Dihydroxyphenylacetone_RT1 8.09497 7.997076 8.094859 7.997763 7.896054 8.065468 7.808924 7.577718 8.000548 7.947556 7.272597 7.929554 7.737106 7.995052 6.788125 7.934095 7.936536 7.968646 7.999867 7.614752 7.059519 7.978966 7.86839 7.295511 3,4-Dihydroxyphenylacetone_RT1 HMDB:HMDB31132 C 9H 10O 3 166.1 1.46 0.57 2-Hydroxy-2-(2-oxopropyl)butanedioic acid_RT3 8.00998 8.159045 8.108416 7.586407 8.245302 8.159494 7.218018 7.745897 8.073606 7.353221 7.385039 7.454074 7.771351 7.81276 7.985029 8.098149 7.65933 8.048397 7.181368 8.080986 8.04503 7.494447 7.888135 7.360248 2-Hydroxy-2-(2-oxopropyl)butanedioic acid_RT3 HMDB:HMDB59927 C 7H 10O 6 190 9.51 0.12 Caffeic acid_RT4 7.367384 9.026524 Caffeic acid_RT4 CASNO:331-39-5 C 9H 8O 4 180 10.71 0.36 Lactose 6-phosphate_RT3 7.50863 8.046118 7.938363 8.251112 8.467383 8.055881 8.076892 7.897169 8.484197 8.25246 7.785079 8.332341 8.426651 8.4117 8.602766 8.156214 8.134146 8.36332 8.347727 8.606503 8.285821 7.994528 7.899817 Lactose 6-phosphate_RT3 HMDB:HMDB06789 C 12H 23O 14P 422.1 10.82 0.04 D-Alanyl-D-alanine_RT5 5.108996 7.930575 7.974851 7.898762 8.04497 5.948899 8.320282 8.1311 8.311975 7.141534 8.520721 7.62656 7.814042 7.998884 7.971589 8.376252 8.480843 8.44336 8.46428 8.079103 8.023241 8.124315 6.246232 8.008309 D-Alanyl-D-alanine_RT5 HMDB:HMDB03459 C 6H 12N 2O 3 160.1 9.39 0.32 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_RT1 6.823476 6.952541 5.991417 8.964653 7.032251 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_RT1 INCHIKEY:OFKKUHQXUNAUKP-FYVHZATOSA-N C 28H 32O 15 608.2 7.49 0.59 NCGC00347880-02!2-[2-[(2-acetamido-4-methylpentanoyl)amino]propanoylamino]-3-hydroxypropanoic acid 7.686904 7.709315 7.549793 7.622642 7.735029 7.786228 8.087252 7.749783 7.578135 7.916732 8.303854 7.764997 7.131047 7.770011 7.811291 8.177866 8.239594 8.238846 8.031339 8.039632 8.015359 8.134418 7.782045 7.708854 NCGC00347880-02!2-[2-[(2-acetamido-4-methylpentanoyl)amino]propanoylamino]-3-hydroxypropanoic acid INCHIKEY:OSDHWYZIXWDLGD-UHFFFAOYSA-N C 14H 25N 3O 6 331.2 9.2 0.02 5,7,2',5'-Tetrahydroxy-3,6,8,4'-tetramethoxyflavone_RT2 7.843777 7.632604 6.747319 8.389895 7.869267 5.747357 6.054183 6.572348 5.924685 7.690346 6.634305 6.562234 5.710585 5.454007 5,7,2',5'-Tetrahydroxy-3,6,8,4'-tetramethoxyflavone_RT2 INCHIKEY:BRNBFKHZIKZGBL-UHFFFAOYSA-N C 19H 18O 10 406.1 10.5 0.03 3-Aminoadipic acid_RT11 8.374793 8.879062 8.740242 8.586153 8.118469 7.71232 10.03102 8.500092 8.369026 9.157134 7.487197 10.19294 8.291504 9.074603 8.893019 3-Aminoadipic acid_RT11 CASNO:40967-78-0 C 6H 11NO 4 161.1 9.72 0.48 N-(1-Deoxy-1-fructosyl)leucine 8.174047 8.273408 8.482182 8.088346 8.647542 8.509779 8.159376 8.110982 8.376478 7.983533 7.969941 7.970381 8.606117 8.734144 8.720785 9.022324 8.679872 8.70153 8.902343 9.059211 8.72776 8.693256 8.450861 8.277416 N-(1-Deoxy-1-fructosyl)leucine HMDB:HMDB37840 C 12H 23NO 7 293.1 8.42 0 nicotiflorin_RT4 9.390656 9.00769 8.730862 10.50949 9.061521 8.509076 8.746746 nicotiflorin_RT4 INCHIKEY:RTATXGUCZHCSNG-QHWHWDPRSA-N C 27H 30O 15 594.2 9.64 0.66 8-C-Methylquercetin 3-methyl ether_RT2 6.054709 7.81313 7.850777 8.188992 7.582039 7.959448 7.90545 7.405301 7.845811 8.313192 8.352213 8-C-Methylquercetin 3-methyl ether_RT2 INCHIKEY:SAQWNSJWKCJGKQ-UHFFFAOYSA-N C 17H 14O 7 330.1 2.7 0.04 3-Deoxyarabinohexonic acid_RT6 7.166768 8.581151 7.742922 3-Deoxyarabinohexonic acid_RT6 HMDB:HMDB00346 C 6H 12O 6 180.1 11.19 0.44 5-OXO-D-PROLINE_RT4 9.656633 9.512548 9.597309 9.600676 9.630879 7.296836 9.442652 9.619118 9.480168 5-OXO-D-PROLINE_RT4 INCHIKEY:ODHCTXKNWHHXJC-UHFFFAOYSA-N C 5H 7NO 3 129 9.79 0.01 Allantoin_RT1 5.280541 6.217728 7.516991 7.430281 7.039279 7.3849 8.122331 7.798796 6.095428 6.647329 6.933612 6.706161 7.35609 7.513055 7.500991 7.867978 8.163456 8.428834 Allantoin_RT1 HMDB:HMDB00462 C 4H 6N 4O 3 158 8.93 0 Apigenin 7-(6''-malonylneohesperidoside)_RT1 5.483093 6.644339 6.615441 6.810203 7.800716 7.077224 6.018715 5.754673 6.101863 6.263294 6.824485 6.389477 Apigenin 7-(6''-malonylneohesperidoside)_RT1 INCHIKEY:FZDRRQITRWLLCV-FDUHKKDTSA-N C 30H 32O 17 664.2 7.77 0 dihydroquercetin_RT1 9.421366 9.722168 9.320128 9.219201 9.229717 8.883593 8.414805 8.275562 9.322728 9.005859 9.311391 7.271139 9.088919 8.828056 9.148684 8.622448 8.729485 7.822867 8.34542 dihydroquercetin_RT1 INCHIKEY:CXQWRCVTCMQVQX-UHFFFAOYSA-N C 15H 12O 7 304.1 8.28 0.5 Patuletin 3-(6''-acetylglucoside)_RT3 7.836802 7.780304 8.403082 8.550234 8.398219 8.139613 8.160307 7.742669 8.354624 7.890584 7.638736 6.716731 Patuletin 3-(6''-acetylglucoside)_RT3 INCHIKEY:UZMXXPUWSOLRLS-ZVGLWFMDSA-N C 24H 24O 14 536.1 9.8 0 Lys-Ile_RT1 8.125853 6.656753 6.892582 6.241163 6.45997 7.177281 6.88692 6.461063 6.898461 6.850546 6.958538 6.427167 5.738356 7.401858 7.364061 8.117751 7.599267 7.499036 7.073833 7.50091 7.537714 7.475146 6.788219 7.900623 Lys-Ile_RT1 INCHIKEY:FMIIKPHLJKUXGE-UHFFFAOYSA-N C 12H 25N 3O 3 259.2 9.3 0.16 Val-Asn 8.224711 8.106217 8.11324 8.06954 8.11234 8.34835 7.993842 6.543041 8.011902 8.188581 6.71778 7.733392 7.409013 7.864389 7.541907 8.478459 8.795244 8.744525 8.464895 7.850411 7.811983 7.81546 7.479306 7.78616 Val-Asn INCHIKEY:WITCOKQIPFWQQD-UHFFFAOYSA-N C 9H 17N 3O 4 231.1 8.59 0.1 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid_RT1 7.450063 7.719093 7.397259 7.8444 5.76516 7.480364 7.364937 7.867196 2-Methyl-2-[(1-oxo-2-propenyl)amino]-1-propanesulfonic acid_RT1 HMDB:HMDB31200 C 7H 13NO 4S 207.1 7.43 0.12 5,2',5'-Trihydroxyflavone_RT3 7.891981 8.02912 8.202343 8.171218 7.892581 8.056469 7.805811 7.231736 7.849522 7.813772 7.431875 7.667259 7.847347 7.464339 7.546286 7.749341 7.740767 7.351059 7.534097 7.530894 7.711735 7.577996 6.578336 5.887523 5,2',5'-Trihydroxyflavone_RT3 INCHIKEY:NAEHVPAKHDOTSP-UHFFFAOYSA-N C 15H 10O 5 270.1 9.2 0 Cluster of NCGC00385375-01!8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one_RT3 7.505088 9.884207 8.655591 7.709468 Cluster of NCGC00385375-01!8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one_RT3 INCHIKEY:RQLWDYSEFWBFBP-HFSMFUKASA-N C 26H 28O 15 580.1 11.5 0.02 NCGC00385375-01!8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one_RT3 7.505088 9.884207 8.655591 7.709468 NCGC00385375-01!8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one_RT3 INCHIKEY:RQLWDYSEFWBFBP-HFSMFUKASA-N C 26H 28O 15 580.1 11.5 0.02 Prunin 6''-p-coumarate_RT4 8.655591 7.709468 Prunin 6''-p-coumarate_RT4 INCHIKEY:PLORCKNHUZJPKH-OQMWYOKPSA-N C 30H 28O 12 580.2 11.73 0.4 Epicatechin_RT5 9.120239 9.173562 9.124125 8.88133 8.885962 8.705826 9.729614 9.541249 9.384352 8.626084 8.709861 8.606622 8.891807 8.757765 8.436885 6.640872 Epicatechin_RT5 HMDB:HMDB01871 C 15H 14O 6 290.1 11.16 0.03 Citbismine C_RT3 8.500751 7.428794 8.827419 7.848766 7.94325 Citbismine C_RT3 HMDB:HMDB41435 C 37H 36N 2O 11 684.2 10.67 0.25 Poly-N-acetyllactosamine_RT1 8.544827 8.269951 8.616352 8.500583 8.561827 8.581273 8.532495 7.21874 8.31638 8.72319 8.795213 8.100196 10.041 9.277213 8.210543 8.809856 8.754767 8.996161 8.600299 10.32604 8.072737 8.097749 8.052359 9.861677 Poly-N-acetyllactosamine_RT1 HMDB:HMDB06583 C 14H 25NO 11 383.1 9.65 0.5 Piracetam_RT2 8.8669 8.858265 8.896099 8.930264 8.844954 8.983072 8.332966 8.696289 8.818968 6.907627 7.049545 9.077377 8.913069 9.034067 8.81517 8.721535 8.780653 7.202352 7.080416 8.890389 8.788603 8.85005 8.649172 6.924518 Piracetam_RT2 CASNO:7491-74-9 C 6H 10N 2O 2 142.1 1.57 0.29 D-GLUCURONIC ACID_RT4 8.21915 8.666771 8.540181 8.346217 7.998211 8.184571 8.088844 8.903313 8.548067 8.915379 8.07272 8.479841 8.007512 8.529637 D-GLUCURONIC ACID_RT4 INCHIKEY:AEMOLEFTQBMNLQ-UHFFFAOYSA-N C 6H 10O 7 194 9.88 0.24 Adenosine_RT1 10.1041 10.0084 10.16181 9.980399 10.10753 10.21558 9.799402 10.10306 9.906667 10.18359 10.12302 10.05625 10.33629 9.943699 9.847488 9.327497 9.255589 10.45074 10.31309 Adenosine_RT1 CASNO:58-61-7 C 10H 13N 5O 4 267.1 7.08 0.03 Aegelinol_RT1 8.277938 8.393113 8.085238 8.391754 8.075513 8.003463 7.571396 6.690131 7.441822 6.712827 8.20938 8.029367 8.244771 7.880684 8.095879 7.633724 7.858726 7.676157 7.586484 5.53496 Aegelinol_RT1 HMDB:HMDB33914 C 14H 14O 4 246.1 8.14 0 7,3',4'-Trihydroxyflavone 7-galactoside_RT6 6.659647 7.273132 7.506289 7.325281 7.286881 7.611853 6.933988 7.048587 8.003736 6.669785 6.928905 7.306882 7.931534 7.324419 7.653317 7.898945 7.385739 6.044396 6.223286 5.579999 7.317935 6.645508 7,3',4'-Trihydroxyflavone 7-galactoside_RT6 INCHIKEY:IVCZEZUJCMWBBR-QQVZOVBDSA-N C 21H 20O 10 432.1 11.08 0.45 Cluster of Argininosuccinic acid 7.548337 7.61173 7.941218 7.741627 8.023364 8.378596 8.06447 8.195255 7.867096 7.743309 7.470226 7.341735 8.580842 10.29585 8.759486 8.397388 7.392097 8.031044 7.53586 7.866834 7.824981 7.846386 7.772115 7.723551 Cluster of Argininosuccinic acid INCHIKEY:WSQWJAOQSDPYTD-BQBZGAKWSA-N C 10H 18N 4O 6 290.1 10.29 0 Argininosuccinic acid 7.409908 7.551089 7.709965 7.71898 7.493512 8.358838 8.00557 8.186724 7.720987 7.678357 7.470226 7.335482 8.353289 8.506109 8.462846 8.029996 6.913741 8.016264 6.138153 7.866834 7.643741 7.706939 7.766078 7.723551 Argininosuccinic acid INCHIKEY:WSQWJAOQSDPYTD-BQBZGAKWSA-N C 10H 18N 4O 6 290.1 10.29 0.12 5-O-Methylvisamminol_RT1 6.984403 6.726743 7.558283 6.44758 7.871416 7.083197 7.186069 6.530852 7.368204 6.886042 5.496927 8.301844 10.28969 8.510452 8.204714 7.392097 7.178171 7.53586 5.916419 7.378771 7.309504 6.133826 5-O-Methylvisamminol_RT1 INCHIKEY:DGFLRNOCLJGHLY-ZDUSSCGKSA-N C 16H 18O 5 290.1 10.02 0 N-Succinyl-L,L-2,6-diaminopimelate 6.984403 6.726743 7.354159 6.44758 7.763593 7.026716 7.167689 6.48422 7.322981 6.886042 5.496927 8.012607 7.831945 8.192483 7.986086 7.216622 6.555568 7.518121 7.357977 7.285152 5.912086 N-Succinyl-L,L-2,6-diaminopimelate HMDB:HMDB12267 C 11H 18N 2O 7 290.1 9.75 0.07 5,6-Dihydro-11-methoxyyangonin_RT2 7.409908 7.551089 7.70907 7.71898 7.493512 8.356022 8.002834 8.185746 7.701494 7.678357 7.470226 7.335482 8.256601 8.444592 8.399376 7.951644 7.965379 7.861938 7.632567 7.697351 7.76201 7.723551 5,6-Dihydro-11-methoxyyangonin_RT2 HMDB:HMDB38722 C 16H 18O 5 290.1 10.36 0.03 LysoPC(16:0)_RT1 8.225712 8.114336 8.310035 8.066557 8.095098 7.803507 8.494235 8.496506 8.582857 8.420335 8.543657 8.548864 8.337245 8.278659 8.145106 7.984489 8.486002 8.291752 8.701857 8.472074 8.470456 8.431453 LysoPC(16:0)_RT1 HMDB:HMDB10382 C 24H 50NO 7P 495.3 1.43 0.14 2'',6''-Di-O-acetylononin_RT1 6.800545 6.897871 7.235228 5.982158 6.940631 6.835708 7.291023 7.700846 7.248102 7.657999 7.596927 7.769893 6.852337 7.077623 6.777883 6.945323 7.635316 7.324064 6.859499 7.775296 8.201968 7.133146 7.743569 7.885061 2'',6''-Di-O-acetylononin_RT1 HMDB:HMDB39925 C 26H 26O 11 514.1 1.5 0.02 Val-Ile_RT2 8.423909 8.895269 7.661855 8.132927 7.605581 8.549693 8.896525 7.993206 9.251842 8.279972 7.9533 7.815406 Val-Ile_RT2 CASNO:20556-14-3 C 11H 22N 2O 3 230.2 2.52 0.9 gamma-L-Glutamyl-L-pipecolic acid_RT1 7.660949 7.602768 6.69775 7.162585 7.183347 7.474181 6.51713 5.646155 5.372477 6.641144 7.122772 7.481318 6.078462 8.354892 7.962936 7.301434 6.3275 5.976147 6.17439 6.444562 7.804081 6.526464 gamma-L-Glutamyl-L-pipecolic acid_RT1 HMDB:HMDB38614 C 11H 18N 2O 5 258.1 7.97 0.07 Tyr-Asn_RT1 7.636241 7.660655 6.905922 7.507791 7.709982 7.67518 7.317293 6.844975 7.070286 7.42944 6.502984 6.999584 7.037056 6.876072 6.432326 8.043817 7.407507 7.668384 7.311021 7.64824 7.722676 7.730072 7.00828 7.188829 Tyr-Asn_RT1 INCHIKEY:ONWMQORSVZYVNH-UHFFFAOYSA-N C 13H 17N 3O 5 295.1 8.91 0.02 N-a-Acetyl-L-arginine_RT2 8.246392 8.041504 8.141132 8.210862 8.171728 8.005231 7.307193 6.08181 8.119709 8.45209 8.018188 8.064763 8.104565 8.178734 6.783189 7.198453 7.375494 6.631826 7.128459 7.643357 N-a-Acetyl-L-arginine_RT2 HMDB:HMDB04620 C 8H 16N 4O 3 216.1 9.81 0 N-Acetyl-b-glucosaminylamine_RT1 8.372187 7.826313 7.71546 8.240429 6.995788 7.988966 7.64574 9.175882 9.043604 7.480035 8.803362 7.267094 8.31965 6.542062 8.084928 8.322264 8.30356 7.77621 9.002952 8.914652 7.581029 N-Acetyl-b-glucosaminylamine_RT1 HMDB:HMDB01104 C 8H 16N 2O 5 220.1 9.01 0.12 Leu-Pro_RT6 8.547033 8.828138 8.834662 8.886381 8.837913 9.166729 9.2645 9.26642 9.41216 9.322559 9.319098 9.194943 9.267796 9.088823 8.853221 8.878095 9.279198 9.246153 8.955412 9.156869 9.416883 9.254201 9.336074 Leu-Pro_RT6 INCHIKEY:VTJUNIYRYIAIHF-UHFFFAOYSA-N C 11H 20N 2O 3 228.1 9.23 0 Formiminoglutamic acid_RT2 8.594135 8.769547 8.179233 7.565655 7.881352 8.045856 8.140524 8.3736 7.797467 7.474496 8.575807 8.405886 8.390996 7.775998 8.227581 8.890884 8.412201 7.901813 8.358065 7.844491 8.096586 7.678498 Formiminoglutamic acid_RT2 HMDB:HMDB00854 C 6H 10N 2O 4 174.1 9.03 0.12 N-(1-Deoxy-1-fructosyl)threonine_RT4 7.582792 8.036656 7.963722 7.624027 8.637616 7.96807 8.003205 8.654763 7.187659 6.514195 7.588807 7.409629 8.160997 8.227739 8.01306 8.771235 7.294522 8.295352 8.948978 8.228432 8.040378 8.118383 7.823717 6.871142 N-(1-Deoxy-1-fructosyl)threonine_RT4 HMDB:HMDB37843 C 10H 19NO 8 281.1 9.61 0.19 L-Lyxonate_RT5 9.935545 9.837882 10.01123 9.915908 9.849611 9.983932 9.060946 9.205364 7.304862 7.207117 6.259016 9.683591 4.958521 9.630749 9.599392 9.267641 8.92407 6.889399 6.653896 7.627955 9.259747 9.266172 L-Lyxonate_RT5 HMDB:HMDB60255 C 5H 10O 6 166 9.57 0.07 Ginkgolide C 5.686591 6.719791 7.925916 8.743107 6.376791 6.667456 7.233097 7.176777 6.300556 6.671282 Ginkgolide C HMDB:HMDB36860 C 20H 24O 11 440.1 8.64 0.73 Pantothenamide_RT1 8.723995 8.577167 8.700901 8.621581 8.795828 8.90114 8.412101 8.353064 8.561355 8.601734 8.192834 8.215291 8.618586 8.993103 8.712117 8.96708 9.244334 9.216069 8.600204 8.768384 8.776908 8.673177 8.488962 8.439634 Pantothenamide_RT1 HMDB:HMDB41313 C 9H 18N 2O 4 218.1 7.41 0.01 L-2-Amino-4-methylenepentanedioic acid_RT5 8.564206 8.499694 8.360554 8.51558 8.414782 8.515244 8.232015 8.077668 8.322411 7.893435 7.923738 7.777316 8.624025 8.077118 8.065224 8.324102 8.025314 7.833498 8.179102 8.102737 8.098104 8.12159 7.865259 7.616457 L-2-Amino-4-methylenepentanedioic acid_RT5 HMDB:HMDB29433 C 6H 9NO 4 159.1 9.36 0 p-Hydroxyl-ethotoin_RT1 7.488578 7.912111 8.048548 7.91073 7.83264 8.141517 8.598307 8.350207 8.305004 7.712731 9.490686 7.803516 8.227061 8.169881 8.497814 8.892539 8.531363 8.714068 8.797503 8.404112 8.345498 8.855458 8.185246 8.624768 p-Hydroxyl-ethotoin_RT1 HMDB:HMDB61174 C 11H 12N 2O 3 220.1 8.55 0.14 (Z)-Tamarindienal_RT5 7.870427 8.857757 7.661611 8.213071 8.044412 7.814852 7.861829 8.918826 7.990662 9.122523 8.792581 6.697274 7.956319 7.447513 7.460136 7.865274 7.560424 7.876766 8.204433 8.159801 7.443669 7.245361 8.609321 8.75226 (Z)-Tamarindienal_RT5 HMDB:HMDB32651 C 6H 6O 3 126 9.83 0.85 (5E,10E)-19-(3-carboxylpropyl)vitamin D3 / (5E,10E)-19-(3-carboxylpropyl)cholecalciferol 5.052254 7.138148 6.370301 7.502406 5.623402 5.336374 5.643511 7.853415 7.363145 7.709579 7.761714 7.737289 8.152993 5.979599 (5E,10E)-19-(3-carboxylpropyl)vitamin D3 / (5E,10E)-19-(3-carboxylpropyl)cholecalciferol INCHIKEY:AVESXZIXJGDLRC-MSWRIHAVSA-N C 31H 50O 3 470.4 1.48 0 Cluster of 4-O-Caffeoylshikimic acid_RT1 5.862954 6.674139 5.970261 7.817462 7.86779 9.447312 7.483551 8.556224 8.502185 9.801052 5.540374 5.228283 7.069633 Cluster of 4-O-Caffeoylshikimic acid_RT1 HMDB:HMDB33997 C 16H 16O 8 336.1 8.91 0.1 4-O-Caffeoylshikimic acid_RT1 9.441723 8.556224 8.502185 9.800961 4-O-Caffeoylshikimic acid_RT1 HMDB:HMDB33997 C 16H 16O 8 336.1 8.91 0.8 Pongapin_RT1 5.862954 6.674139 5.970261 7.817462 7.86779 7.554117 7.483551 6.123618 5.540374 5.228283 7.069633 Pongapin_RT1 INCHIKEY:IGFBIJDAWSAJIF-UHFFFAOYSA-N C 19H 12O 6 336.1 9.38 0.01 Dibenzylamine_RT1 7.004777 7.183095 7.790742 6.674295 6.319758 7.336811 7.915459 6.852542 8.129692 8.398803 8.37013 6.012716 7.578322 6.870169 Dibenzylamine_RT1 CASNO:103-49-1 C 14H 15N 197.1 1.36 0.18 Cluster of Glycerophosphocholine_RT4 8.122573 9.196613 8.193792 9.164345 8.156074 10.09765 10.39644 9.742721 10.13866 10.49738 10.28716 10.09765 8.519499 8.985605 9.160866 8.865589 9.621526 9.935061 10.27406 10.21318 10.51924 10.58451 10.83522 Cluster of Glycerophosphocholine_RT4 HMDB:HMDB00086 C 8H 20NO 6P 257.1 9.8 0 Glycerophosphocholine_RT4 7.943892 9.196613 8.100101 9.164345 8.156074 10.09425 10.39644 9.729388 10.13866 10.49448 10.2851 10.08661 8.510381 8.985605 9.160866 8.847838 8.584382 9.935061 10.27406 10.21275 10.51865 10.58451 10.83389 Glycerophosphocholine_RT4 HMDB:HMDB00086 C 8H 20NO 6P 257.1 9.8 0 4a-Hydroxytetrahydrobiopterin_RT1 7.650586 7.481703 7.990216 8.08564 8.320707 7.961487 7.027364 6.837067 7.468195 7.409787 7.206834 7.65087 4a-Hydroxytetrahydrobiopterin_RT1 HMDB:HMDB02281 C 9H 15N 5O 4 257.1 9.36 0.52 MLS002207177-01!Quercitrin hydrate208-322-5_RT2 9.382279 9.299054 8.269727 8.826454 9.591429 7.042873 8.061883 8.350064 8.390231 8.356272 7.697178 MLS002207177-01!Quercitrin hydrate208-322-5_RT2 INCHIKEY:UGZLJOKGLBVBHF-QIANSEOYSA-N C 21H 22O 12 466.1 9.49 0.01 D-Histidine_RT2 8.039981 8.265588 8.481188 8.374699 9.578436 8.619266 10.43051 10.23049 10.20666 9.12157 10.65726 8.175301 10.01542 10.02032 9.412959 8.935226 9.238396 9.269836 9.609084 9.137451 8.70968 10.64262 10.49511 10.4519 D-Histidine_RT2 INCHIKEY:HNDVDQJCIGZPNO-RXMQYKEDSA-N C 6H 9N 3O 2 155.1 12.73 0 Cluster of Spinosin B_RT1 7.816931 Cluster of Spinosin B_RT1 HMDB:HMDB37464 C 38H 40O 18 784.2 6.49 0.34 Spinosin B_RT1 7.816931 Spinosin B_RT1 HMDB:HMDB37464 C 38H 40O 18 784.2 6.49 0.34 Rhamnazin 3-rhamninoside_RT1 7.529576 Rhamnazin 3-rhamninoside_RT1 INCHIKEY:BVQPBPDDNCHOSN-IXVVKFAHSA-N C 35H 44O 20 784.2 6.48 0.34 Miscanthoside_RT1 8.193865 8.939578 9.173724 8.298243 8.085532 8.970201 8.903401 8.143589 9.396015 7.917997 7.878129 Miscanthoside_RT1 HMDB:HMDB29544 C 21H 22O 11 450.1 7.44 0.09 3-Methyluridine_RT2 7.57536 7.172464 7.005813 7.289956 8.513797 7.536063 8.347465 9.218516 9.190276 8.982489 9.078772 8.62691 8.331276 8.415926 8.051313 9.167013 9.048257 8.336549 8.068947 3-Methyluridine_RT2 HMDB:HMDB04813 C 10H 14N 2O 6 258.1 9.86 0.38 Hypolaetin 7-sulfate-8-glucoside_RT1 9.098256 9.109973 9.195416 9.204714 9.112624 8.871133 8.375562 8.132564 8.222292 8.374438 7.972705 7.643863 8.735407 8.803721 8.806307 8.610164 8.696323 8.459155 8.447865 7.474786 7.005098 7.27641 7.664946 7.588005 Hypolaetin 7-sulfate-8-glucoside_RT1 INCHIKEY:BGJRYMMLTZVTMS-SYJRICELSA-N C 21H 20O 15S 544.1 9.48 0 (-)-Amurensisin_RT3 6.760493 7.321505 7.425105 6.734804 5.741356 6.116671 9.060582 6.193543 6.432539 (-)-Amurensisin_RT3 INCHIKEY:MLLKYCCCVKMSMP-FOIQADDNSA-N C 22H 16O 10 440.1 11.62 0.09 8-Hydroxyhesperetin_RT3 7.78725 8.292397 8.293676 8.16795 8.36308 8.177302 9.735771 9.005175 8.97741 8.836358 9.354917 9.423214 5.71633 8.604012 8.143471 9.39261 9.183297 9.704741 9.829985 9.663599 8.435304 7.624089 8.704528 8-Hydroxyhesperetin_RT3 INCHIKEY:IAFSGFVZGVPMIR-ZDUSSCGKSA-N C 16H 14O 7 318.1 9.29 0 Isorhamnetin 4'-glucoside_RT2 7.994922 8.037916 7.617655 7.919112 8.325397 7.949039 7.174273 7.033161 7.196115 7.664748 8.106428 7.708161 7.91675 7.860302 7.498973 8.0706 8.011951 7.664858 7.130877 6.499538 7.650274 7.113455 7.739472 Isorhamnetin 4'-glucoside_RT2 INCHIKEY:VTDBDVABTGGRMO-IXQPCOCWSA-N C 22H 22O 12 478.1 7.26 0.15 trans-2-Hexenyl 2-methylbutyrate 8.737549 8.823775 8.674056 8.80841 8.704192 8.596521 8.715821 8.820119 trans-2-Hexenyl 2-methylbutyrate HMDB:HMDB32534 C 11H 20O 2 184.1 13.71 0.08 N2-Succinyl-L-glutamic acid 5-semialdehyde_RT1 7.608981 7.799276 8.074823 8.466146 7.938535 8.252898 7.419393 7.487693 7.653514 7.646534 7.45361 7.26226 7.413261 7.687198 7.529538 8.178637 7.586176 7.474749 7.725275 7.993717 7.903248 7.941964 7.967408 7.545785 N2-Succinyl-L-glutamic acid 5-semialdehyde_RT1 HMDB:HMDB01180 C 9H 13NO 6 231.1 9.58 0.01 6'-O-Galloylsucrose 7.640037 7.460776 7.015646 7.397179 7.312694 8.023497 6.309981 6.584228 7.686871 6.60085 7.132092 7.649031 7.332776 6'-O-Galloylsucrose HMDB:HMDB39285 C 19H 26O 15 494.1 10.51 0 Oleoside 11-methyl ester_RT1 7.687367 7.714352 8.099616 7.823971 8.013051 7.925122 6.52313 7.478037 7.568707 6.87281 7.496212 7.940285 7.890191 8.002515 7.612539 7.923461 7.949495 6.498312 7.53692 7.202615 7.481887 Oleoside 11-methyl ester_RT1 HMDB:HMDB41550 C 17H 24O 11 404.1 7.98 0.07 cis-Zeatin_RT1 7.787315 7.646755 7.482932 7.851875 8.286039 7.859385 7.673706 8.427364 8.258683 8.362159 8.596096 7.660161 7.803483 8.378778 7.690714 7.912931 8.498016 7.772047 8.173165 8.288882 8.219201 8.541299 8.06103 8.194009 cis-Zeatin_RT1 CASNO:32771-64-5 C 10H 13N 5O 219.1 1.5 0.28 Cefpirome_RT3 8.820947 8.710703 8.898928 8.830338 8.593759 8.996614 7.436677 7.945085 7.812018 7.558924 8.743747 7.839374 7.684558 8.617939 8.138187 8.596462 8.722204 8.654998 7.275805 7.654379 7.990929 7.839524 8.258631 8.638701 Cefpirome_RT3 HMDB:HMDB41852 C 22H 22N 6O 5S 2 514.1 10.65 0.08 NCGC00169775-02!4-(3,4-dihydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one_RT2 5.711901 7.887494 8.053003 8.196043 8.460073 7.74989 8.5743 7.743007 5.858821 7.499363 7.848574 NCGC00169775-02!4-(3,4-dihydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one_RT2 INCHIKEY:JZBHUVGJBWDUSA-RECXWPGBSA-N C 22H 22O 11 462.1 3.34 0 Camellianin A_RT3 5.618049 7.988931 8.343152 8.102896 8.075633 8.394683 7.925653 7.609958 8.259245 7.916447 7.534961 Camellianin A_RT3 HMDB:HMDB29908 C 29H 32O 15 620.2 9.15 0 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone_RT1 7.869006 7.973363 8.05848 7.859372 8.054773 8.098138 8.271832 8.241604 8.225667 8.444274 8.794683 8.53633 7.770776 7.937444 7.840974 7.910955 8.907555 6.86985 8.478533 8.186057 8.753398 8.39934 8.005109 8.168167 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone_RT1 HMDB:HMDB29185 C 11H 12O 4 208.1 1.44 0.45 MLS002473312-01!_RT1 9.072508 7.482584 7.383981 7.618409 8.954902 8.952527 8.440625 8.482622 7.789063 8.647253 7.626294 9.002877 8.447448 8.170753 7.407838 8.155166 8.117164 7.905359 8.517445 8.268212 8.51457 8.806464 7.719515 7.750363 MLS002473312-01!_RT1 INCHIKEY:IAJBQAYHSQIQRE-UHFFFAOYSA-N C 10H 12O 4 196.1 1.45 0.9 Cluster of Dukunolide C 7.137114 7.70748 7.967013 7.309168 7.825726 7.243208 7.962103 7.770393 7.77806 6.193905 8.901224 7.146304 7.90481 7.721829 8.005533 7.886216 8.415197 7.072886 8.550991 8.106328 7.864048 7.357658 7.473117 6.140001 Cluster of Dukunolide C HMDB:HMDB35204 C 28H 28O 11 540.2 8.94 0.44 Dukunolide C 7.137114 7.646547 7.967013 7.309168 7.825726 7.243208 7.921635 7.770393 7.77806 5.884397 8.901059 7.146304 7.90481 7.720099 8.005533 7.886216 8.415197 7.072886 8.506989 8.065557 7.859483 7.357658 7.473117 6.140001 Dukunolide C HMDB:HMDB35204 C 28H 28O 11 540.2 8.94 0.47 N,N'-Bis(g-glutamyl)-3,3'-(1,2-propylenedithio)dialanine_RT2 7.137114 7.336451 7.923026 5.755132 7.509776 7.211795 7.595321 7.226476 7.523957 5.901192 7.237585 6.991583 7.90481 7.721829 8.005533 7.529094 7.689583 6.765358 8.322052 7.816991 7.437333 7.357658 7.473117 6.140001 N,N'-Bis(g-glutamyl)-3,3'-(1,2-propylenedithio)dialanine_RT2 HMDB:HMDB38667 C 19H 32N 4O 10S 2 540.2 9.03 0.15 Orientaloside 7.466717 6.950747 7.296868 6.086921 7.718167 7.624205 7.424412 5.884397 7.911893 6.623002 7.634855 7.668882 6.778258 8.163474 7.793282 7.660375 Orientaloside HMDB:HMDB37100 C 25H 32O 13 540.2 8.86 0 N-Carboxyacetyl-D-phenylalanine_RT1 8.124158 8.016864 8.372739 8.251895 8.144919 8.111268 8.386564 8.514637 8.439202 8.458596 8.452795 8.327133 8.088091 8.288653 8.246182 7.836711 8.114253 8.237945 8.390992 8.658915 8.504107 8.529764 8.230788 8.116842 N-Carboxyacetyl-D-phenylalanine_RT1 HMDB:HMDB39102 C 12H 13NO 5 251.1 9.17 0.46 Ng-L-Glutamyl-L-aspartic acid_RT2 7.501704 6.64942 7.320954 7.170108 7.779195 8.080888 7.240163 7.827215 8.175925 6.180325 8.0278 7.74226 8.143464 7.720472 7.429992 8.09613 8.247531 6.918542 7.150475 6.967103 6.382024 8.115336 Ng-L-Glutamyl-L-aspartic acid_RT2 HMDB:HMDB30419 C 9H 14N 2O 7 262.1 9.23 0.35 N-Acetylneuraminic Acid, 2,3-Dehydro-2-deoxy- 7.65788 7.882882 7.771468 8.160477 8.410413 8.204309 7.45872 7.675721 7.663167 8.053743 7.983372 7.878928 7.588845 7.587236 7.674914 8.220708 8.056335 7.896374 7.961746 7.63521 7.46773 7.903742 8.100633 7.739803 N-Acetylneuraminic Acid, 2,3-Dehydro-2-deoxy- CASNO:24967-27-9 C 11H 17NO 8 291.1 9.37 0.01 Cluster of Protoleucomelone_RT1 8.01198 7.979107 7.540678 7.815128 8.297721 7.869627 7.523572 5.579938 7.464694 7.392368 7.016741 7.529812 7.493096 7.814455 7.849124 7.949795 7.776568 7.525818 5.494918 5.585183 Cluster of Protoleucomelone_RT1 HMDB:HMDB34711 C 30H 24O 13 592.1 9.11 0.01 Protoleucomelone_RT1 7.58263 7.68911 6.169973 7.43425 8.239394 6.726552 7.4931 5.579938 7.405465 7.392368 7.016741 7.529812 6.418713 6.795218 7.646338 7.789434 5.335818 5.494918 5.585183 Protoleucomelone_RT1 HMDB:HMDB34711 C 30H 24O 13 592.1 9.11 0.01 Mulberrofuran Q_RT1 7.942728 7.666757 7.521777 7.738935 7.396967 7.837206 7.505054 5.579938 7.446157 7.526583 7.454869 7.770783 7.420923 7.439392 7.774991 7.525818 Mulberrofuran Q_RT1 HMDB:HMDB36637 C 34H 24O 10 592.1 9.36 0.03 Luteolin 7-sulfate-3'-glucoside_RT1 9.259022 9.337707 9.732203 9.292171 9.277735 8.636902 6.437775 8.685118 7.50892 5.844629 6.537257 9.592535 8.555212 9.805121 8.184551 7.905283 9.14373 8.337958 8.006889 5.840427 Luteolin 7-sulfate-3'-glucoside_RT1 INCHIKEY:OTZOUMPODICORE-IZUIXIRESA-N C 21H 20O 14S 528.1 8.91 0.01 Dide-O-methylsimmondsin 8.138022 8.126705 8.474267 8.13275 8.45679 8.271149 7.983984 8.104093 8.184458 8.022371 7.880386 8.01803 8.359601 8.372169 8.501966 8.004803 7.731838 8.118329 8.255406 8.476945 8.25437 8.03012 7.626962 7.44627 Dide-O-methylsimmondsin HMDB:HMDB41207 C 14H 21NO 9 347.1 9.31 0.01 Ferulic acid 4-O-glucuronide_RT7 9.281962 9.061454 9.051356 9.354923 8.685603 7.682794 7.391665 6.671639 8.100893 6.683095 9.46373 9.116194 6.647947 9.087115 7.673292 8.761784 6.891505 6.632267 7.418381 Ferulic acid 4-O-glucuronide_RT7 HMDB:HMDB41733 C 16H 18O 10 370.1 9.76 0.29 Gamma-Glutamyl Glutamine_RT2 8.259495 8.249335 8.144117 8.295033 7.937014 9.615763 8.131703 7.27703 8.002249 8.621719 7.476989 6.827346 10.19627 8.870889 8.740662 8.10564 8.359032 8.364902 7.823541 7.80267 7.94263 8.33744 7.851906 7.684819 Gamma-Glutamyl Glutamine_RT2 HMDB:HMDB11738 C 10H 17N 3O 6 275.1 10.18 0.04 N5-Acetyl-N2-gamma-L-glutamyl-L-ornithine_RT1 7.381766 8.251397 7.86955 7.983315 7.438347 7.55491 8.031233 7.749319 8.044085 8.265513 7.8687 6.147213 8.426574 8.332129 8.368578 8.336062 8.347949 7.886693 7.528597 7.595942 7.943903 7.89477 7.55826 7.810444 N5-Acetyl-N2-gamma-L-glutamyl-L-ornithine_RT1 HMDB:HMDB39423 C 12H 21N 3O 6 303.1 9.45 0.37 2-Hydroxy-4-imino-2,5-cyclohexadienone_RT5 9.319542 9.232355 9.390076 9.21123 9.443302 9.338645 9.038571 8.887611 9.11297 9.050189 5.405783 8.639813 9.078384 9.342269 9.092677 9.227885 9.126042 9.194072 6.039345 8.94137 8.883683 9.064893 8.991893 9.025033 2-Hydroxy-4-imino-2,5-cyclohexadienone_RT5 HMDB:HMDB31713 C 6H 5NO 2 123 9.21 0.39 2-Keto-6-acetamidocaproate_RT6 7.444694 7.491351 8.85589 8.916994 9.005887 8.874589 8.922437 9.133704 8.806332 8.358961 7.89003 7.786995 2-Keto-6-acetamidocaproate_RT6 HMDB:HMDB12150 C 8H 13NO 4 187.1 5.37 0.02 N-(1-Deoxy-1-fructosyl)alanine_RT4 7.207458 7.172901 7.220574 7.378877 8.533144 7.894678 7.716108 7.800919 8.212534 8.164664 7.268416 7.680656 7.748545 8.010918 N-(1-Deoxy-1-fructosyl)alanine_RT4 HMDB:HMDB38662 C 9H 17NO 7 251.1 10.22 0.21 Cluster of Baptigenin_RT1 5.820455 7.190368 7.200517 8.122777 7.131158 8.622107 7.257104 Cluster of Baptigenin_RT1 INCHIKEY:YFVNYAXYZNDLIY-UHFFFAOYSA-N C 15H 10O 6 286 7.41 0.57 Baptigenin_RT1 5.820455 7.190368 7.200517 8.122777 7.131158 8.622107 7.257104 Baptigenin_RT1 INCHIKEY:YFVNYAXYZNDLIY-UHFFFAOYSA-N C 15H 10O 6 286 7.41 0.57 Maritimetin_RT1 8.122777 8.379735 7.257104 Maritimetin_RT1 HMDB:HMDB29711 C 15H 10O 6 286 7.44 0.8 Tyr-Ser_RT1 7.596351 7.632051 7.585217 7.204889 7.508439 7.764257 7.198166 7.1686 7.102106 7.288095 6.444629 7.176211 6.665916 7.220384 7.274038 7.883465 8.179961 8.046335 7.593279 7.79574 7.762549 7.616659 7.290071 7.302866 Tyr-Ser_RT1 INCHIKEY:ZSXJENBJGRHKIG-UHFFFAOYSA-N C 12H 16N 2O 5 268.1 8.79 0 MLS002638354-01!_RT5 7.855599 8.811253 8.823584 7.575317 8.079383 8.062472 7.837219 7.948539 7.906493 7.474981 8.090179 8.163887 8.7847 8.063622 9.435694 10.88828 10.57204 8.061015 7.868192 5.77059 7.660133 5.777964 MLS002638354-01!_RT5 INCHIKEY:LTDSNAYFLFUPPT-UHFFFAOYSA-N C 14H 16O 4 248.1 9.46 0.23 Catechin_RT7 8.431027 8.198709 8.093318 8.490403 8.210632 8.267604 8.167223 8.122997 8.081292 7.828211 7.89432 8.559041 8.528612 8.262182 8.107161 7.800635 7.951351 7.974958 7.895899 7.704307 Catechin_RT7 HMDB:HMDB02780 C 15H 14O 6 290.1 21.57 0 NCGC00384579-01!7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one_RT2 8.315487 8.712605 8.269727 8.441191 8.129651 8.522567 7.360843 6.570675 7.33215 7.373841 7.855161 8.350302 7.90912 7.314562 7.176238 5.876442 NCGC00384579-01!7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one_RT2 INCHIKEY:VPAOSFFTKWUGAD-TVKJYDDYSA-N C 15H 16O 8 324.1 8.55 0 N-Acetyl-D-glucosamine_RT1 9.236278 8.946989 9.172545 9.144121 9.367279 8.989754 9.061283 9.020046 8.990247 8.689244 9.224404 9.171783 9.252297 8.961069 9.193995 9.112567 9.316743 9.081616 9.080618 9.220615 N-Acetyl-D-glucosamine_RT1 CASNO:7512-17-6 C 8H 15NO 6 221.1 8.47 0.41 Malvidin 3-rutinoside_RT1 7.357125 6.768264 6.941846 7.962462 6.475273 7.402886 6.888816 7.06121 7.27605 6.588558 6.86325 6.699665 Malvidin 3-rutinoside_RT1 INCHIKEY:YCDMGCUGMVVWAB-PBTGETTJSA-O C 29H 35O 16 639.2 10.29 0 Epigallocatechin 3-O-(4-hydroxybenzoate)_RT2 8.337524 8.36421 8.4063 8.237748 7.691431 7.885454 7.243469 7.362068 6.3167 Epigallocatechin 3-O-(4-hydroxybenzoate)_RT2 INCHIKEY:KRGDXHCBNLBSJP-TZIWHRDSSA-N C 22H 18O 9 426.1 12.88 0 Phytosphingosine_RT3 8.72139 8.757549 9.150147 8.720504 8.884552 8.988965 9.079776 9.655831 9.183894 9.234468 8.768348 9.790197 9.021204 9.448437 9.038054 9.320226 9.753785 9.745973 9.740212 9.495869 8.563065 Phytosphingosine_RT3 CASNO:554-62-1 C 18H 39NO 3 317.3 4.76 0.84 16,16-dimethyl-PGF2beta 8.253386 8.180137 8.035703 8.111896 7.653242 8.140739 7.665408 8.149948 7.222288 7.455809 7.762969 7.936267 16,16-dimethyl-PGF2beta INCHIKEY:YMRWVEHSLXJOCD-OPVFONCOSA-N C 22H 38O 5 382.3 1.42 0 Cluster of epicatechin 8-C-beta-D-glucopyranoside 8.040755 9.346164 7.813676 8.537956 7.555291 8.054461 8.018909 6.247139 9.995397 7.62613 5.729029 7.493723 8.164546 7.53159 7.832238 7.431881 9.869955 9.800833 6.421068 7.160818 7.181443 Cluster of epicatechin 8-C-beta-D-glucopyranoside INCHIKEY:XWDHVYPMZCGHNM-HZICDIAPSA-N C 21H 24O 11 452.1 9.71 0.93 epicatechin 8-C-beta-D-glucopyranoside 8.040755 8.197407 7.813676 8.498316 7.555291 7.67668 7.403895 6.247139 8.138721 6.48842 5.729029 7.493723 8.164546 7.53159 7.200343 7.431881 9.323759 8.797152 5.934636 epicatechin 8-C-beta-D-glucopyranoside INCHIKEY:XWDHVYPMZCGHNM-HZICDIAPSA-N C 21H 24O 11 452.1 9.71 0.43 Epicatechin 5-O-beta-D-glucopyranoside_RT1 8.040755 9.346164 7.813676 7.867483 7.555291 8.054461 8.018909 6.247139 9.995397 7.62613 5.729029 7.102418 7.351213 7.53159 7.832238 7.126908 9.869955 9.798528 6.421068 7.160818 7.181443 Epicatechin 5-O-beta-D-glucopyranoside_RT1 INCHIKEY:ZESJTWVSXGZYTD-MVQHEUOWSA-N C 21H 24O 11 452.1 9.47 0.83 Vanillic acid-4-O-glucuronide_RT3 7.34523 8.958111 8.838506 8.795396 7.74695 8.784295 7.871105 7.625331 7.929468 7.837411 6.92217 7.872903 8.312797 7.0726 8.697622 8.416451 8.608622 8.482578 7.931772 7.862736 5.478491 6.905682 7.660942 Vanillic acid-4-O-glucuronide_RT3 HMDB:HMDB60024 C 15H 18O 9 342.1 9.2 0.36 Val-Ile_RT4 8.370801 8.234701 8.144125 Val-Ile_RT4 CASNO:20556-14-3 C 11H 22N 2O 3 230.2 3.76 0.02 Dryopteric acid_RT2 7.835315 8.20456 8.065997 8.586685 8.433471 8.142305 8.505218 8.348076 8.694531 8.617169 8.650099 8.467052 8.212977 8.209987 8.429451 8.111128 8.369379 8.408352 8.410202 8.441648 8.233973 8.296761 8.338327 8.480482 Dryopteric acid_RT2 INCHIKEY:SBSHGFDVQPIUCS-SZQIBGDISA-N C 17H 16O 8 348.1 9.45 0.01 Val-Pro_RT1 8.361609 8.222472 8.164958 8.224995 8.368044 9.529142 7.682177 8.095752 7.931015 8.112129 7.883305 8.045655 8.205638 8.581606 8.098425 8.509227 9.794703 9.120258 8.066308 8.236377 8.107885 8.276421 7.977726 8.119979 Val-Pro_RT1 INCHIKEY:GIAZPLMMQOERPN-UHFFFAOYSA-N C 10H 18N 2O 3 214.1 7.08 0.23 Leu-Arg_RT1 8.301284 8.352092 8.36895 8.474394 8.512994 6.531967 6.597403 8.301129 7.135122 6.8957 8.110723 8.646207 7.433972 8.254341 8.381828 7.286634 8.370649 7.11177 7.116271 Leu-Arg_RT1 INCHIKEY:SENJXOPIZNYLHU-UHFFFAOYSA-N C 12H 25N 5O 3 287.2 9.22 0.02 2'-Deoxysepiapterin_RT3 7.470516 7.729716 7.518158 7.600417 7.889198 7.743966 8.002973 7.854872 8.119419 8.056918 8.14858 8.061875 7.402318 7.375596 7.556637 8.140817 8.272298 7.944579 8.27633 8.30892 7.92365 8.335468 8.261352 8.181958 2'-Deoxysepiapterin_RT3 HMDB:HMDB00389 C 9H 11N 5O 2 221.1 10.39 0 Val-Ile_RT6 8.422066 7.75358 7.747751 8.273542 7.974764 8.203264 Val-Ile_RT6 CASNO:20556-14-3 C 11H 22N 2O 3 230.2 7.17 0 1,N2-propanodeoxyguanosine_RT2 8.834989 8.930594 9.060911 9.255971 9.190601 9.154815 8.331224 8.500726 8.701377 8.479782 8.335879 8.441497 8.498964 8.945477 8.586657 9.045009 9.339615 9.160108 8.709024 8.115573 7.151512 8.474648 8.482314 8.407035 1,N2-propanodeoxyguanosine_RT2 HMDB:HMDB59780 C 13H 17N 5O 4 307.1 10.41 0.36 Cluster of 2'-Hydroxygenistein_RT2 8.607661 8.658172 8.81627 8.464387 8.75986 8.605433 7.857623 7.969875 8.060011 8.016549 7.548366 7.93956 8.027688 8.359014 8.278872 8.67876 7.92283 7.509033 7.220105 6.79605 6.709221 7.736977 6.870556 Cluster of 2'-Hydroxygenistein_RT2 HMDB:HMDB34014 C 15H 10O 6 286 8.3 0.01 2'-Hydroxygenistein_RT2 8.607661 8.658172 8.81627 8.464387 8.75986 8.605433 7.857623 7.969875 8.060011 8.016549 7.548366 7.93956 8.027688 8.359014 8.278872 8.67876 7.92283 7.509033 7.220105 6.79605 6.709221 7.736977 6.870556 2'-Hydroxygenistein_RT2 HMDB:HMDB34014 C 15H 10O 6 286 8.3 0.01 Maritimetin_RT2 8.194427 8.450606 8.599402 8.51208 7.697197 7.687379 7.921227 7.541272 8.017929 8.518277 7.082633 5.609627 6.415484 Maritimetin_RT2 HMDB:HMDB29711 C 15H 10O 6 286 7.98 0.03 4-trans-Hydroxyglipizide_RT1 7.529467 8.350428 8.529276 8.033731 8.480426 8.363062 9.329484 9.393754 9.420169 9.341034 9.425265 8.724839 8.067894 8.30796 8.352956 8.576199 8.151292 8.073658 8.757751 7.984618 8.346478 8.650716 8.864813 8.828333 4-trans-Hydroxyglipizide_RT1 HMDB:HMDB60935 C 21H 27N 5O 5S 461.2 9.86 0 Pelargonidin 3-sambubioside_RT1 7.896277 5.425685 7.324231 8.029931 5.852899 6.832268 Pelargonidin 3-sambubioside_RT1 INCHIKEY:NKUOSFBSKVBOJC-UFNWOZQISA-O C 26H 29O 14 565.2 8.41 0.84 Ulexone B_RT6 5.731837 6.234679 7.913017 8.336808 7.90462 8.354136 8.637261 8.000807 7.455908 6.75672 7.169876 7.445228 7.289146 7.238081 7.723444 8.141904 7.466972 8.525368 8.376769 8.591819 Ulexone B_RT6 INCHIKEY:ACNNVOPYPNMOSB-UHFFFAOYSA-N C 25H 22O 5 402.1 10.53 0 Gamma Glutamylglutamic acid_RT4 7.794926 8.179763 8.743842 8.561995 8.571615 8.364727 8.636415 7.599037 8.24672 7.095948 8.61334 9.042526 9.036647 8.790029 8.587977 8.671597 8.506856 8.371669 7.728128 Gamma Glutamylglutamic acid_RT4 HMDB:HMDB11737 C 10H 16N 2O 7 276.1 10.04 0.11 N-Acetyl-L-phenylalanine_RT1 8.165409 8.217181 8.487126 8.394172 8.219095 8.165284 8.429372 8.435506 8.338866 8.306323 8.392224 8.405737 8.45947 8.430845 8.387393 8.041257 8.163977 8.330337 8.56521 8.671293 8.573233 8.752755 8.523499 8.528229 N-Acetyl-L-phenylalanine_RT1 HMDB:HMDB00512 C 11H 13NO 3 207.1 9.15 0.28 1-(Methylthio)-1-hexanethiol_RT6 6.840587 7.233649 9.15308 6.607185 7.587451 8.660042 8.30875 8.961272 8.992417 8.879354 9.069272 7.200164 8.699991 9.124722 8.777029 7.166037 7.877108 9.200601 8.151286 8.988691 8.812485 8.963875 8.515182 8.717416 1-(Methylthio)-1-hexanethiol_RT6 HMDB:HMDB39783 C 7H 16S 2 164.1 9.32 0.37 Glu-His_RT2 7.608204 8.299601 7.879005 7.955309 7.696953 7.933137 7.218102 7.251473 7.499196 7.440832 7.262577 7.064661 7.910005 8.3632 8.413384 7.642309 8.417012 8.654837 7.737105 7.232438 6.985137 7.299841 7.304765 7.338549 Glu-His_RT2 INCHIKEY:HKTRDWYCAUTRRL-UHFFFAOYSA-N C 11H 16N 4O 5 284.1 9.87 0.05 Phlorizin_RT2 7.483829 8.348812 8.528822 8.275914 8.329194 6.371739 6.667089 7.438111 8.05291 7.614407 7.267889 7.601156 6.672738 Phlorizin_RT2 CASNO:60-81-1 C 21H 24O 10 436.1 8.81 0.01 Adenine_RT2 9.657313 9.990085 10.16385 7.470111 9.89203 10.16234 10.13173 9.784317 9.997355 9.937067 10.32807 10.33457 10.26363 Adenine_RT2 CASNO:73-24-5 C 5H 5N 5 135.1 7.31 0 1,3,5-Trihydroxy-6,7-dimethoxy-2-methylanthraquinone_RT3 5.168757 7.80447 7.943417 7.321933 1,3,5-Trihydroxy-6,7-dimethoxy-2-methylanthraquinone_RT3 HMDB:HMDB33268 C 17H 14O 7 330.1 3.89 0.03 Terephthalic acid_RT4 7.764038 7.781747 7.701093 7.48137 7.206765 7.441986 8.085793 7.96495 7.952183 8.142272 7.309847 7.977325 7.388449 7.699783 8.318541 7.575052 7.761864 7.938087 7.268856 8.138305 Terephthalic acid_RT4 CASNO:100-21-0 C 8H 6O 4 166 9.69 0.45 Gamma-glutamyl-Threonine_RT2 6.931679 7.806507 7.026637 7.757127 6.584901 7.343378 7.441472 6.349185 7.70538 7.506757 7.118557 7.676486 7.897152 8.274502 8.336575 8.356139 7.199612 7.237817 7.418681 7.40306 6.429323 6.434996 Gamma-glutamyl-Threonine_RT2 HMDB:HMDB29159 C 9H 17N 3O 5 247.1 9.33 0.4 Theaflavate B 6.924813 6.967081 7.689141 7.150868 7.430522 5.97736 5.725032 7.126234 6.761049 7.697881 6.383932 5.729904 6.480807 Theaflavate B HMDB:HMDB33038 C 36H 28O 15 700.1 9.13 0 NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE 7.962982 7.893963 8.177958 8.134983 7.970804 8.642618 9.083179 8.984433 8.766788 8.859433 9.470527 8.953032 8.921595 8.731075 8.769094 8.059228 8.313759 8.623831 8.695421 8.801458 8.592358 9.292966 9.349696 9.361952 NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE INCHIKEY:MXNRLFUSFKVQSK-UHFFFAOYSA-N C 9H 20N 2O 2 188.2 15.03 0 (ent-16betaOH)-16,17-Dihydroxy-9(11)-kauren-19-oic acid 7.015208 6.920455 6.750006 7.106565 6.78938 6.878641 6.677904 7.229347 6.69854 7.128732 6.776673 6.988645 7.39676 7.592875 7.334382 7.129653 7.385467 7.282464 7.012477 7.771472 7.144644 7.352902 7.42178 7.608772 (ent-16betaOH)-16,17-Dihydroxy-9(11)-kauren-19-oic acid HMDB:HMDB36760 C 20H 30O 4 334.2 1.34 0 Geraldol_RT4 8.66891 8.632256 8.694055 8.498707 8.954201 7.737913 8.500753 8.328834 8.64482 7.574993 7.414502 8.349387 7.642595 7.896224 Geraldol_RT4 CASNO:21511-25-1 C 16H 12O 6 300.1 7.86 0.06 2,4-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one_RT3 7.151348 6.382321 6.519348 7.127687 6.826078 6.282089 7.60219 7.475222 7.399832 7.802701 7.350018 7.27876 7.2212 7.201556 7.238955 2,4-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one_RT3 HMDB:HMDB33733 C 8H 7NO 4 181 9.41 0.02 Leu-Leu_RT4 8.027045 Leu-Leu_RT4 CASNO:3303-31-9 C 12H 24N 2O 3 244.2 3.86 0.85 Isovitexin_RT2 9.549676 9.492554 9.708969 9.795543 9.395183 9.494342 8.266127 8.704388 8.662586 9.26456 8.625652 9.307643 8.534363 8.755411 7.623448 8.274529 8.297155 7.7822 Isovitexin_RT2 CASNO:38953-85-4 C 21H 20O 10 432.1 8.13 0 3-p-Coumaroyl-1,5-quinolactone_RT1 6.72968 6.790494 5.085382 7.883437 7.089105 6.634331 7.869251 7.706995 7.756605 7.272715 8.073997 4.924891 6.94883 6.959627 6.514471 7.747151 6.884701 7.274714 7.550255 3-p-Coumaroyl-1,5-quinolactone_RT1 HMDB:HMDB29292 C 16H 16O 7 320.1 7.4 0.05 NCGC00380241-01!5-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one_RT4 7.679565 8.083365 7.816805 8.071017 7.99505 8.117373 7.818922 8.301304 8.992416 7.973803 9.149543 8.142888 7.981518 7.947548 8.028781 8.081904 8.074458 8.016032 8.05501 8.314446 8.069625 8.105926 8.939342 NCGC00380241-01!5-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one_RT4 INCHIKEY:DXBGTODWNFZHCD-LMXXTMHSSA-N C 16H 18O 8 338.1 7.65 0.04 Genipinic acid_RT2 8.092495 8.115084 8.248262 8.32375 8.214429 7.506089 7.987553 7.486051 7.838693 7.497439 8.11521 8.238526 8.004865 8.212232 7.896492 7.947821 8.058028 7.797066 7.508332 7.790122 7.884361 7.469564 7.794991 Genipinic acid_RT2 HMDB:HMDB38126 C 11H 14O 6 242.1 7.74 0.3 3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine_RT4 8.670812 6.503111 7.00368 6.977666 5.730989 5.237155 7.358002 7.214173 6.084008 6.505663 5.879734 3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine_RT4 HMDB:HMDB40443 C 10H 9N 5 199.1 4.78 0.65 LysoPC(18:0) 8.24877 7.974332 7.746997 6.776597 7.441523 8.083347 8.393261 8.395763 8.413038 8.24205 8.276722 7.883325 8.317537 8.254174 8.30927 8.016183 7.914529 6.926567 8.434406 8.493288 8.263843 8.41008 8.278208 8.269875 LysoPC(18:0) HMDB:HMDB10384 C 26H 54NO 7P 523.4 1.48 0.12 N-Acetylhistidine_RT1 8.270526 8.415507 6.750879 7.934781 8.227081 8.578897 9.124729 8.959721 9.05843 9.051145 9.437674 8.980671 8.794196 8.58187 8.499012 9.051417 9.278866 9.134409 9.552515 8.481657 8.553739 9.292426 9.279612 9.059697 N-Acetylhistidine_RT1 HMDB:HMDB32055 C 8H 11N 3O 3 197.1 8.83 0 1-Hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)_RT1 7.438227 7.219782 7.739637 7.407872 7.887687 7.281013 7.736753 7.758787 8.360285 8.041151 7.259616 6.839023 7.80009 7.434856 7.417498 6.444447 7.778325 7.721536 7.425896 7.321046 7.820302 7.667071 1-Hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)_RT1 CASNO:30227-18-0 C 22H 45O 9P 484.3 1.55 0.2 Hydroxyprolyl-Serine_RT5 8.226564 7.81158 7.761045 7.651761 7.872305 8.086361 7.285821 7.155303 7.465867 7.255198 7.22422 6.688905 7.825562 8.27121 7.752444 7.982736 8.540161 8.476112 7.572179 7.947876 8.379154 7.583802 7.691096 7.420758 Hydroxyprolyl-Serine_RT5 HMDB:HMDB28872 C 8H 14N 2O 5 218.1 10.05 0 Cluster of 7,8-Dihydro-3b,6a-dihydroxy-alpha-ionol 9-glucoside 7.373332 7.553983 7.80411 7.416252 7.280176 6.577236 6.595765 6.355828 7.396743 7.170555 6.845223 6.548688 Cluster of 7,8-Dihydro-3b,6a-dihydroxy-alpha-ionol 9-glucoside HMDB:HMDB41578 C 19H 34O 8 390.2 1.45 0 7,8-Dihydro-3b,6a-dihydroxy-alpha-ionol 9-glucoside 7.373332 7.553983 7.80411 7.416252 7.280176 6.577236 6.595765 6.355828 7.396743 7.170555 6.845223 6.548688 7,8-Dihydro-3b,6a-dihydroxy-alpha-ionol 9-glucoside HMDB:HMDB41578 C 19H 34O 8 390.2 1.45 0 Met-Leu-Lys 6.965035 7.063574 7.111966 7.234343 6.394527 6.577236 6.595765 6.307091 7.052344 5.831512 6.752666 6.526409 Met-Leu-Lys INCHIKEY:KMSMNUFBNCHMII-UHFFFAOYSA-N C 17H 34N 4O 4S 390.2 1.46 0 Anandamide (18:2, n-6) 8.228684 8.089226 8.153799 8.001226 8.196247 8.41292 7.448462 7.325875 8.117488 7.578025 5.572391 7.107362 7.932937 8.712459 8.169315 8.23559 8.479756 8.277698 7.86027 7.782573 7.969227 7.706122 7.565302 7.380972 Anandamide (18:2, n-6) INCHIKEY:KQXDGUVSAAQARU-HZJYTTRNSA-N C 20H 37NO 2 323.3 1.41 0.01 CocamidoprpylBetaine_RT2 8.062079 5.968435 6.730921 5.254507 7.082243 6.124157 7.409955 7.492762 6.971568 7.74433 7.198103 6.40712 5.692198 5.662291 7.057451 6.889657 6.940909 6.124848 6.589411 6.06672 CocamidoprpylBetaine_RT2 INCHIKEY:MRUAUOIMASANKQ-UHFFFAOYSA-N C 19H 38N 2O 3 342.3 2.58 0.29 Sphinganine_RT3 8.368776 8.257887 8.58779 8.404142 8.805696 8.496567 8.833524 8.103651 Sphinganine_RT3 HMDB:HMDB00269 C 18H 39NO 2 301.3 4.82 0.55 Methyl 4-methoxybenzoate_RT5 8.115939 8.102036 8.24743 8.08974 8.217256 8.242043 8.089442 8.406301 7.941858 8.035186 8.831304 8.776951 8.146313 8.195414 8.241679 7.921311 7.779491 8.475189 8.172889 7.860343 8.440983 8.354222 8.555677 Methyl 4-methoxybenzoate_RT5 HMDB:HMDB32639 C 9H 10O 3 166.1 7.42 0.12 Linalool 3,6-oxide primeveroside 6.169495 5.261786 7.176183 6.436381 6.48992 5.87366 7.506269 7.944386 7.353116 7.842692 7.187001 7.221627 6.477383 5.093849 5.834817 5.927563 6.787781 7.330557 7.935001 7.812178 7.101836 7.117038 Linalool 3,6-oxide primeveroside HMDB:HMDB35489 C 21H 36O 11 464.2 1.44 0.08 L-Agaridoxin_RT2 6.5932 7.067154 6.276517 6.106123 8.052345 8.472231 6.907535 7.815233 8.286544 7.695955 8.403434 6.799837 7.029552 7.273176 6.085808 6.249453 8.240562 8.951201 8.506762 8.512019 8.977342 L-Agaridoxin_RT2 HMDB:HMDB29445 C 11H 14N 2O 5 254.1 9.59 0.02 Isomugineic acid_RT1 7.716836 8.204261 7.723921 7.547698 8.802989 5.530248 6.699141 7.798362 7.902411 8.427742 5.558643 7.650414 7.375011 7.414043 Isomugineic acid_RT1 HMDB:HMDB33555 C 12H 20N 2O 8 320.1 9.86 0 Deoxyadenosine_RT1 5.273472 6.939709 6.931396 8.483311 8.203266 6.431513 7.476743 7.609306 8.422869 7.980908 6.510663 Deoxyadenosine_RT1 HMDB:HMDB00101 C 10H 13N 5O 3 251.1 4.49 0 Isovitexin_RT4 8.669231 8.812711 8.471024 6.295549 8.890657 8.796782 Isovitexin_RT4 CASNO:38953-85-4 C 21H 20O 10 432.1 8.96 0.27 Pyridoxine_RT3 6.413741 6.958068 8.571631 7.578238 7.700061 7.229795 6.866982 Pyridoxine_RT3 CASNO:65-23-6 C 8H 11NO 3 169.1 3.1 0.62 Fructoseglycine_RT3 8.405066 8.836995 8.32313 8.736837 8.459246 9.01415 8.623531 8.504756 8.408985 8.54541 8.7655 8.19595 8.217335 8.648911 8.065912 8.941099 8.732439 8.948466 8.595966 8.40846 8.40846 9.049772 8.694326 8.614576 Fructoseglycine_RT3 HMDB:HMDB60278 C 8H 15NO 7 237.1 9.51 0.3 L-beta-aspartyl-L-threonine _RT3 7.684658 7.544469 7.827228 7.436235 7.69963 7.950163 7.121171 7.059543 7.711832 7.672152 8.453482 7.540367 7.787763 8.178628 7.745014 8.065268 8.423233 8.42625 7.722104 7.639075 7.833699 7.553561 7.452665 7.643645 L-beta-aspartyl-L-threonine _RT3 HMDB:HMDB11169 C 8H 14N 2O 6 234.1 10.22 0.09 Cluster of 2,3-Butanediol glucoside_RT3 8.115152 8.407161 8.645002 8.110703 8.241364 8.171624 8.498645 8.86934 8.140927 7.849813 8.075972 8.137848 8.470169 9.102363 8.232936 8.143105 8.600426 8.698145 8.144103 8.722514 8.722616 8.016805 8.752386 8.722231 Cluster of 2,3-Butanediol glucoside_RT3 HMDB:HMDB40822 C 10H 20O 7 252.1 7.21 0.25 2,3-Butanediol glucoside_RT3 7.932192 8.357241 8.610068 7.971688 8.119116 7.879334 8.476576 8.861525 8.082144 7.699788 8.029186 8.063534 8.44173 9.079991 8.148463 7.598558 8.286472 8.530151 8.035051 8.664784 8.654362 7.531653 8.725947 8.690483 2,3-Butanediol glucoside_RT3 HMDB:HMDB40822 C 10H 20O 7 252.1 7.21 0.49 3'-Hydroxyhexobarbital_RT1 7.651453 7.442933 7.533114 7.548327 7.631128 7.861674 7.193649 7.120602 7.243344 7.315339 7.085118 7.33451 7.272148 7.803128 7.480314 7.997168 8.311946 8.20436 7.490564 7.817588 7.885287 7.844673 7.523683 7.570387 3'-Hydroxyhexobarbital_RT1 HMDB:HMDB13940 C 12H 16N 2O 4 252.1 7.32 0 2-Phenylethyl 3-phenyl-2-propenoate_RT4 7.98864 8.302857 8.565894 7.997784 8.169384 8.00322 8.463782 8.862416 7.96835 7.665219 8.031229 8.063534 8.337839 8.93616 7.391652 7.960876 8.423252 8.55423 7.982337 8.656371 8.663026 7.68511 8.731375 8.691665 2-Phenylethyl 3-phenyl-2-propenoate_RT4 HMDB:HMDB35018 C 17H 16O 2 252.1 7.26 0.72 Cinnamyl phenylacetate_RT5 7.292524 7.16291 7.156106 6.842875 7.212403 7.556447 7.175879 7.054663 6.860793 7.036842 7.066735 7.33451 7.163378 7.390648 6.746689 7.664982 7.93046 7.84348 7.282363 7.639942 7.649758 7.744416 7.42658 7.554496 Cinnamyl phenylacetate_RT5 HMDB:HMDB37707 C 17H 16O 2 252.1 7.35 0.01 Cinnamyl phenylacetate_RT3 7.124897 7.60173 7.77238 7.353693 7.013555 7.068511 6.969584 5.562245 7.580975 7.134093 7.799192 8.577391 8.148463 6.148384 7.683856 7.851414 7.383377 7.49029 7.362702 Cinnamyl phenylacetate_RT3 HMDB:HMDB37707 C 17H 16O 2 252.1 7.19 0 2,4-Dimethyladipic acid_RT2 8.703152 8.760116 8.772052 8.766046 8.688632 8.777092 8.711758 8.611739 8.751242 8.792505 8.666808 8.169686 8.605774 8.744296 8.66473 8.6186 8.838474 8.83868 8.772184 8.765101 8.703772 8.719994 8.620041 8.645843 2,4-Dimethyladipic acid_RT2 HMDB:HMDB59727 C 8H 14O 4 174.1 1.54 0.4 6-Maleimidocaproic acid_RT4 5.460491 7.616902 7.584276 7.551935 7.400331 6.234888 7.618647 5.530015 8.099368 5.664395 7.713374 6.670254 7.411816 7.656662 7.749605 7.477638 6.599634 6.891035 5.627917 6.991598 8.612772 7.597725 7.59591 7.506575 6-Maleimidocaproic acid_RT4 CASNO:55750-53-3 C 10H 13NO 4 211.1 9.19 0.87 Glutamic acid_RT4 7.329424 7.448606 8.856561 8.922226 8.91703 8.998467 9.161098 8.974751 8.105956 8.20207 7.909799 8.865689 7.998312 7.904619 7.902469 7.847189 9.077578 8.906255 9.175643 Glutamic acid_RT4 INCHIKEY:WHUUTDBJXJRKMK-VKHMYHEASA-N C 5H 9NO 4 147.1 10.18 0 Threonine_RT2 9.251715 9.464042 8.950455 8.913688 Threonine_RT2 INCHIKEY:AYFVYJQAPQTCCC-GBXIJSLDSA-N C 4H 9NO 3 119.1 9.75 0.39 Desmethylsildenafil 9.381749 8.09158 8.983347 7.820551 7.614796 7.206308 6.810763 7.423323 7.415203 7.547452 7.781561 7.991743 8.125848 8.972238 7.795364 7.871366 7.920879 6.248413 7.930628 8.003616 7.988988 Desmethylsildenafil CASNO:139755-82-1 C 21H 28N 6O 4S 460.2 9.72 0.03 3.alpha.,6.alpha.-Mannotriose_RT3 8.309749 8.119078 8.454279 9.060812 9.28161 3.alpha.,6.alpha.-Mannotriose_RT3 CASNO:121123-33-9 C 18H 32O 16 504.2 10.68 0.18 Cluster of 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside_RT3 8.017808 7.681846 7.473611 7.827233 7.793726 8.14535 7.767515 7.491774 7.59831 8.09263 7.50018 6.768217 8.003504 7.835889 7.950177 7.864799 7.706693 7.472076 7.416416 7.723038 7.78335 8.480106 Cluster of 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside_RT3 HMDB:HMDB36377 C 17H 18O 10 382.1 10.18 0.68 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside_RT3 8.017808 7.681846 7.473611 7.827233 7.793726 8.14535 7.767515 7.491774 7.59831 8.09263 7.50018 6.768217 8.003504 7.835889 7.950177 7.864799 7.706693 7.472076 7.416416 7.723038 7.78335 8.480106 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside_RT3 HMDB:HMDB36377 C 17H 18O 10 382.1 10.18 0.68 Resorcinolnaphthalein_RT3 8.017808 7.677644 7.441631 7.827233 7.775686 7.464615 7.643683 7.94579 7.864799 7.587023 Resorcinolnaphthalein_RT3 CASNO:41307-63-5 C 24H 14O 5 382.1 10.38 0.04 2,3-Dimethoxybenzoic acid_RT2 6.688197 7.684328 7.547466 7.844368 7.407322 7.722646 7.093599 6.646878 7.451096 7.336626 7.272368 7.551252 7.091008 7.425404 7.155147 7.813237 7.8619 7.881588 6.753307 7.312281 7.339236 6.831384 7.164708 7.259627 2,3-Dimethoxybenzoic acid_RT2 CASNO:1521-38-6 C 9H 10O 4 182.1 7.74 0.36 L-Targinine_RT2 8.667101 8.221371 9.198103 8.939335 9.358648 8.849791 9.719 9.477448 9.529339 L-Targinine_RT2 HMDB:HMDB29416 C 7H 16N 4O 2 188.1 14.71 0 Isovitexin 7-O-sulfate_RT14 7.810852 8.262734 8.269024 8.114324 7.742471 8.011521 8.365197 8.205877 8.382489 8.264751 9.540677 8.497138 8.976554 9.402852 9.058748 8.222831 8.609519 8.848798 9.233274 8.172502 8.535318 Isovitexin 7-O-sulfate_RT14 INCHIKEY:UAKAGPYTKCXGGC-AKCZXNEISA-N C 21H 20O 13S 512.1 11.48 0.01 Sphinganine_RT2 8.412453 8.565072 8.704482 7.573061 9.205994 7.902548 7.728072 8.853791 8.429272 8.483426 8.293577 9.245942 9.253989 8.136099 8.900433 8.171209 Sphinganine_RT2 HMDB:HMDB00269 C 18H 39NO 2 301.3 3.24 0.85 Luteolin 7-(6''-malonylneohesperidoside)_RT1 7.805883 8.045323 Luteolin 7-(6''-malonylneohesperidoside)_RT1 INCHIKEY:UUKXVBWTTCUSCK-AGINHGFHSA-N C 30H 32O 18 680.2 8.87 0.49 Distichonic acid A_RT4 9.10627 9.136888 8.322309 8.558765 8.266169 8.573215 6.211715 8.495999 9.407924 7.808647 Distichonic acid A_RT4 HMDB:HMDB38752 C 10H 18N 2O 8 294.1 11.75 0.79 7-oxo-11-Dodecenoic acid_RT1 8.530778 8.837602 8.739405 8.468252 8.532687 8.70416 7.96982 8.613899 9.12672 8.070347 7.595644 8.135159 8.750828 8.806812 8.866534 8.48834 8.865372 8.831151 8.008357 8.454823 7.288695 7.087248 8.119429 8.852442 7-oxo-11-Dodecenoic acid_RT1 INCHIKEY:CDSFEDLMFNBDBT-UHFFFAOYSA-N C 12H 20O 3 212.1 1.43 0.28 Isovitexin 7-O-sulfate_RT3 8.492055 Isovitexin 7-O-sulfate_RT3 INCHIKEY:UAKAGPYTKCXGGC-AKCZXNEISA-N C 21H 20O 13S 512.1 3.5 0.34 NCGC00380241-01!5-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one_RT3 5.329945 6.083937 7.211579 6.660076 6.73226 7.265506 8.226644 8.434238 8.02838 8.428876 6.530104 7.440307 5.729578 7.384977 7.61738 7.911664 8.159881 8.345407 8.554891 8.465797 8.599276 8.291202 NCGC00380241-01!5-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one_RT3 INCHIKEY:DXBGTODWNFZHCD-LMXXTMHSSA-N C 16H 18O 8 338.1 2.72 0.01 Isoscutellarein 4'-methyl ether 8-(2''-sulfatoglucoside)_RT2 9.617363 8.047769 9.96131 9.744577 9.558944 9.983664 9.471568 7.227346 9.388662 7.088648 6.877123 8.365768 8.198192 7.474763 7.17706 8.010151 7.98555 Isoscutellarein 4'-methyl ether 8-(2''-sulfatoglucoside)_RT2 INCHIKEY:ICXGFKZMXFCHLZ-BNFARACKSA-N C 22H 22O 14S 542.1 2.53 0 N-Acetyl-a-neuraminic acid_RT2 8.676184 8.89651 8.345884 8.565143 8.159917 8.132653 6.590355 7.649962 8.027005 7.796529 7.726285 7.637043 7.910412 8.663548 8.430231 7.981467 8.686361 8.289651 8.327784 8.375316 7.841097 8.171853 7.756048 7.9618 N-Acetyl-a-neuraminic acid_RT2 HMDB:HMDB00773 C 11H 19NO 9 309.1 10.1 0.01 Hexacosanedioic acid 6.526516 7.595718 8.16888 7.439363 7.954279 8.194226 7.931772 8.455796 8.304022 8.137121 8.611809 7.39866 7.502422 Hexacosanedioic acid INCHIKEY:JJWZFUFNJNGKAF-UHFFFAOYSA-N C 26H 50O 4 426.4 1.41 0.01 Demethoxyisogemichalcone C_RT1 7.684273 7.80959 8.02551 7.982778 8.162754 8.266859 7.903794 8.002966 8.081819 7.109513 7.036656 7.949359 Demethoxyisogemichalcone C_RT1 INCHIKEY:XXQUTHYOIGFGPG-MPKNGZDBSA-N C 29H 26O 8 502.2 9.16 0 3-hydroperoxy-squalene_RT1 7.768404 7.112066 7.46977 7.252419 3-hydroperoxy-squalene_RT1 INCHIKEY:XMLAZCBUWYLLMV-RLROCYJYSA-N C 30H 50O 2 442.4 1 0.36 PA(16:0/0:0) 7.640118 7.719763 7.94078 8.145641 8.139913 8.015942 7.680601 7.486105 8.002793 7.898858 7.732733 7.009037 8.401834 8.569141 8.377913 8.856657 8.523417 8.369366 7.692987 7.825559 7.950658 8.148329 7.811897 7.951093 PA(16:0/0:0) INCHIKEY:YNDYKPRNFWPPFU-GOSISDBHSA-N C 19H 39O 7P 410.2 7.15 0.03 Thysanone_RT1 7.72173 7.602704 7.781178 7.66628 7.44759 7.67813 7.16874 7.672619 6.725437 7.309261 7.306817 Thysanone_RT1 INCHIKEY:NNXPHSFVRRTOJM-OVZGEXIGSA-N C 14H 12O 6 276.1 8 0 Neuromedin B (1-3)_RT1 6.198476 5.666317 6.652121 5.635542 6.858248 7.65256 6.788311 7.465933 7.84791 7.677438 7.222771 7.467299 7.212511 7.407631 6.607607 5.512406 Neuromedin B (1-3)_RT1 HMDB:HMDB13016 C 12H 22N 4O 5 302.2 8.51 0 16-HpOTrE_RT1 9.133285 9.085637 9.127025 9.208414 9.548993 9.387218 8.370883 7.989985 9.1055 9.319485 9.295437 9.339792 9.201018 9.313689 9.225824 9.098421 9.449014 9.78691 8.737326 9.214439 9.199128 9.439916 9.366735 9.237379 16-HpOTrE_RT1 INCHIKEY:RKSYUYCKHRVFNL-HSZHZUSHSA-N C 18H 30O 4 310.2 1.44 0.02 Cluster of DHAP(10:0)_RT2 8.166755 8.187446 8.180295 8.419918 8.619226 8.698132 8.086521 8.526965 8.063512 7.731373 8.223218 7.821056 8.12555 8.144695 8.274268 8.147434 8.321828 8.222252 8.016496 8.143232 8.105762 8.003654 8.352906 8.08244 Cluster of DHAP(10:0)_RT2 HMDB:HMDB11675 C 13H 25O 7P 324.1 8.62 0.01 DHAP(10:0)_RT2 5.847653 5.70867 6.372479 6.130191 6.655738 8.040701 6.951948 7.994677 7.821056 6.82387 5.506234 6.99249 6.221684 6.288757 6.895413 8.143232 8.105762 7.783555 7.918158 7.79214 DHAP(10:0)_RT2 HMDB:HMDB11675 C 13H 25O 7P 324.1 8.62 0.03 Dorsmanin A_RT2 8.166755 8.187446 8.180295 8.419918 8.591185 8.341342 7.180298 7.434043 6.951948 7.149811 7.295106 6.82387 5.506234 6.99249 7.319196 6.288757 8.016496 7.118099 7.655558 6.515283 6.776847 Dorsmanin A_RT2 INCHIKEY:UDSAJERKQRQHJR-WEVVVXLNSA-N C 20H 20O 4 324.1 8.42 0.01 Licoagrochalcone A_RT3 8.446509 8.086521 8.506963 7.947338 7.652446 8.184901 7.667464 8.103308 8.144695 8.273526 8.11592 8.276361 8.21716 8.143232 8.058611 7.745086 8.346548 8.060403 Licoagrochalcone A_RT3 INCHIKEY:TVUGLERLRIQATC-BJMVGYQFSA-N C 20H 20O 4 324.1 8.73 0.07 Dolasetron_RT1 8.164667 8.186001 8.173482 8.419918 8.617814 7.19 7.434043 7.283036 7.982324 7.359527 Dolasetron_RT1 CASNO:115956-12-2 C 19H 20N 2O 3 324.1 8.41 0 3.alpha.,6.alpha.-Mannotriose_RT2 9.593048 9.651984 9.615073 9.337852 9.65727 9.549002 9.526711 8.767487 8.626271 8.708239 3.alpha.,6.alpha.-Mannotriose_RT2 CASNO:121123-33-9 C 18H 32O 16 504.2 10.52 0.03 (S)-5-Amino-3-oxohexanoate_RT6 9.136435 9.166801 9.263186 9.152203 9.219703 8.062915 8.902501 9.211495 9.318698 9.165041 8.896688 (S)-5-Amino-3-oxohexanoate_RT6 HMDB:HMDB12131 C 6H 11NO 3 145.1 13.45 0.59 NCGC00179757-02![(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 4-hydroxybenzoate_RT2 7.248713 7.398907 7.74646 7.509332 7.378047 7.160868 8.273641 8.183625 8.182966 8.105855 7.341825 7.535163 6.988842 7.911308 7.866276 8.284062 8.157965 7.51756 7.799461 8.178363 7.961062 7.470777 NCGC00179757-02![(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 4-hydroxybenzoate_RT2 INCHIKEY:FTFZXPBVBBJTHV-OGJJZOIMSA-N C 19H 20O 9 392.1 7.05 0.36 RUTIN_RT1 9.350274 9.022262 9.935435 8.89073 9.297519 8.971085 7.172513 6.154205 7.226536 6.366791 5.023956 8.998135 9.011208 8.931042 8.699457 9.180381 9.327926 6.160391 6.55353 5.767731 RUTIN_RT1 INCHIKEY:IKGXIBQEEMLURG-GGFYDIPBSA-N C 27H 30O 16 610.2 9.43 0 Chlorogenoquinone_RT2 8.019901 8.245304 8.09002 7.803467 7.918576 8.901529 8.95965 8.646202 8.514814 9.28438 8.396447 7.344278 8.017622 7.977897 7.998015 7.974288 8.005322 8.751352 8.86017 8.705331 7.52836 8.137125 8.545312 Chlorogenoquinone_RT2 HMDB:HMDB29383 C 16H 16O 9 352.1 9.4 0.03 5-L-Glutamylglycine_RT3 6.620019 7.153913 6.84483 7.189474 7.396056 7.484591 7.809501 6.765219 7.827164 7.451443 6.513884 6.666036 7.683854 7.43363 7.484581 8.29969 7.548837 7.672036 7.580145 7.383221 7.207839 7.654768 6.761483 6.809411 5-L-Glutamylglycine_RT3 HMDB:HMDB11667 C 7H 12N 2O 5 204.1 8.03 0.09 2-Keto-L-gulonic acid_RT2 9.205683 9.163803 9.172158 9.200242 8.422625 9.125787 8.877068 8.680078 8.814471 8.246456 9.121069 8.894256 8.674493 8.771295 2-Keto-L-gulonic acid_RT2 CASNO:526-98-7 C 6H 10O 7 194 9.69 0.83 Ala-Glu-Lys_RT2 7.029914 6.301561 5.406876 5.618392 6.842289 7.276608 7.383398 6.717092 7.159422 7.565784 7.256127 7.566234 7.444079 7.506316 7.379183 7.647045 7.562782 7.937842 7.479376 7.869591 7.689591 8.106896 7.765282 7.317026 Ala-Glu-Lys_RT2 INCHIKEY:HMRWQTHUDVXMGH-UHFFFAOYSA-N C 14H 26N 4O 6 346.2 8.25 0 Hydroxyprolyl-Histidine 7.417581 7.934387 8.36828 7.737797 7.852056 7.843231 5.713855 7.323457 7.438793 7.017446 6.2476 6.814703 8.087906 7.836263 8.555043 7.656693 7.550706 7.930296 6.048448 7.508681 6.882772 5.439041 7.024072 6.895078 Hydroxyprolyl-Histidine HMDB:HMDB28865 C 11H 16N 4O 4 268.1 8.64 0.02 Cluster of 3,4-Dihydroxyhydrocinnamic acid (L-aspartic acid dibenzyl ester) amide_RT6 7.868363 8.119658 7.731096 8.093805 7.839169 7.708756 7.738583 7.702467 8.230709 8.106833 Cluster of 3,4-Dihydroxyhydrocinnamic acid (L-aspartic acid dibenzyl ester) amide_RT6 CASNO:615264-62-5 C 27H 27NO 7 477.2 10.31 0.56 3,4-Dihydroxyhydrocinnamic acid (L-aspartic acid dibenzyl ester) amide_RT6 7.045951 7.399083 8.093805 7.702467 8.230709 8.106833 3,4-Dihydroxyhydrocinnamic acid (L-aspartic acid dibenzyl ester) amide_RT6 CASNO:615264-62-5 C 27H 27NO 7 477.2 10.31 0.5 MLS001148629-01!_RT3 7.045951 7.399083 8.093805 MLS001148629-01!_RT3 INCHIKEY:JUQLTPCYUFPYKE-UHFFFAOYSA-N C 27H 25F 2N 3OS 477.2 10.3 0.02 Patulin_RT3 8.017664 7.69285 7.33628 8.160568 7.706647 7.580838 7.581699 7.492277 7.602259 8.135575 7.162737 7.240458 7.153332 7.193421 7.537023 7.369968 6.434603 5.492761 Patulin_RT3 HMDB:HMDB34299 C 7H 6O 4 154 8.35 0.01 Isoquercitin_RT4 7.665525 7.720283 8.000566 7.33885 8.114944 9.173685 8.897692 6.17452 7.390109 6.431287 Isoquercitin_RT4 CASNO:21637-25-2 C 21H 20O 12 464.1 10.36 0.13 4-O-8',5'-5''-Dehydrotriferulic acid_RT4 7.161166 6.92731 6.231318 6.245939 8.17067 7.498287 7.663157 7.874587 6.664667 4-O-8',5'-5''-Dehydrotriferulic acid_RT4 HMDB:HMDB29298 C 30H 26O 12 578.1 9.51 0.04 NCGC00180383-02!3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one_RT2 7.678175 7.551581 7.726662 6.305383 7.685941 7.712487 8.087037 8.012777 7.825014 7.813589 7.808167 7.484737 7.774588 7.671035 5.841298 7.815214 7.467666 8.092524 7.972601 8.075229 8.083864 7.4637 8.182465 NCGC00180383-02!3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one_RT2 INCHIKEY:ZITBJWXLODLDRH-UHFFFAOYSA-N C 20H 22O 7 374.1 2.35 0.69 4'-N-desmethylolanzapine_RT3 8.187222 8.815376 8.402387 8.740585 8.332163 8.76288 8.988688 9.144417 9.008235 8.897854 9.381137 7.464762 7.788009 7.952921 8.734436 8.898911 8.930935 9.06249 7.038911 8.819224 8.736882 5.895299 6.084146 6.622053 4'-N-desmethylolanzapine_RT3 HMDB:HMDB60959 C 16H 18N 4S 298.1 9.32 0 monoethyl succinate_RT5 8.212472 8.207467 8.409966 8.180671 8.47258 8.425782 8.58442 8.653353 8.382857 8.636149 8.020588 8.058402 7.915072 7.968471 8.126457 8.315379 8.292539 8.233801 8.463551 8.108663 8.011894 8.154826 7.968723 8.072821 monoethyl succinate_RT5 INCHIKEY:LOLKAJARZKDJTD-UHFFFAOYSA-N C 6H 10O 4 146.1 9.48 0.03 Cluster of De-O-methylsimmondsin_RT3 8.396305 9.232984 8.589977 9.370719 9.39547 8.56536 9.766905 9.921784 8.745225 9.691008 10.22886 8.46261 7.72592 8.17987 8.327694 9.718059 9.731042 9.851063 10.10338 9.632203 9.496488 10.2211 10.07076 9.935828 Cluster of De-O-methylsimmondsin_RT3 HMDB:HMDB41208 C 15H 23NO 9 361.1 9.15 0 De-O-methylsimmondsin_RT3 8.396305 8.578266 8.589977 8.740242 8.712067 8.56536 8.814723 8.798336 8.745225 8.592216 8.891367 8.46261 7.72592 8.17987 8.327694 8.783407 8.757979 8.70547 8.903761 8.741886 8.573611 9.080102 8.998954 8.660785 De-O-methylsimmondsin_RT3 HMDB:HMDB41208 C 15H 23NO 9 361.1 9.15 0 Varenicline tartrate_RT1 7.327648 7.356555 Varenicline tartrate_RT1 INCHIKEY:TWYFGYXQSYOKLK-LREBCSMRSA-N C 17H 19N 3O 6 361.1 9 0.42 Phenethyl rutinoside_RT2 7.513212 8.540376 7.555265 8.144209 7.250814 7.422743 6.632169 8.411132 8.399134 6.906221 8.358669 Phenethyl rutinoside_RT2 HMDB:HMDB32622 C 20H 30O 10 430.2 9.23 0.01 Val-Lys_RT1 8.338161 8.283575 8.072266 8.338978 8.294055 8.328149 7.875342 7.77958 7.961399 7.945701 7.662333 8.140905 8.467611 8.19284 8.457654 8.555681 8.657977 8.1355 8.165331 8.226878 8.319625 8.105733 8.498976 Val-Lys_RT1 INCHIKEY:JKHXYJKMNSSFFL-UHFFFAOYSA-N C 11H 23N 3O 3 245.2 9.66 0 Uridine diphosphategalactose 5.903327 7.061277 7.559756 6.620211 6.480002 5.928442 8.451872 8.129913 7.438339 7.301229 7.792819 7.558556 8.294886 7.753963 8.334619 7.23551 6.425437 6.0661 8.416651 8.584472 8.770811 8.615911 8.527222 8.061684 Uridine diphosphategalactose HMDB:HMDB00302 C 15H 24N 2O 17P 2 566.1 10.46 0.04 5,10-Methenyltetrahydrofolic acid 8.321765 8.312194 8.579285 8.22247 8.009286 7.936059 7.822291 7.752502 8.061305 7.391641 6.608566 7.003998 7.432683 7.7792 8.474329 7.911507 8.113575 7.89019 8.271049 8.506678 8.058519 5,10-Methenyltetrahydrofolic acid HMDB:HMDB01354 C 20H 21N 7O 6 455.2 8.13 0 Cluster of Dehydropachyrrhizone_RT2 8.566841 9.834328 8.466411 9.641277 8.51854 10.38254 9.129618 8.275023 9.188945 8.238928 7.841176 9.857566 10.13305 9.932183 5.572613 10.10305 10.18301 8.851865 9.275517 8.996597 8.375626 8.476394 7.863742 Cluster of Dehydropachyrrhizone_RT2 INCHIKEY:MSXPSNDSSMJJME-UHFFFAOYSA-N C 20H 12O 7 364.1 9.66 0.15 Dehydropachyrrhizone_RT2 7.463354 9.807121 9.607908 10.38014 9.129618 8.275023 9.188945 8.238928 7.841176 9.857566 10.13305 9.927533 5.572613 10.10305 10.18301 8.851865 9.275517 8.996597 8.375626 8.476394 7.863742 Dehydropachyrrhizone_RT2 INCHIKEY:MSXPSNDSSMJJME-UHFFFAOYSA-N C 20H 12O 7 364.1 9.66 0.45 Xanthotoxol glucoside_RT4 8.531197 8.617684 8.466411 8.510257 8.51854 8.124291 7.959523 Xanthotoxol glucoside_RT4 HMDB:HMDB38626 C 17H 16O 9 364.1 9.82 0 Caffeic acid 4-sulfate_RT3 8.211905 8.43954 5.007734 7.700212 6.70015 7.916757 8.117903 7.619409 8.984488 7.473421 8.652562 8.743749 7.161319 Caffeic acid 4-sulfate_RT3 HMDB:HMDB41708 C 9H 8O 7S 260 13.64 0.13 Quercetin 3-methyl ether 7-rhamnoside_RT4 7.58674 8.002753 7.499413 7.608545 7.228449 6.931788 7.464691 7.349792 7.55623 7.871689 7.424179 7.968042 7.480786 7.46437 7.320183 7.586221 6.808209 7.029047 6.8997 6.928915 Quercetin 3-methyl ether 7-rhamnoside_RT4 INCHIKEY:LZFDWQPXTCYLAG-VCGMHSNOSA-N C 22H 22O 11 462.1 8.66 0.3 cis-3-Hexenyl pyruvate_RT1 7.006495 7.34888 7.070671 7.031888 6.944493 7.471085 6.625914 6.640604 7.103532 7.631414 7.611358 7.417525 7.20817 7.10972 6.826936 7.034977 7.515098 7.597142 7.352515 7.519633 7.451869 7.624016 7.769007 7.771925 cis-3-Hexenyl pyruvate_RT1 HMDB:HMDB38276 C 9H 14O 3 170.1 1.43 0 LysoPC(16:0)_RT3 8.553731 LysoPC(16:0)_RT3 HMDB:HMDB10382 C 24H 50NO 7P 495.3 3.41 0.34 6'-Methoxypolygoacetophenoside_RT3 6.332702 6.151663 7.450931 6.756502 7.671915 7.183944 7.217622 7.20251 7.613541 7.319489 7.279713 7.336137 7.417891 6.475825 7.126872 5.564698 6.8639 7.01153 6'-Methoxypolygoacetophenoside_RT3 HMDB:HMDB35476 C 15H 20O 10 360.1 9.85 0.49 L-trans-5-Hydroxy-2-piperidinecarboxylic acid_RT2 11.15789 11.00545 11.25667 11.24862 11.20401 11.09386 10.87309 10.78788 10.84293 10.87474 10.98424 10.73278 11.01663 11.33199 10.93955 11.15877 11.20086 11.21832 10.98571 10.80467 10.85568 10.95199 10.77826 10.85438 L-trans-5-Hydroxy-2-piperidinecarboxylic acid_RT2 HMDB:HMDB29426 C 6H 11NO 3 145.1 9.65 0.03 N-Carbamoylsarcosine_RT4 8.258172 7.609141 8.327543 9.024472 N-Carbamoylsarcosine_RT4 HMDB:HMDB12265 C 4H 8N 2O 3 132.1 12.73 0.41 Phytosphingosine_RT2 9.393341 7.894367 9.261085 Phytosphingosine_RT2 CASNO:554-62-1 C 18H 39NO 3 317.3 2.72 0.46 1-(3-Methylbutanoyl)-6-apiosylglucose 7.381726 8.827232 7.432669 7.093546 10.78162 10.21052 7.752974 7.824322 9.747476 9.058089 8.130223 7.29084 10.87285 7.407691 6.762983 7.588949 10.03372 7.783861 7.006529 9.854054 7.224723 9.312151 7.541131 7.711863 1-(3-Methylbutanoyl)-6-apiosylglucose HMDB:HMDB39953 C 16H 28O 11 396.2 10.09 0.91 Ile-Pro_RT1 8.128867 8.002125 8.018703 7.997922 8.149529 8.239033 9.199459 Ile-Pro_RT1 INCHIKEY:BBIXOODYWPFNDT-UHFFFAOYSA-N C 11H 20N 2O 3 228.1 1.41 0.47 Cluster of methyl 9-(alpha-D-galactosyloxy)nonanoate_RT1 7.553369 7.595592 7.477009 7.358047 7.622373 7.603239 6.357391 7.728002 6.623701 7.526561 7.044721 7.045066 6.079899 7.637489 7.416513 7.798016 8.198149 7.724656 7.506358 7.18613 7.360067 7.164888 7.541611 6.872525 Cluster of methyl 9-(alpha-D-galactosyloxy)nonanoate_RT1 INCHIKEY:ZJZBQHWSENWEMY-CHUNWDLHSA-N C 16H 30O 8 350.2 1.46 0.29 methyl 9-(alpha-D-galactosyloxy)nonanoate_RT1 7.553369 7.595592 7.477009 7.358047 7.622373 7.603239 6.357391 7.728002 5.937472 7.461066 7.044721 7.045066 6.079899 7.637489 7.416513 7.798016 8.198149 7.724656 7.506358 7.18613 7.360067 7.164888 7.197271 6.872525 methyl 9-(alpha-D-galactosyloxy)nonanoate_RT1 INCHIKEY:ZJZBQHWSENWEMY-CHUNWDLHSA-N C 16H 30O 8 350.2 1.46 0.16 Phe-Gly-Lys_RT1 6.699569 5.57188 6.938435 6.049311 7.719606 5.937472 7.461066 7.005806 6.998563 6.079899 5.628042 5.217985 6.764043 6.497328 7.129009 7.197271 Phe-Gly-Lys_RT1 INCHIKEY:HBGFEEQFVBWYJQ-UHFFFAOYSA-N C 17H 26N 4O 4 350.2 1.49 0.36 Geraldol_RT8 8.661182 8.596612 8.938416 8.030616 7.82732 8.344168 9.364533 7.899592 9.05057 8.398826 Geraldol_RT8 CASNO:21511-25-1 C 16H 12O 6 300.1 11.22 0.37 Cluster of 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside_RT2 8.85082 8.127116 8.32949 8.830561 8.516228 8.736481 5.976254 6.878402 7.546087 8.369089 8.247832 8.248015 5.429458 Cluster of 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside_RT2 HMDB:HMDB39312 C 29H 30O 17 650.1 9.84 0 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside_RT2 8.85082 8.32949 8.830561 8.516228 8.736481 5.976254 6.878402 8.268782 8.247832 8.248015 5.429458 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside_RT2 HMDB:HMDB39312 C 29H 30O 17 650.1 9.84 0.01 Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside 8.127116 7.546087 7.683448 Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside HMDB:HMDB39184 C 28H 26O 18 650.1 10.07 0.57 Glucosan_RT13 8.98294 8.958114 10.10018 10.1888 10.26634 9.707784 9.694334 10.00023 Glucosan_RT13 INCHIKEY:TWNIBLMWSKIRAT-VFUOTHLCSA-N C 6H 10O 5 162.1 9.14 0.01 Mesquitol-4beta-ol_RT2 8.603954 7.948855 8.805184 8.74597 Mesquitol-4beta-ol_RT2 INCHIKEY:JEUXGAUBSWADEA-FPMFFAJLSA-N C 15H 14O 7 306.1 9.47 0.58 Val-Ile_RT5 8.594332 Val-Ile_RT5 CASNO:20556-14-3 C 11H 22N 2O 3 230.2 5.68 0.85 Miscanthoside_RT2 8.14884 7.838403 8.804083 10.35156 8.40801 Miscanthoside_RT2 HMDB:HMDB29544 C 21H 22O 11 450.1 8.28 0.68 (R)-Pantothenic acid 4'-O-b-D-glucoside 7.177665 7.355239 8.03321 7.933832 7.528799 7.832798 7.756049 7.487818 7.64777 7.738339 7.785138 7.382737 8.617518 7.481079 8.741035 7.16778 7.650013 8.031674 7.590301 7.562944 7.529377 7.571124 7.137939 6.766571 (R)-Pantothenic acid 4'-O-b-D-glucoside HMDB:HMDB33965 C 15H 27NO 10 381.2 9.2 0.06 Leu-Leu_RT6 7.774437 8.323975 Leu-Leu_RT6 CASNO:3303-31-9 C 12H 24N 2O 3 244.2 5.38 0.39 Glycerylphosphorylethanolamine_RT3 5.615187 6.353419 8.152546 8.30557 8.091131 8.26048 8.564458 8.604293 7.202924 4.92675 6.338395 6.978126 5.923492 7.655976 7.526726 8.107585 8.597171 8.654049 8.687161 Glycerylphosphorylethanolamine_RT3 HMDB:HMDB00114 C 5H 14NO 6P 215.1 10.26 0 nicotiflorin_RT5 8.224365 8.44608 8.388326 7.809499 5.547579 5.578651 7.634327 nicotiflorin_RT5 INCHIKEY:RTATXGUCZHCSNG-QHWHWDPRSA-N C 27H 30O 15 594.2 10.64 0.28 Flemichin D_RT2 7.581902 6.116441 6.970003 7.502604 7.899809 6.964552 7.544519 7.308223 8.269533 Flemichin D_RT2 INCHIKEY:DFVFCZXJTRKRPI-UHFFFAOYSA-N C 25H 26O 6 422.2 7.18 0 Fluoxetine 7.207669 6.952739 7.145676 6.724493 7.171352 7.239321 6.287006 6.891992 7.467508 6.451339 7.194016 6.892454 7.273285 7.378485 7.666554 7.857301 6.842963 7.517361 7.725328 7.66861 7.572568 7.228992 7.253129 Fluoxetine CASNO:54910-89-3 C 17H 18F 3NO 309.1 8.68 0.01 STACHYOSE_RT3 8.642935 8.520065 8.397037 7.459237 8.411457 8.223948 9.063898 8.610191 8.75506 8.301841 8.99402 8.649344 7.419176 7.631835 7.711849 7.935976 8.185174 7.924153 7.984895 8.383368 8.203362 8.481833 8.049449 8.574778 STACHYOSE_RT3 INCHIKEY:UQZIYBXSHAGNOE-UHFFFAOYSA-N C 24H 42O 21 666.2 11.51 0 3-Aminoadipic acid_RT12 8.547046 8.228369 8.69989 8.730845 8.933773 8.514596 8.699284 8.82669 8.889072 8.425229 8.664348 8.649882 9.187669 8.157107 9.209704 8.752423 8.92311 8.734703 8.528052 7.952361 8.876903 3-Aminoadipic acid_RT12 CASNO:40967-78-0 C 6H 11NO 4 161.1 10.15 0.75 Luteolin 3',4'-diglucuronide 7.527215 7.784425 7.26783 7.818893 7.803118 7.510881 6.726634 6.590153 6.809015 7.099506 7.447369 7.546182 6.984947 5.988115 6.055226 6.900823 7.054322 6.282136 5.455931 Luteolin 3',4'-diglucuronide INCHIKEY:YCWTXXXAMOMFHY-AJYLMHCWSA-N C 28H 28O 17 636.1 9.31 0 6-Deoxyfagomine_RT3 6.913744 5.371086 5.911615 6.952704 7.482403 7.145853 6.998741 6.75883 8.18674 6.722843 6.807482 7.122398 6.438126 6.957148 7.142324 7.870594 7.324718 7.54047 7.882013 7.409911 7.248742 6-Deoxyfagomine_RT3 HMDB:HMDB36382 C 6H 13NO 2 131.1 9.33 0 Propyl 1-(propylsulfinyl)propyl disulfide_RT3 8.48468 8.634173 7.970398 8.630687 8.464411 7.750201 8.683278 9.648569 8.381868 8.48283 8.949995 8.468968 8.281355 8.510599 8.503892 8.671964 8.75788 8.712565 9.166754 8.611821 8.52584 9.201143 8.963735 8.929631 Propyl 1-(propylsulfinyl)propyl disulfide_RT3 HMDB:HMDB33071 C 9H 20OS 3 240.1 8.83 0.11 Cluster of Syringic acid_RT6 7.346027 7.886423 7.688213 8.010861 7.756527 7.775119 8.190789 7.894317 8.060671 7.7885 8.220717 8.32105 7.430402 7.788888 6.981442 7.537434 7.485683 7.995213 8.636975 7.669533 7.712528 8.072143 7.375028 7.806897 Cluster of Syringic acid_RT6 CASNO:530-57-4 C 9H 10O 5 198.1 8.39 0.21 Syringic acid_RT6 7.346027 7.54508 7.147894 7.537603 7.756527 7.442464 8.018633 7.894317 7.904902 7.7885 8.220717 8.020572 7.430402 7.096718 6.981442 7.537434 7.485683 7.841487 8.636975 7.669533 7.712528 8.072143 7.375028 7.540145 Syringic acid_RT6 CASNO:530-57-4 C 9H 10O 5 198.1 8.39 0.02 4-Methyldibenzothiophene_RT6 7.622279 7.540577 7.832826 7.503567 7.895544 7.60233 7.53981 7.947318 8.019466 7.690262 7.469578 8.489113 7.376671 7.492288 7.243104 7.468651 4-Methyldibenzothiophene_RT6 HMDB:HMDB40164 C 13H 10S 198.1 8.9 0.8 Ethyl gallate_RT7 7.622279 7.540577 7.832826 7.503567 7.705688 7.53981 8.019466 7.690262 7.469578 7.468651 Ethyl gallate_RT7 HMDB:HMDB33836 C 9H 10O 5 198.1 9.06 0.7 Nis(monooleoylglycero)phosphate (S,R Isomer) 7.696707 9.817692 9.912726 7.514603 7.466991 10.12565 5.822097 9.970487 7.902597 9.542624 6.273752 7.165443 7.201152 7.533906 6.018652 Nis(monooleoylglycero)phosphate (S,R Isomer) CASNO:748759-46-8 C 42H 79O 10P 774.5 1.4 0 beta-D-Galactopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->6)-D-mannose_RT2 7.583584 8.893334 8.706223 7.572675 8.974882 8.83708 7.854125 7.823775 8.242448 8.059566 6.003991 7.622495 8.580674 8.852253 8.616212 8.29918 8.963614 7.755451 8.186255 8.572004 8.515494 8.338269 7.509234 7.681672 beta-D-Galactopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->6)-D-mannose_RT2 HMDB:HMDB41224 C 18H 33NO 15 503.2 10.26 0.1 2',3'-cyclic AMP_RT1 5.774136 7.287192 2',3'-cyclic AMP_RT1 INCHIKEY:KMYWVDDIPVNLME-KQYNXXCUSA-N C 10H 12N 5O 6P 329.1 8.02 0.36 Pyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine_RT7 10.04871 8.902554 8.938409 8.9256 10.10075 10.06709 8.461342 8.445662 8.387423 8.219187 8.164546 8.257376 9.007811 9.306169 9.067845 9.660679 8.633125 8.900541 7.420451 5.77912 8.730918 8.504235 Pyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine_RT7 HMDB:HMDB32499 C 8H 15NS 2 189.1 9.92 0.02 3-oxohexacosanoic acid_RT1 6.990672 6.855866 7.439986 7.339782 6.660671 6.304029 3-oxohexacosanoic acid_RT1 INCHIKEY:PJQXMTFEXFYZCU-UHFFFAOYSA-N C 26H 50O 3 410.4 1.36 0.33 Rutin_RT2 9.401693 8.797268 9.872198 9.796142 9.931427 7.93659 9.921808 10.00097 9.970208 9.128582 9.51694 9.417246 7.296543 Rutin_RT2 CASNO:115888-40-9 C 27H 30O 16 610.2 10.77 0 cis-Aconitic acid_RT3 7.960891 8.019208 8.693584 7.977145 8.357995 8.47195 7.902838 7.743267 7.834513 8.196132 7.995139 7.694031 7.630618 7.707293 cis-Aconitic acid_RT3 CASNO:585-84-2 C 6H 6O 6 174 10.37 0.17 MLS001216204-01! 8.840169 7.37559 8.805614 7.258097 8.996612 8.857546 7.124627 6.193469 7.459939 7.299639 7.157825 5.530239 7.19307 6.689362 7.504017 7.913135 6.618826 6.134719 6.048396 7.042537 6.111609 6.121446 MLS001216204-01! INCHIKEY:HNNIWKQLJSNAEQ-UHFFFAOYSA-N C 19H 24ClN 3O 345.2 9.52 0.01 Ala-Lys_RT1 7.776074 7.747989 7.970904 7.817172 8.100307 8.38425 7.903611 7.773551 8.052014 8.124887 7.877291 8.109447 7.948867 8.343101 8.131266 8.198874 8.448042 8.41616 7.818124 7.957681 8.059423 8.15723 8.14558 8.211338 Ala-Lys_RT1 INCHIKEY:QXRNAOYBCYVZCD-UHFFFAOYSA-N C 9H 19N 3O 3 217.1 10.57 0.26 UROCANATE_RT6 7.479493 6.825048 5.948564 6.987032 8.257982 6.97059 7.781641 7.981903 7.263588 8.418612 7.622193 6.716476 5.969625 6.531266 5.805457 8.222543 7.894412 7.837278 7.760649 UROCANATE_RT6 INCHIKEY:LOIYMIARKYCTBW-UHFFFAOYSA-N C 6H 6N 2O 2 138 8.9 0.47 Geraldol_RT10 7.436985 7.486612 7.966421 7.452478 7.613106 8.093726 9.037426 7.822386 8.289964 7.951806 Geraldol_RT10 CASNO:21511-25-1 C 16H 12O 6 300.1 11.97 0.14 NCGC00380241-01!5-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one_RT2 8.182175 NCGC00380241-01!5-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one_RT2 INCHIKEY:DXBGTODWNFZHCD-LMXXTMHSSA-N C 16H 18O 8 338.1 3.03 0.34 D-GLUCURONIC ACID_RT3 8.155277 8.581017 8.506358 8.521049 8.039431 8.171492 9.298776 8.72607 7.640841 7.985431 D-GLUCURONIC ACID_RT3 INCHIKEY:AEMOLEFTQBMNLQ-UHFFFAOYSA-N C 6H 10O 7 194 9.87 0.82 Propyl 1-(propylthio)propyl disulfide_RT2 7.892849 7.851431 8.338161 7.785498 7.569481 8.450534 6.59206 7.180477 6.571024 6.351019 7.468149 7.43476 7.507146 6.772895 7.547272 7.539136 7.394781 7.291627 6.648904 5.924822 5.492836 Propyl 1-(propylthio)propyl disulfide_RT2 HMDB:HMDB33040 C 9H 20S 3 224.1 8.27 0 3,5,7-Trihydroxyflavone 3-glucoside-8-sulfate_RT15 7.152225 6.737018 8.928777 8.655702 8.814257 8.900866 9.119283 6.262698 5.363824 5.267552 8.997466 7.797123 3,5,7-Trihydroxyflavone 3-glucoside-8-sulfate_RT15 INCHIKEY:IFHBLQSSJDMWJS-DLBNBXSVSA-N C 21H 20O 13S 512.1 12.91 0.01 L-beta-aspartyl-L-aspartic acid _RT2 9.469769 7.711199 9.697898 7.372418 7.307662 10.02982 10.33165 10.15398 7.963975 7.460488 7.060524 8.096951 9.971807 9.828672 9.603129 10.27958 10.41805 10.55473 7.967703 9.082299 8.863939 10.29546 10.29568 7.97176 L-beta-aspartyl-L-aspartic acid _RT2 HMDB:HMDB11163 C 8H 12N 2O 7 248.1 10.17 0.15 2-amino-5-oxocyclohex-1-enecarbonyl-CoA_RT2 8.162907 8.058963 5.62456 5.911273 7.270956 8.479163 7.779193 6.805362 7.350122 6.649161 5.964826 2-amino-5-oxocyclohex-1-enecarbonyl-CoA_RT2 INCHIKEY:CNGNJOBQFRZLRY-TYHXJLICSA-N C 28H 43N 8O 18P 3S 904.2 21.26 0.01 Cluster of Vitexin_RT8 7.141671 7.367552 8.276575 7.387417 Cluster of Vitexin_RT8 INCHIKEY:SGEWCQFRYRRZDC-YJQKKJGLSA-N C 21H 20O 10 432.1 12.35 0.07 Vitexin_RT8 7.141671 7.367552 8.276575 7.387417 Vitexin_RT8 INCHIKEY:SGEWCQFRYRRZDC-YJQKKJGLSA-N C 21H 20O 10 432.1 12.35 0.07 17-Beta-Estradiol-3,17-beta-sulfate_RT2 8.274136 17-Beta-Estradiol-3,17-beta-sulfate_RT2 HMDB:HMDB41620 C 18H 24O 8S 2 432.1 12.15 0.34 Cluster of Isoliquiritigenin 4-O-(5'''-O-feruloyl)-apiofuranosyl-(1'''->2'')-glucoside 8.072475 8.090295 7.871204 7.797375 7.703542 8.143997 6.542669 7.381034 7.855393 7.495282 7.946963 7.926967 7.995194 Cluster of Isoliquiritigenin 4-O-(5'''-O-feruloyl)-apiofuranosyl-(1'''->2'')-glucoside INCHIKEY:BYQKEKUAWGGZTQ-PZCQLURBSA-N C 36H 38O 16 726.2 9.81 0 Isoliquiritigenin 4-O-(5'''-O-feruloyl)-apiofuranosyl-(1'''->2'')-glucoside 8.072475 8.090295 7.871204 7.797375 7.703542 8.143997 6.542669 7.381034 7.855393 7.495282 7.946963 7.926967 7.995194 Isoliquiritigenin 4-O-(5'''-O-feruloyl)-apiofuranosyl-(1'''->2'')-glucoside INCHIKEY:BYQKEKUAWGGZTQ-PZCQLURBSA-N C 36H 38O 16 726.2 9.81 0 Naringenin 7-O-(2'',6''-di-O-alpha-rhamnopyranosyl)-beta-glucopyranoside 7.706015 7.417388 8.001474 6.542669 7.433537 7.732821 7.914402 Naringenin 7-O-(2'',6''-di-O-alpha-rhamnopyranosyl)-beta-glucopyranoside INCHIKEY:BRDVWIOUHLWIGN-AVNVJRTMSA-N C 33H 42O 18 726.2 9.97 0.52 Cluster of Okanin 4-methyl ether 4'-O-(2''-O-caffeoyl-6''-O-acetylglucoside)_RT2 7.935296 8.084893 8.318081 8.211355 8.309688 8.238386 7.738222 7.991705 8.243979 8.144438 8.172297 7.752197 7.168002 6.062529 8.006557 7.406867 7.989361 Cluster of Okanin 4-methyl ether 4'-O-(2''-O-caffeoyl-6''-O-acetylglucoside)_RT2 INCHIKEY:CXLJITRXRSNEQL-VHNCEHAZSA-N C 33H 32O 15 668.2 9.9 0 Okanin 4-methyl ether 4'-O-(2''-O-caffeoyl-6''-O-acetylglucoside)_RT2 7.935296 8.084893 8.318081 8.211355 8.309688 8.238386 7.991705 7.106207 8.144438 8.172297 7.301644 7.168002 6.062529 Okanin 4-methyl ether 4'-O-(2''-O-caffeoyl-6''-O-acetylglucoside)_RT2 INCHIKEY:CXLJITRXRSNEQL-VHNCEHAZSA-N C 33H 32O 15 668.2 9.9 0 8-Hydroxyluteolin 7-[6'''-acetylallosyl-(1->2)-glucoside]_RT2 7.749708 7.976421 8.256159 8.040081 8.201589 8.165052 7.738222 7.991705 8.211144 8.109962 8.147745 7.562187 8.006557 7.406867 7.989361 8-Hydroxyluteolin 7-[6'''-acetylallosyl-(1->2)-glucoside]_RT2 INCHIKEY:HLGKHCVGTSTFAJ-GCBQWBCUSA-N C 29H 32O 18 668.2 10.04 0.01 ent-Catechin 3-O-gallate_RT1 5.693524 6.63716 6.866879 6.430371 7.350944 6.160157 7.359643 7.231582 7.476931 9.072648 7.075583 6.235507 7.592738 6.105618 ent-Catechin 3-O-gallate_RT1 INCHIKEY:LSHVYAFMTMFKBA-CTNGQTDRSA-N C 22H 18O 10 442.1 9.25 0.41 PC(18:0/16:1(9Z))_RT1 6.14024 7.353467 5.815274 8.334148 8.705089 9.566304 5.443778 6.145893 8.347765 7.015727 5.469213 PC(18:0/16:1(9Z))_RT1 INCHIKEY:QRSPNOMDLRZDPG-RRHRGVEJSA-N C 42H 82NO 8P 759.6 1.48 0.27 Cluster of Loquatoside_RT2 7.652386 7.468229 7.974113 8.171264 8.650507 7.627864 7.594535 6.790906 5.761519 7.390877 7.344522 Cluster of Loquatoside_RT2 HMDB:HMDB41238 C 20H 22O 11 438.1 9.26 0 Loquatoside_RT2 7.58883 7.468229 7.974113 8.082602 8.650507 7.627864 7.577214 6.790906 5.761519 Loquatoside_RT2 HMDB:HMDB41238 C 20H 22O 11 438.1 9.26 0 Doripenem Hydrate_RT3 7.369473 7.197542 7.803713 7.765809 7.504134 7.531349 Doripenem Hydrate_RT3 INCHIKEY:NTUBEBXBDGKBTJ-GEQDNMCDSA-N C 15H 26N 4O 7S 2 438.1 9.37 0.01 Cluster of "MLS001159078-01!2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-[2-(1H-indol-3-yl)ethyl]propanamide"_RT1 7.277036 7.198218 7.314283 6.802958 7.070764 7.246321 7.099459 7.359308 5.963677 6.13201 7.410567 7.940454 7.595097 6.818954 7.311336 7.037632 6.903638 7.200867 7.532677 8.082753 7.723511 7.386395 7.18302 7.38534 Cluster of "MLS001159078-01!2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-[2-(1H-indol-3-yl)ethyl]propanamide"_RT1 INCHIKEY:RPNCFIWEUHDOMG-UHFFFAOYSA-N C 24H 24N 2O 4 404.2 9.84 0.74 MLS001159078-01!2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-[2-(1H-indol-3-yl)ethyl]propanamide_RT1 7.277036 7.198218 7.314283 6.802958 7.070764 7.246321 7.099459 7.359308 5.963677 6.13201 7.410567 7.54624 7.595097 6.818954 7.311336 7.037632 6.903638 7.200867 7.532677 8.082753 7.723511 7.386395 7.18302 7.38534 MLS001159078-01!2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-[2-(1H-indol-3-yl)ethyl]propanamide_RT1 INCHIKEY:RPNCFIWEUHDOMG-UHFFFAOYSA-N C 24H 24N 2O 4 404.2 9.84 0.64 Furomammea D_RT1 7.936041 Furomammea D_RT1 HMDB:HMDB33708 C 22H 28O 7 404.2 10.02 0.34 Viscutin 1_RT5 7.294695 9.195988 9.031044 9.398428 9.125045 9.477641 9.337273 9.224291 9.060398 8.705962 9.244279 9.015628 8.869931 9.272414 9.208184 Viscutin 1_RT5 INCHIKEY:TXPZFODNQVHXLF-RLFCAORJSA-N C 27H 26O 11 526.1 10.79 0.21 PI(18:4(6Z,9Z,12Z,15Z)/0:0)_RT1 9.455506 9.259363 9.487087 9.455092 9.319316 9.703393 6.004565 8.602437 9.249854 8.83888 9.175025 9.298073 9.482138 PI(18:4(6Z,9Z,12Z,15Z)/0:0)_RT1 INCHIKEY:RZLNVOWKGBDTLF-PDWVIOGTSA-N C 27H 45O 12P 592.3 1.41 0 (S)-dihydrolipoic acid_RT1 9.011353 9.010463 9.16037 8.878407 9.197075 9.193582 8.900712 8.889212 8.91381 9.139288 9.12408 5.947512 8.880184 9.086144 9.066619 9.023894 8.78643 9.03059 9.317638 9.052472 8.759675 9.082846 9.063338 8.995444 (S)-dihydrolipoic acid_RT1 INCHIKEY:IZFHEQBZOYJLPK-ZETCQYMHSA-N C 8H 16O 2S 2 208.1 9.46 0.48 Cluster of Artonol E_RT6 7.375723 7.16644 6.346132 6.842652 7.596701 6.846153 7.434572 7.202342 6.104276 6.900198 7.335381 7.343566 7.487998 7.604548 6.691946 6.815435 7.230289 6.244007 8.186828 7.546281 6.957611 6.698546 Cluster of Artonol E_RT6 INCHIKEY:CNWSDOLXOOXOCZ-UHFFFAOYSA-N C 26H 24O 7 448.2 9.55 0.16 Artonol E_RT6 7.375723 7.16644 6.346132 6.842652 7.596701 6.846153 7.434572 7.202342 6.104276 6.900198 7.335381 7.343566 7.487998 7.604548 6.691946 6.815435 7.230289 6.244007 8.186828 7.546281 6.957611 6.698546 Artonol E_RT6 INCHIKEY:CNWSDOLXOOXOCZ-UHFFFAOYSA-N C 26H 24O 7 448.2 9.55 0.16 7-Hydroxy-8-O-methylaloin B_RT2 7.375723 7.151721 6.842652 7.020452 6.846153 6.821648 6.978504 6.104276 6.070343 7.335381 7.343566 7.446809 7.565299 6.691946 6.815435 6.244007 7.57531 6.32618 6.922332 6.698546 7-Hydroxy-8-O-methylaloin B_RT2 HMDB:HMDB31586 C 22H 24O 10 448.1 9.89 0.26 MLS001146454-01!(2S)-3-(1H-indol-3-yl)-2-[[2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid_RT6 5.68922 7.462807 6.807368 6.830657 7.519297 5.849819 MLS001146454-01!(2S)-3-(1H-indol-3-yl)-2-[[2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid_RT6 INCHIKEY:WADHQNBEDDSGQE-HXUWFJFHSA-N C 25H 24N 2O 6 448.2 9.09 0.2 Phytosphingosine_RT1 7.912169 8.090846 7.786402 8.126081 8.090813 8.197563 8.185319 7.408137 8.185749 7.80059 8.02384 8.278796 8.092836 7.701729 8.331352 8.409308 8.410841 Phytosphingosine_RT1 CASNO:554-62-1 C 18H 39NO 3 317.3 1.4 0.55 Geraldol_RT5 7.484248 Geraldol_RT5 CASNO:21511-25-1 C 16H 12O 6 300.1 8.44 0.34 URIDINE-5-MONOPHOSPHATE_RT3 6.096964 8.221861 8.254201 7.62016 7.541265 7.524799 7.825886 7.003825 6.91946 7.305639 6.171037 5.824337 5.464478 7.868824 7.9239 8.053785 7.86523 8.138468 7.895393 URIDINE-5-MONOPHOSPHATE_RT3 INCHIKEY:DJJCXFVJDGTHFX-UHFFFAOYSA-N C 9H 13N 2O 9P 324 10.46 0 5,6-Dihydrouridine_RT2 5.753091 5.503001 6.162667 7.192325 7.15902 7.206192 6.808657 7.725441 7.058887 6.493887 6.971077 8.774113 8.441191 8.55151 6.94211 6.950365 6.189737 7.319217 5,6-Dihydrouridine_RT2 HMDB:HMDB00497 C 9H 14N 2O 6 246.1 9.75 0.29 Cluster of 5-Acetylamino-6-formylamino-3-methyluracil_RT1 6.382898 6.972278 7.964495 7.694159 8.036818 8.056242 8.422033 8.225327 8.225587 8.302407 8.47257 7.832879 7.966145 8.328715 8.110589 8.201904 8.305469 8.373201 8.637135 8.62866 8.40347 8.744626 8.699941 8.69446 Cluster of 5-Acetylamino-6-formylamino-3-methyluracil_RT1 HMDB:HMDB11105 C 8H 10N 4O 4 226.1 8.79 0 5-Acetylamino-6-formylamino-3-methyluracil_RT1 6.382898 6.972278 7.964495 7.694159 8.036818 8.056242 8.422033 8.225327 8.225587 8.302407 8.47257 7.832879 7.966145 8.328715 8.110589 8.201904 8.305469 8.373201 8.637135 8.45772 8.40347 8.744626 8.699941 8.69446 5-Acetylamino-6-formylamino-3-methyluracil_RT1 HMDB:HMDB11105 C 8H 10N 4O 4 226.1 8.79 0 Xanthene-9-carboxylic acid_RT1 7.881297 7.962942 7.99611 7.758499 7.737499 7.861681 8.080833 7.576978 7.886336 7.714456 7.852472 7.966684 7.924075 7.547244 8.421497 7.921462 7.840344 8.489809 8.411115 Xanthene-9-carboxylic acid_RT1 CASNO:82-07-5 C 14H 10O 3 226.1 8.92 0.14 Trp-Ser-Lys_RT1 6.778932 6.687179 7.594292 7.218996 7.843231 7.294235 5.721739 5.995479 7.246152 6.410988 6.608076 6.161215 5.358959 6.819345 Trp-Ser-Lys_RT1 INCHIKEY:WSMVEHPVOYXPAQ-UHFFFAOYSA-N C 20H 29N 5O 5 419.2 1.33 0 Verbenalin_RT3 7.553968 6.997121 7.241772 7.170044 7.673273 7.756904 6.904362 8.158854 7.276489 7.372623 7.463399 8.50428 7.132198 7.860579 6.789912 8.306336 7.800966 7.712445 8.199118 7.173697 6.863948 5.951196 8.078662 8.943462 Verbenalin_RT3 INCHIKEY:HLXRWTJXGMHOFN-XJSNKYLASA-N C 17H 24O 10 388.1 7.41 0.95 .beta.-Homoproline_RT5 7.678784 7.565215 7.73934 7.75303 7.982142 8.256565 8.192248 8.150824 8.179391 7.870321 8.46964 8.0768 8.256781 8.238216 8.040566 8.175122 8.298011 8.114336 8.090094 8.068896 8.514534 8.237659 8.014519 .beta.-Homoproline_RT5 CASNO:56879-46-0 C 6H 11NO 2 129.1 14.97 0.09 2-Keto-6-acetamidocaproate_RT7 8.829655 8.70837 8.842492 8.628397 8.871971 8.978943 8.425275 8.505479 7.242516 8.532107 8.709687 8.712531 8.719696 8.906838 9.001696 8.193383 8.428181 8.431253 2-Keto-6-acetamidocaproate_RT7 HMDB:HMDB12150 C 8H 13NO 4 187.1 8.69 0 Geraldol_RT9 7.226844 8.753951 8.609974 8.476468 8.242558 9.530769 9.774965 8.083371 Geraldol_RT9 CASNO:21511-25-1 C 16H 12O 6 300.1 11.35 0.66 Cluster of SQDG 33:0 7.554677 7.206905 6.194541 5.440446 5.758592 5.169734 5.83934 Cluster of SQDG 33:0 INCHIKEY:YZERVIXNUDAKQZ-CWHNQIEISA-N C 42H 80O 12S 808.5 1.09 0 SQDG 33:0 7.554677 7.206905 6.194541 5.440446 5.758592 5.169734 5.83934 SQDG 33:0 INCHIKEY:YZERVIXNUDAKQZ-CWHNQIEISA-N C 42H 80O 12S 808.5 1.09 0 PG(22:4(7Z,10Z,13Z,16Z)/17:2(9Z,12Z)) 7.554677 5.169734 5.83934 PG(22:4(7Z,10Z,13Z,16Z)/17:2(9Z,12Z)) INCHIKEY:RZJDDYKTBXFISQ-MEBNFXOHSA-N C 45H 77O 10P 808.5 1.14 0.34 PG(O-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 7.206905 6.194541 5.440446 5.758592 PG(O-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) INCHIKEY:SXOXECGKJGBUBU-FEUXLCLISA-N C 46H 81O 9P 808.6 1.04 0.02 Phosphoribosyl formamidocarboxamide_RT2 7.499046 7.618206 7.826854 7.813373 6.356242 6.895542 7.68861 6.241154 6.176345 6.845218 7.236474 6.947884 7.530941 6.153078 6.214748 7.542437 7.030079 6.419212 7.846706 7.064984 6.925226 Phosphoribosyl formamidocarboxamide_RT2 HMDB:HMDB01439 C 10H 15N 4O 9P 366.1 9.7 0.56 17-Phenyl trinor prostaglandin E2 serinol amide 6.222129 5.605471 6.752962 7.059766 4.831536 5.689776 7.848469 6.841299 8.063312 17-Phenyl trinor prostaglandin E2 serinol amide CASNO:1193782-16-9 C 26H 37NO 6 459.3 7.36 0 MLS002153167-01!SQ 22,53617318-31-9_RT6 8.577011 6.027409 8.59246 8.950712 8.931229 8.458692 8.44826 9.066087 8.521397 8.53917 8.854495 8.336776 8.300435 8.240829 MLS002153167-01!SQ 22,53617318-31-9_RT6 INCHIKEY:UKHMZCMKHPHFOT-UHFFFAOYSA-N C 9H 11N 5O 205.1 9.33 0.01 NCGC00169169-02![3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trimethoxybenzoate_RT2 8.090116 8.175502 7.313289 7.340001 8.072664 8.553807 6.403982 6.090919 7.242807 7.048006 8.480663 8.075667 8.159528 8.283948 8.034347 8.049301 6.387758 7.525877 7.263909 NCGC00169169-02![3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trimethoxybenzoate_RT2 INCHIKEY:QRWNMJBTANFMHA-UHFFFAOYSA-N C 16H 22O 10 374.1 8.14 0 beta-Micropteroxanthin_RT3 6.921426 7.546271 7.873239 7.805947 7.958812 7.646923 8.944494 7.640825 8.175724 8.83255 9.026364 7.612707 7.453629 8.681323 7.241509 7.397044 8.773784 7.997453 7.710433 8.196535 9.034982 8.245268 8.919496 beta-Micropteroxanthin_RT3 HMDB:HMDB38505 C 27H 40O 2 396.3 7.06 0.14 Hygromycin B_RT2 5.26668 5.723449 7.129093 8.508597 6.884561 7.999476 7.760144 7.012305 5.172114 6.398402 8.060189 8.563744 7.960005 7.984315 7.29316 Hygromycin B_RT2 HMDB:HMDB34229 C 20H 37N 3O 13 527.2 2.65 0 (2R,2'S)-Isobuteine_RT2 7.923914 7.786598 7.852113 7.602798 8.044418 8.0434 7.557674 7.48924 7.895492 7.582652 7.641142 7.980408 8.193983 7.860913 8.201164 8.059155 7.426667 7.602552 7.243574 7.925585 7.783292 (2R,2'S)-Isobuteine_RT2 HMDB:HMDB30411 C 7H 13NO 4S 207.1 8.22 0.38 5,6,7,3',4'-Pentahydroxyisoflavone_RT4 8.645512 8.716015 8.976407 8.754213 8.621072 8.592853 8.286475 8.143932 8.133899 7.994545 7.788889 7.588027 8.338024 8.060195 8.5099 8.400831 8.64531 8.693857 8.388944 8.303605 7.728583 7.463692 7.724188 7.621479 5,6,7,3',4'-Pentahydroxyisoflavone_RT4 HMDB:HMDB41687 C 15H 10O 7 302 11.8 0 Vitexin-2''-O-rhamnoside_RT2 8.325021 8.250682 9.30244 8.069902 Vitexin-2''-O-rhamnoside_RT2 CASNO:64820-99-1 C 27H 30O 14 578.2 8.66 0.52 Phthalic anhydride_RT2 8.321652 8.646935 8.576808 8.207806 9.989096 9.89819 Phthalic anhydride_RT2 CASNO:85-44-9 C 8H 4O 3 148 1.49 0.37 1,2,10-Trihydroxydihydro-trans-linalyl oxide 7-O-beta-D-glucopyranoside_RT1 8.230363 8.070171 8.703663 7.896517 8.486892 8.6014 7.041616 6.793033 8.224571 8.178507 8.02623 8.549327 8.565748 8.613588 7.000219 7.284477 5.47743 1,2,10-Trihydroxydihydro-trans-linalyl oxide 7-O-beta-D-glucopyranoside_RT1 HMDB:HMDB33237 C 16H 30O 10 382.2 8.72 0 Demethyltorosaflavone C_RT1 8.011914 8.25948 8.183009 8.312542 8.214295 7.8306 6.609213 5.65568 6.411887 5.635033 7.902176 8.083859 8.129592 8.145311 7.64577 7.695237 6.635768 7.271494 6.649601 6.984436 6.049633 5.466962 Demethyltorosaflavone C_RT1 INCHIKEY:VILOWVUOQBNWPP-UHFFFAOYSA-N C 21H 14O 8 394.1 9.26 0 Val-Val_RT5 8.000358 8.674483 8.643636 8.192332 8.484261 8.392234 7.53578 7.667873 Val-Val_RT5 CASNO:3918-94-3 C 10H 20N 2O 3 216.1 6.56 0.35 (22E)-3alpha,12alpha-Dihydroxy-5beta-chol-22-en-24-oic Acid_RT6 9.577698 9.68306 10.03181 9.995276 9.696142 10.18446 10.29901 9.613174 9.61561 9.763866 9.530249 9.548368 9.668817 9.711742 9.700809 9.666963 9.94471 10.02872 (22E)-3alpha,12alpha-Dihydroxy-5beta-chol-22-en-24-oic Acid_RT6 INCHIKEY:RFZOTNNDUHYGNN-RQBLKUNCSA-N C 24H 38O 4 390.3 21.34 0 Cluster of 3,6,2',3'-Tetrahydroxyflavone_RT3 6.775043 7.640537 7.874186 8.15028 7.69053 8.955461 7.70753 7.868945 7.465522 7.916323 7.944332 7.905525 7.734911 8.03898 6.280881 5.243498 7.794942 7.778108 7.755054 Cluster of 3,6,2',3'-Tetrahydroxyflavone_RT3 CASNO:108239-98-1 C 15H 10O 6 286 10.58 0.04 3,6,2',3'-Tetrahydroxyflavone_RT3 6.775043 7.640537 7.874186 8.15028 7.69053 8.955461 7.70753 7.868945 7.465522 7.916323 7.944332 7.905525 7.734911 8.03898 6.280881 5.243498 7.794942 7.778108 7.755054 3,6,2',3'-Tetrahydroxyflavone_RT3 CASNO:108239-98-1 C 15H 10O 6 286 10.58 0.04 Maritimetin_RT3 8.875317 7.70753 7.866383 7.916323 7.944332 7.794942 7.778108 7.755054 Maritimetin_RT3 HMDB:HMDB29711 C 15H 10O 6 286 10.24 0.47 Thesinine 4'-O-glucoside_RT1 8.481703 8.127051 8.665989 8.227153 8.147539 8.422576 7.850048 7.856459 7.742712 7.764149 8.119787 8.314032 8.450611 8.853741 8.431407 8.049986 7.818335 7.948727 7.828999 7.982974 7.760959 8.283556 8.136221 7.674466 Thesinine 4'-O-glucoside_RT1 HMDB:HMDB39900 C 23H 31NO 8 449.2 1.43 0 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine_RT3 5.64815 6.473601 6.581246 5.463402 7.118337 7.847034 7.663409 7.412773 6.57673 6.000017 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine_RT3 CASNO:130614-06-1 C 42H 80NO 8P 757.6 2.56 0 Graecunin G_RT3 8.81889 8.715167 8.87157 8.727925 8.803768 8.919596 8.892159 8.577916 9.082801 8.640717 8.982505 9.002854 9.213308 8.96809 9.086691 Graecunin G_RT3 HMDB:HMDB39514 C 45H 72O 17 884.5 7.64 0 Prodelphinidin B_RT2 8.854301 8.873839 8.815014 8.880188 8.92215 7.002475 5.67836 Prodelphinidin B_RT2 HMDB:HMDB37652 C 30H 26O 14 610.1 12.86 0.4 3alpha,12alpha-Dihydroxy-5beta-chol-9(11)-en-24-oic Acid_RT3 8.509382 9.638236 9.796257 8.183267 8.502399 8.898046 8.067079 9.711893 3alpha,12alpha-Dihydroxy-5beta-chol-9(11)-en-24-oic Acid_RT3 INCHIKEY:XAGTZUQUSSNQAI-TYQXEKSRSA-N C 24H 38O 4 390.3 1.48 0.02 6'-Apiosyllotaustralin_RT1 8.691835 8.83353 8.886765 8.818807 8.959812 8.965652 8.583704 8.334634 8.436915 8.588657 8.436613 8.815859 8.741571 8.574111 8.814569 8.574019 8.46554 8.4468 8.650478 8.557152 8.388353 8.320209 8.334452 8.300653 6'-Apiosyllotaustralin_RT1 HMDB:HMDB34207 C 16H 27NO 10 393.2 8.45 0 NCGC00386094-01!8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carboxylic acid_RT3 8.617771 NCGC00386094-01!8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carboxylic acid_RT3 INCHIKEY:QRLBIKRXEQOMSF-UHFFFAOYSA-N C 11H 10O 5 222.1 7.26 0.34 cis-4-Carboxymethylenebut-2-en-4-olide_RT1 9.762022 9.595007 9.933878 9.711254 9.946024 9.692038 8.823108 7.764264 8.709245 7.874919 7.436916 8.017044 9.457968 9.724151 9.574806 9.855198 9.558475 9.66618 8.43521 8.667613 8.45874 7.84078 8.013481 7.400766 cis-4-Carboxymethylenebut-2-en-4-olide_RT1 HMDB:HMDB60459 C 6H 4O 4 140 9.57 0 5'-METHYLTHIOADENOSINE_RT3 5.290017 5.735029 5.619136 8.297078 8.180931 7.725524 6.949659 5'-METHYLTHIOADENOSINE_RT3 INCHIKEY:WUUGFSXJNOTRMR-UHFFFAOYSA-N C 11H 15N 5O 3S 297.1 3.06 0.76 Furaneol acetate 7.475579 7.411955 7.963236 7.474627 7.375708 7.390209 8.094612 7.897814 7.384053 7.519181 8.274502 8.199842 7.829192 8.011534 7.647488 7.039086 6.802605 6.150918 7.487233 7.902415 8.052613 7.356872 Furaneol acetate HMDB:HMDB32966 C 8H 10O 4 170.1 7.24 0.03 5S-HETE di-endoperoxide_RT1 6.940208 7.221881 7.604657 5.608224 6.706037 8.851331 7.054178 7.473009 7.202958 8.799126 8.110756 8.150823 7.06796 6.940363 5S-HETE di-endoperoxide_RT1 INCHIKEY:DOXGUXRZAOCYPM-IPIAXWAYSA-N C 20H 34O 8 402.2 1.04 0.49 4-Hydroxy-2-oxobutanoic acid_RT4 7.45291 8.51458 8.941521 8.59505 8.762854 8.530181 8.708158 8.805831 9.011208 8.775954 7.748708 8.399473 8.983588 8.731799 8.818501 8.53816 4-Hydroxy-2-oxobutanoic acid_RT4 HMDB:HMDB31204 C 4H 6O 4 118 10.32 0.01 7-O-??-(6???-trans-p-coumaroyl)-glucopyranosyl-8,3???,4???-trihydroxyflavanone_RT1 10.60276 9.115972 10.50455 7.844506 6.04207 8.371958 7.675128 8.602058 7.703713 7.614291 7-O-??-(6???-trans-p-coumaroyl)-glucopyranosyl-8,3???,4???-trihydroxyflavanone_RT1 INCHIKEY:PHQCFARQBSPGHM-XUDVLBGNSA-N C 30H 28O 13 596.2 8.2 0.46 (24S)-1alpha,24-dihydroxy-22-oxa-20-epivitamin D3 / (24S)-1alpha,24-dihydroxy-22-oxa-20-epicholecalciferol_RT8 8.903391 8.662518 8.776522 7.649281 (24S)-1alpha,24-dihydroxy-22-oxa-20-epivitamin D3 / (24S)-1alpha,24-dihydroxy-22-oxa-20-epicholecalciferol_RT8 INCHIKEY:QBLPQGCPHVNTFS-HNDNRCAWSA-N C 26H 42O 4 418.3 17.13 0.77 Acetal R_RT2 7.920615 7.75064 8.404057 7.789207 8.000397 8.186492 8.2053 7.566782 7.640275 8.081614 Acetal R_RT2 HMDB:HMDB36824 C 13H 20O 2 208.1 2.61 0.03 Furocoumarinic acid glucoside_RT2 7.989277 8.158476 8.154165 8.062092 7.931493 7.850887 6.866799 7.486629 7.483438 7.417674 7.037579 5.904963 8.149471 7.345796 7.946058 7.817364 7.265597 7.673813 7.797295 8.126644 7.475491 7.146904 7.617554 6.789227 Furocoumarinic acid glucoside_RT2 HMDB:HMDB29601 C 17H 18O 9 366.1 9.37 0.01 N-(1-Deoxy-1-fructosyl)histidine_RT2 7.918105 6.313773 7.258938 7.216302 8.12907 7.848809 8.452389 8.475037 8.113478 9.121346 8.160505 7.593871 7.543054 7.360915 7.858781 8.52573 8.44605 8.27591 8.931373 8.193406 7.787459 8.364909 8.414289 8.051474 N-(1-Deoxy-1-fructosyl)histidine_RT2 HMDB:HMDB37839 C 12H 19N 3O 7 317.1 10.87 0.03 Spiroxamine_RT2 7.422935 7.805741 7.525365 8.057875 7.560331 8.993716 7.909123 7.900229 7.811355 Spiroxamine_RT2 CASNO:118134-30-8 C 18H 35NO 2 297.3 2.54 0.01 methyl 9,12,13,15-bisepidioxy-16-hydroperoxy-10-octadecenoate_RT2 8.321286 7.312413 8.07725 7.716274 7.744497 8.50223 8.017274 8.193124 7.504386 8.212223 7.698904 7.468549 7.652058 8.141776 methyl 9,12,13,15-bisepidioxy-16-hydroperoxy-10-octadecenoate_RT2 INCHIKEY:QAMDHRQSVQULEB-UHFFFAOYSA-N C 19H 32O 8 388.2 2.63 0.77 Anthriscinol_RT2 7.000131 6.767546 7.625099 6.249928 7.238824 7.254135 7.435057 7.381678 7.341271 7.293144 6.061357 6.354961 7.472573 7.350326 7.310336 7.290527 7.729235 7.419971 7.365981 7.689443 7.077806 7.327751 Anthriscinol_RT2 HMDB:HMDB41461 C 11H 12O 4 208.1 2.64 0.43 Fumarycarnitine_RT2 6.01487 8.355186 8.485709 8.465938 8.629351 8.028065 7.365619 7.034813 7.160417 6.892856 8.432109 8.45376 8.409146 8.188693 8.14693 Fumarycarnitine_RT2 HMDB:HMDB13134 C 11H 17NO 6 259.1 11.85 0.01 1-Heptanamine_RT2 5.636126 5.372651 5.580733 8.384247 8.379129 5.348949 8.296086 5.75951 8.110456 8.267811 8.121834 8.393041 1-Heptanamine_RT2 CASNO:111-68-2 C 7H 17N 115.1 6.65 0.12 Malonylcarnitine_RT1 7.737971 7.886536 7.697004 7.594343 7.914754 7.633859 6.560923 6.126096 7.507772 6.134353 6.75325 6.679778 7.899477 8.201503 7.914906 8.189886 8.023094 7.882158 7.814008 7.361299 7.558664 7.671573 7.460088 7.01497 Malonylcarnitine_RT1 HMDB:HMDB02095 C 10H 17NO 6 247.1 9.42 0 Dichotellate B_RT10 8.929502 8.802126 8.695127 7.862386 8.91402 8.954947 8.71194 8.872815 8.71709 9.075988 8.865486 9.165971 8.72023 8.389074 8.016566 8.409059 Dichotellate B_RT10 INCHIKEY:OKHPUUNJBPCHEJ-WFYRLPSZSA-N C 26H 42O 4 418.3 21.11 0.27 6-[3]-ladderane-1-hexanol 7.821489 7.930888 8.069263 7.841269 8.043693 7.951911 7.98423 7.9889 8.149371 7.892663 7.663007 7.771372 7.846939 8.159785 8.057653 8.139463 7.980976 7.884415 8.039644 8.008494 7.952127 7.691013 7.437998 7.612721 6-[3]-ladderane-1-hexanol INCHIKEY:OPEALXSBJSNYAZ-UHFFFAOYSA-N C 18H 30O 262.2 1.46 0 tetra-O-methyl-maesopsin_RT2 7.845585 7.269331 8.266348 8.467941 8.233612 8.08112 8.046523 7.930582 8.432234 8.312311 8.382988 7.968704 7.874663 7.975539 tetra-O-methyl-maesopsin_RT2 INCHIKEY:OCWHNYAFFRSGLZ-UHFFFAOYSA-N C 19H 20O 6 344.1 2.58 0.02 2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside_RT2 7.106997 7.744489 6.602561 7.706345 7.351168 7.383448 7.130753 7.601896 7.201094 7.080265 7.161602 2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside_RT2 HMDB:HMDB38381 C 16H 24O 9 360.1 8.59 0.01 Cluster of Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside] 7.562714 7.618941 7.644565 7.848639 7.933085 7.581103 7.301183 7.660487 7.867383 7.905236 7.533178 7.177863 7.888408 7.751353 7.70622 7.529395 6.960267 7.758909 7.991037 7.527332 Cluster of Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside] HMDB:HMDB32743 C 21H 30O 13 490.2 10.05 0.62 Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside] 7.562714 7.618941 7.644565 7.848639 7.933085 7.581103 7.301183 7.660487 7.867383 7.905236 7.533178 7.177863 7.888408 7.751353 7.70622 7.529395 6.960267 7.758909 7.991037 7.527332 Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside] HMDB:HMDB32743 C 21H 30O 13 490.2 10.05 0.62 3',4',6-Trimethoxyisoflavone-7-O-.beta.-D-glucopyranoside 7.581103 7.660487 7.667588 3',4',6-Trimethoxyisoflavone-7-O-.beta.-D-glucopyranoside CASNO:59183-50-5 C 24H 26O 11 490.1 9.91 0.07 Clozapine glucuronide_RT2 6.676497 8.241016 8.144556 8.053005 8.008132 8.508672 8.473881 7.7631 5.692681 5.521874 8.468956 7.535342 7.118467 8.184432 8.214083 7.991983 8.248776 8.087612 8.29282 Clozapine glucuronide_RT2 HMDB:HMDB60901 C 24H 27ClN 4O 6 502.2 10.11 0 Elenaic acid_RT3 5.06959 8.306656 8.514295 8.426872 8.402965 8.558348 7.930024 7.270463 6.921015 6.961159 8.355312 8.287476 8.352015 8.319644 8.1363 8.076632 Elenaic acid_RT3 HMDB:HMDB39136 C 11H 14O 6 242.1 11.84 0 .beta.-Resorcylic acid_RT6 7.191958 6.902347 6.671107 7.851882 7.958572 7.731847 7.572525 7.98026 7.82743 7.561215 7.272807 6.777152 6.606378 6.778486 7.973894 7.854184 7.827189 7.827602 7.86447 7.820094 .beta.-Resorcylic acid_RT6 CASNO:89-86-1 C 7H 6O 4 154 11.42 0.01 Cluster of Dehydropachyrrhizone_RT1 10.25308 8.715255 10.45012 9.572879 10.36191 8.858415 7.949164 7.828705 8.021369 7.968107 8.809985 6.356816 8.184918 8.579509 10.52883 8.775825 8.635857 8.477148 7.764535 7.142528 8.428982 8.357844 8.169069 Cluster of Dehydropachyrrhizone_RT1 INCHIKEY:MSXPSNDSSMJJME-UHFFFAOYSA-N C 20H 12O 7 364.1 9.49 0.07 Dehydropachyrrhizone_RT1 10.25308 8.715255 10.45012 9.572879 10.36191 8.695793 6.465937 6.368853 6.204506 6.586491 8.791744 6.356816 8.184918 8.404121 10.52468 8.073635 7.702495 6.02109 6.620743 7.142528 Dehydropachyrrhizone_RT1 INCHIKEY:MSXPSNDSSMJJME-UHFFFAOYSA-N C 20H 12O 7 364.1 9.49 0 Xanthotoxol glucoside_RT3 8.353031 7.934649 7.813374 8.014697 7.949684 7.42416 8.100976 8.506817 8.679715 8.582022 8.475626 7.73217 8.428982 8.357844 8.169069 Xanthotoxol glucoside_RT3 HMDB:HMDB38626 C 17H 16O 9 364.1 9.22 0.04 4-hydroxy palmitic acid 7.767352 7.872355 7.586222 7.972591 7.873868 8.351516 7.843746 8.211115 8.322637 8.044119 8.539388 8.217885 8.151193 8.779931 8.236567 7.923935 9.005278 8.725675 8.241838 8.512692 8.512352 8.003687 8.443439 8.196443 4-hydroxy palmitic acid INCHIKEY:SPZURESODGZJAL-UHFFFAOYSA-N C 16H 32O 3 272.2 1.36 0.06 LysoPE(0:0/18:0)_RT2 7.368483 7.549178 LysoPE(0:0/18:0)_RT2 HMDB:HMDB11129 C 23H 48NO 7P 481.3 2.64 0.41 Dide-O-methyl-4-O-alpha-D-glucopyranosylsimmondsin_RT2 6.877291 6.371451 6.935734 6.904012 7.086748 7.005715 7.29195 7.662516 7.060784 6.956632 7.893168 7.759138 7.501166 7.311582 7.139935 6.726694 6.107571 7.36922 7.511182 6.187373 7.875069 7.564617 7.742412 Dide-O-methyl-4-O-alpha-D-glucopyranosylsimmondsin_RT2 HMDB:HMDB38329 C 20H 31NO 14 509.2 7.24 0.15 (22E)-(24R)-1alpha,24-dihydroxy-22,23-didehydrovitamin D3 / (22E)-(24R)-1alpha,24-dihydroxy-22,23-didehydrocholecalciferol_RT2 8.380201 8.3349 8.866626 8.701496 (22E)-(24R)-1alpha,24-dihydroxy-22,23-didehydrovitamin D3 / (22E)-(24R)-1alpha,24-dihydroxy-22,23-didehydrocholecalciferol_RT2 INCHIKEY:UBJWUTCRXGEEAN-VOILRYRGSA-N C 27H 42O 3 414.3 2.57 0.87 4-Hydroxymyxol/ 4-OH-myxol/ (Aphanizophyll) 8.149337 8.073603 8.23826 8.152249 8.079973 8.149148 8.231932 8.255372 8.045403 6.817813 7.648046 7.252864 5.877588 4-Hydroxymyxol/ 4-OH-myxol/ (Aphanizophyll) INCHIKEY:BOVRCQYBOHNUIF-YRNCWOPMSA-N C 40H 56O 4 600.4 1.39 0 Epigallocatechin 3-O-vanillate_RT3 7.435031 7.520948 6.901838 7.566139 7.248797 7.480197 6.401618 6.139734 6.830363 5.983026 6.072466 Epigallocatechin 3-O-vanillate_RT3 INCHIKEY:ZQUCIEABYDEGHK-IFMALSPDSA-N C 23H 20O 10 456.1 9.42 0 Saccharopine 7.493356 7.820539 7.73115 7.306334 7.562736 7.700629 7.975162 8.015558 8.311687 8.141742 8.264132 7.695236 7.877012 8.350626 7.743439 7.923941 8.184309 8.060552 8.204207 8.113254 7.70497 7.914279 8.308434 8.259842 Saccharopine HMDB:HMDB00279 C 11H 20N 2O 6 276.1 10.31 0.02 Dattelic acid_RT4 8.280781 8.729611 8.767395 8.852059 8.401049 8.623837 9.514628 9.798292 9.580376 9.592631 10.09894 9.332219 8.790084 8.705491 8.453376 8.532429 7.897287 9.25197 9.293342 9.203192 8.483788 9.070134 9.280567 Dattelic acid_RT4 HMDB:HMDB33999 C 16H 16O 8 336.1 10.96 0.4 Linoleamide_RT1 6.950251 7.15299 6.498534 7.501832 7.288034 7.634892 6.072334 7.459645 6.369655 6.090873 5.507102 6.896998 7.715205 7.289814 7.567005 8.208539 8.100512 6.264197 6.836858 6.947377 6.294696 6.75798 6.591678 Linoleamide_RT1 INCHIKEY:SFIHQZFZMWZOJV-HZJYTTRNSA-N C 18H 33NO 279.3 1.42 0.04 Alpha-Trisaccharide_RT3 6.822279 7.176428 7.1619 6.728283 7.361222 8.559393 8.263123 8.509373 8.362629 8.330211 8.35572 7.970835 7.781501 7.943114 8.090621 7.48581 7.465586 8.363786 8.257085 8.238429 8.615246 8.474258 8.199143 Alpha-Trisaccharide_RT3 HMDB:HMDB06595 C 20H 37NO 14 515.2 8.47 0 octyl hexanoate_RT1 8.634249 8.58538 8.417714 8.794882 8.564257 8.777572 7.864048 7.856369 8.861329 8.105617 8.515881 7.974399 8.463317 8.790531 8.360366 8.281151 8.501025 8.674006 8.123784 8.161854 8.15451 8.071252 7.943514 7.904341 octyl hexanoate_RT1 INCHIKEY:CMNMHJVRZHGAAK-UHFFFAOYSA-N C 14H 28O 2 228.2 1.43 0.05 Methyl 2-furoate_RT6 8.759016 8.883326 9.153091 8.355454 9.002108 8.692646 8.582524 8.713364 8.772712 8.272511 8.851324 8.776542 8.783429 8.865387 8.213147 Methyl 2-furoate_RT6 HMDB:HMDB29750 C 6H 6O 3 126 10.1 0.32 Pro-Glu_RT4 7.794801 8.128206 7.373209 7.730397 7.225376 7.735861 5.885402 5.965861 5.886708 7.251413 5.372374 7.514909 7.53809 6.051184 6.781192 7.360918 7.566246 7.172743 6.814009 5.621917 6.773989 6.439122 Pro-Glu_RT4 INCHIKEY:QLROSWPKSBORFJ-UHFFFAOYSA-N C 10H 16N 2O 5 244.1 9.6 0.02 Phthalic anhydride_RT7 10.06813 9.944768 8.022846 9.851943 8.400043 8.352262 7.470149 9.939756 10.10491 8.688323 10.044 10.10553 8.336899 7.541069 9.970243 Phthalic anhydride_RT7 CASNO:85-44-9 C 8H 4O 3 148 9.49 0.51 4-O-Methyl-a-D-glucosyl-(1->2)-b-D-xylosyl-(1->4)-D-xylose_RT2 7.801386 7.974517 7.914967 8.079997 8.084096 7.700308 7.912308 7.699572 7.486167 7.383417 7.501345 4-O-Methyl-a-D-glucosyl-(1->2)-b-D-xylosyl-(1->4)-D-xylose_RT2 HMDB:HMDB39742 C 17H 28O 15 472.1 10.63 0.03 Nuatigenin 3-[rhamnosyl-(1->2)-glucoside]_RT6 9.161873 9.183168 9.065532 9.044039 9.41658 9.369885 9.571864 9.205733 Nuatigenin 3-[rhamnosyl-(1->2)-glucoside]_RT6 HMDB:HMDB33803 C 39H 62O 13 738.4 8.27 0 Cluster of (E)-Squamosamide_RT11 7.640199 7.208982 7.181915 8.081085 6.923727 7.670668 7.504013 7.698175 7.37566 7.248727 7.899553 7.768263 8.123002 7.862997 7.667565 5.457427 6.910227 6.012324 7.540996 7.969346 5.998978 6.610473 6.724618 7.035492 Cluster of (E)-Squamosamide_RT11 HMDB:HMDB41088 C 26H 27NO 7 465.2 10.41 0.08 (E)-Squamosamide_RT11 7.640199 7.208982 7.181915 8.081085 6.923727 7.670668 8.123002 7.862997 7.667565 5.457427 6.910227 6.012324 5.644831 6.438124 6.724618 6.989556 (E)-Squamosamide_RT11 HMDB:HMDB41088 C 26H 27NO 7 465.2 10.41 0 Biotripyrrin-b_RT11 7.504013 7.698175 7.37566 7.248727 7.899553 7.768263 7.535444 7.969346 5.998978 6.125768 6.037102 Biotripyrrin-b_RT11 HMDB:HMDB03324 C 25H 27N 3O 6 465.2 11.38 0 Sulprostone_RT11 7.316233 7.034831 7.093657 7.969173 6.545896 7.504013 7.698175 7.37566 7.248727 7.899553 7.768263 8.123002 7.700909 7.66093 5.470572 7.540996 7.969346 5.998978 6.125768 6.724618 7.035492 Sulprostone_RT11 CASNO:60325-46-4 C 23H 31NO 7S 465.2 10.83 0.12 (R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside_RT2 8.758152 8.226868 8.394727 8.388062 8.402232 8.439631 8.356279 8.235764 (R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside_RT2 HMDB:HMDB37262 C 16H 21NO 10 387.1 9.22 0 beta-Santalol_RT5 8.972811 8.177765 8.861963 beta-Santalol_RT5 HMDB:HMDB36716 C 15H 24O 220.2 5.09 0.47 Propylene glycol alginate_RT3 8.404108 8.371618 8.623584 8.558081 8.383174 7.769233 8.403893 8.095235 8.711759 8.371 8.192289 8.344386 8.439663 7.638948 8.573955 8.106468 8.077476 Propylene glycol alginate_RT3 HMDB:HMDB39860 C 17H 28O 13 440.2 8.43 0.33 4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide_RT1 7.706951 7.204834 7.801292 7.140408 6.613489 6.666208 7.594755 7.206479 7.091376 8.316381 7.891923 7.753075 7.742029 7.615028 7.812698 7.936685 7.79476 7.477873 7.264855 7.136032 7.064458 4'-O-Methyl-(-)-epicatechin 3'-O-glucuronide_RT1 HMDB:HMDB41674 C 22H 24O 12 480.1 7.55 0 Nuatigenin 3-[rhamnosyl-(1->2)-glucoside]_RT4 9.119316 8.95978 8.748571 9.140255 Nuatigenin 3-[rhamnosyl-(1->2)-glucoside]_RT4 HMDB:HMDB33803 C 39H 62O 13 738.4 8.13 0.83 D-Malic acid_RT2 10.27054 10.18121 10.21844 10.02759 10.09099 10.36476 9.913617 9.659791 9.84339 9.6046 9.403707 9.658259 10.06436 10.35019 9.922306 10.36839 10.22391 10.3356 10.15535 10.24128 9.957662 9.836999 10.04233 9.733541 D-Malic acid_RT2 HMDB:HMDB31518 C 4H 6O 5 134 10.42 0 1,2-Dipalmitoyl-sn-glycero-3-phospho-(1'-rac-glycerol) 7.528123 7.875602 7.270305 7.59546 7.671146 7.702774 6.787317 5.704883 7.276573 6.98525 8.207532 8.024836 7.760924 6.549551 6.464346 6.141257 1,2-Dipalmitoyl-sn-glycero-3-phospho-(1'-rac-glycerol) CASNO:185463-23-4 C 38H 75O 10P 722.5 0.92 0.02 Cluster of 4-Methoxybenzenepropanol 1-(2-sulfoglucoside)_RT2 7.112995 8.306114 7.398787 7.357514 6.915112 6.919148 6.47025 7.295423 6.903316 7.623374 6.13421 7.088229 7.342119 7.288193 7.244953 6.744094 7.474521 7.42823 7.415305 7.954344 5.774135 6.677045 6.995255 Cluster of 4-Methoxybenzenepropanol 1-(2-sulfoglucoside)_RT2 HMDB:HMDB34757 C 16H 24O 10S 408.1 8.64 0.28 4-Methoxybenzenepropanol 1-(2-sulfoglucoside)_RT2 7.112995 7.468635 7.398787 7.29165 6.461332 6.919148 6.47025 7.295423 6.903316 7.623374 6.13421 7.088229 7.342119 7.288193 7.244953 6.744094 7.474521 7.357335 7.379683 7.954344 5.774135 6.677045 6.995255 4-Methoxybenzenepropanol 1-(2-sulfoglucoside)_RT2 HMDB:HMDB34757 C 16H 24O 10S 408.1 8.64 0.4 NCGC00180623-02!(4-hydroxyphenyl)-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone 6.730397 8.306114 7.152657 7.29165 6.461332 6.47025 7.295423 6.903316 7.623374 6.13421 7.088229 7.187293 7.244953 6.634387 7.458588 7.357335 7.379683 7.954344 5.774135 6.677045 6.995255 NCGC00180623-02!(4-hydroxyphenyl)-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone INCHIKEY:BZYKNVLTMWYEFA-ZJKJAXBQSA-N C 19H 20O 10 408.1 8.64 0.15 Dehydroamorphigenin_RT2 6.880609 7.0349 6.505864 6.726863 6.919148 6.819064 7.288193 6.092846 6.031074 6.606096 6.311555 Dehydroamorphigenin_RT2 INCHIKEY:ZHDJHNSKUYZDCF-UHFFFAOYSA-N C 23H 20O 7 408.1 8.6 0.02 Gamma-glutamyl-Phenylalanine 7.093044 7.164905 7.359685 7.016897 7.184378 7.35819 6.228395 6.453638 5.604883 7.268038 6.812325 7.303351 7.053707 7.114202 7.331655 7.616393 7.676496 7.565681 7.431707 7.544391 7.612221 7.376559 7.496612 Gamma-glutamyl-Phenylalanine HMDB:HMDB29156 C 14H 19N 3O 4 293.1 7.51 0.12 11-Deoxy-11-methylene-15-ketoprostaglandin D2_RT9 9.895451 9.739182 9.747078 9.834493 9.809445 9.85168 9.822273 9.566682 11-Deoxy-11-methylene-15-ketoprostaglandin D2_RT9 INCHIKEY:SAAKCJFTIGHOEX-LFHQUHIDSA-N C 21H 32O 4 348.2 19.95 0.29 Capsicoside C3_RT1 7.677194 7.925217 8.277922 8.105157 8.252552 Capsicoside C3_RT1 HMDB:HMDB40950 C 44H 70O 17 870.5 7.71 0.71 (3R,8E)-3-Hydroxy-5,8-megastigmadien-7-one_RT4 7.986492 7.985685 8.121845 7.949534 7.768896 7.992514 7.78917 7.516065 7.836935 6.909736 6.852798 7.447716 (3R,8E)-3-Hydroxy-5,8-megastigmadien-7-one_RT4 HMDB:HMDB41636 C 13H 20O 2 208.1 7.23 0 Tributylamine_RT6 7.823677 7.849224 7.813217 7.665458 7.80719 7.761185 7.966429 7.555963 7.688232 7.809556 7.877562 7.765754 7.474932 Tributylamine_RT6 CASNO:102-82-9 C 12H 27N 185.2 7 0.02 D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose_RT1 8.755795 8.730614 9.019433 8.713507 8.879096 8.91115 7.962466 7.889228 8.185136 8.091805 7.976543 8.300094 8.666519 8.996092 8.927754 8.781977 8.71696 8.831362 8.308406 8.260005 8.293333 8.17864 8.147479 D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose_RT1 HMDB:HMDB38663 C 10H 19NO 7 265.1 8.72 0 (24R)-1alpha,24-dihydroxy-26,27-dimethyl-22-oxavitamin D3 / (24R)-1alpha,24-dihydroxy-26,27-dimethyl-22-oxacholecalciferol_RT2 7.856066 7.777745 7.713193 7.861676 7.798653 7.714794 8.066546 8.065884 8.071056 8.01606 8.016369 7.954092 7.878163 7.973658 7.916848 7.960853 7.80425 7.963832 8.054767 7.836906 8.046193 7.704844 7.95362 7.974652 (24R)-1alpha,24-dihydroxy-26,27-dimethyl-22-oxavitamin D3 / (24R)-1alpha,24-dihydroxy-26,27-dimethyl-22-oxacholecalciferol_RT2 INCHIKEY:OZYSSKAEOAUHFU-XFIHYOMWSA-N C 28H 46O 4 446.3 21.41 0.01 13-Docosenamide, (Z)-_RT1 8.616828 8.588142 8.548796 8.475773 8.595868 8.217261 8.298223 7.948163 8.281114 8.212726 7.816211 7.745087 8.34945 7.907748 8.299058 8.287772 8.457478 8.282334 8.082095 7.699786 7.919826 7.789556 5.845575 7.554845 13-Docosenamide, (Z)-_RT1 CASNO:112-84-5 C 22H 43NO 337.3 1.46 0.01 Beta-1,4-mannose-N-acetylglucosamine_RT2 9.889987 9.864619 7.139585 7.87257 7.206069 7.065764 6.809801 9.843465 9.69167 9.649624 6.998013 Beta-1,4-mannose-N-acetylglucosamine_RT2 HMDB:HMDB06535 C 14H 25NO 11 383.1 10.57 0.11 Myricetin 3-(3''-galloylrhamnoside)_RT6 8.302392 8.016019 7.780315 8.567109 8.304963 8.144094 7.303896 7.052627 6.851359 6.959846 5.996942 6.923148 8.408648 7.716022 7.296916 7.379458 7.125195 6.912787 Myricetin 3-(3''-galloylrhamnoside)_RT6 INCHIKEY:AHOPFKRXJRLLGF-LHUCZKKOSA-N C 28H 24O 16 616.1 21.34 0 Ethyl 1-(ethylthio)propyl disulfide 7.847655 7.895679 7.279099 7.586627 7.747833 7.676094 7.062726 7.373839 6.990951 7.136242 7.17142 7.270939 5.862687 5.763625 6.79948 7.741265 6.761435 7.40058 7.22083 7.20862 7.240992 6.974267 6.622144 7.035325 Ethyl 1-(ethylthio)propyl disulfide HMDB:HMDB33045 C 7H 16S 3 196 8.87 0 Prenyl cis-caffeate_RT2 7.644753 8.507921 8.530053 8.129085 8.516912 7.272988 7.975968 8.014435 8.621761 7.927352 8.20049 Prenyl cis-caffeate_RT2 HMDB:HMDB41140 C 14H 16O 4 248.1 2.56 0.19 halosterol A_RT2 8.433055 8.634699 8.660845 8.661619 8.567253 8.672719 7.961848 7.863815 8.307622 8.405821 8.14485 8.48711 8.771785 7.754522 7.220257 halosterol A_RT2 INCHIKEY:LXRLKMAYPPIRJM-GACZPLPESA-N C 29H 48O 2 428.4 1.4 0.03 Myoinositol_RT4 10.21605 9.927548 10.20355 10.27445 10.09009 9.103956 9.056565 9.292856 9.562185 9.746973 9.625182 10.31555 9.882538 9.909264 9.874843 9.678864 9.319877 9.370614 9.151237 8.959249 Myoinositol_RT4 HMDB:HMDB00211 C 6H 12O 6 180.1 9.64 0 Isobutylpropylamine_RT1 8.206682 7.996385 8.080696 8.210548 8.203222 7.977017 Isobutylpropylamine_RT1 HMDB:HMDB31244 C 7H 17N 115.1 5.55 0.48 methyl 10,12,13,15-bisepidioxy-16-hydroperoxy-8E-octadecenoate_RT3 6.891023 6.946249 6.222892 6.244959 6.213027 7.031932 8.166656 7.342812 methyl 10,12,13,15-bisepidioxy-16-hydroperoxy-8E-octadecenoate_RT3 INCHIKEY:HDHNZAODPDSIEW-CSKARUKUSA-N C 19H 32O 8 388.2 2.94 0.63 Leucyl-Proline_RT3 7.603102 7.62279 7.495601 8.51214 Leucyl-Proline_RT3 HMDB:HMDB28937 C 11H 20N 2O 3 228.1 4.72 0.78 16,17-DiHDPE_RT5 10.36066 10.20041 10.04661 10.20988 10.10832 10.19334 10.45189 10.11507 10.10717 10.13042 10.20329 10.03429 10.12971 16,17-DiHDPE_RT5 INCHIKEY:YXQCSWUATWXVGK-ZYADFMMDSA-N C 22H 34O 4 362.2 20.07 0.27 2,3-Diketo-L-gulonate_RT4 8.188592 9.230117 8.776486 7.979105 7.954605 9.028913 7.894031 7.644953 8.91336 8.086695 8.062998 8.072037 7.806657 8.864986 2,3-Diketo-L-gulonate_RT4 HMDB:HMDB06511 C 6H 8O 7 192 9.67 0.04 (4E,8E,9Me-d19:2)sphingosine 7.109357 7.119352 7.834375 7.565155 7.065481 7.994006 7.720247 5.825386 6.793918 6.634883 5.810786 6.729201 6.838987 7.137838 7.19865 6.064649 7.658395 7.542689 (4E,8E,9Me-d19:2)sphingosine INCHIKEY:QCUHPIBMMDIRKL-JWBJMZHVSA-N C 19H 37NO 2 311.3 1.43 0.01 1,1,6-Trimethyl-1,2-dihydronaphthalene_RT1 7.289458 6.9428 7.249742 7.103201 6.867647 7.068005 6.994279 6.112815 6.595448 6.813544 6.526615 7.023232 5.772892 1,1,6-Trimethyl-1,2-dihydronaphthalene_RT1 INCHIKEY:RTUMCNDCAVLXEP-UHFFFAOYSA-N C 13H 16 172.1 1.44 0 alhpa-tocopheronolactone_RT2 8.414089 8.56422 7.976984 8.217016 7.784773 8.120399 8.436614 9.667051 9.754995 8.200627 8.28156 8.094564 8.079121 9.636357 8.519963 8.108927 9.555099 9.382136 8.058373 alhpa-tocopheronolactone_RT2 INCHIKEY:AHKCSBSOCDKWLH-UHFFFAOYSA-N C 16H 22O 4 278.2 1.26 0.21 D-GLUCONATE_RT3 9.343794 9.222833 9.524063 9.522857 9.668509 9.445348 8.295903 9.064103 9.066631 8.709867 8.947834 9.266529 9.649607 9.261711 9.425532 10.02055 9.668181 9.246352 9.137686 9.091227 9.144739 8.662742 9.39155 D-GLUCONATE_RT3 INCHIKEY:RGHNJXZEOKUKBD-UHFFFAOYSA-N C 6H 12O 7 196.1 9.84 0.01 Spisulosine 6.181211 7.307745 6.422018 5.993736 6.764843 7.354545 6.894938 7.159218 7.478978 7.909114 6.928317 5.929828 6.076195 Spisulosine INCHIKEY:YRYJJIXWWQLGGV-ZWKOTPCHSA-N C 18H 39NO 285.3 4.73 0.19 Thesinine 4'-O-glucoside_RT2 7.364625 7.214513 7.611164 7.22091 7.390565 7.314807 7.157135 7.650903 7.574046 6.986195 7.300776 7.521095 7.30303 7.375377 Thesinine 4'-O-glucoside_RT2 HMDB:HMDB39900 C 23H 31NO 8 449.2 2.43 0.6 Tributylamine_RT5 8.700903 Tributylamine_RT5 CASNO:102-82-9 C 12H 27N 185.2 5.6 0.85 6beta-Hydroxy-3-oxo-5beta-cholan-24-oic Acid_RT1 7.985242 7.923669 7.850611 6beta-Hydroxy-3-oxo-5beta-cholan-24-oic Acid_RT1 INCHIKEY:IJKCGHHONSZERK-KTQBPGPASA-N C 24H 38O 4 390.3 0.85 0.05 lysoPC 18:2_RT2 7.261484 7.289102 7.793184 7.617191 9.047227 8.758188 8.622602 8.263159 8.066298 7.612229 8.656914 8.720295 lysoPC 18:2_RT2 INCHIKEY:AXFAVZQXPFQIEI-IXPSVHCVNA-N C 26H 50NO 7P 519.3 2.58 0.61 Lycoperoside D_RT2 7.865758 7.995894 8.447195 7.885346 8.259608 8.3718 8.60976 8.154521 7.813187 8.015504 Lycoperoside D_RT2 HMDB:HMDB34484 C 39H 65NO 12 739.5 2.55 0.08 Hydroxy-lacosamide 5.768312 5.418489 5.687333 6.131106 6.240511 7.49893 7.563161 5.486821 7.066963 7.002723 6.569063 5.38697 5.612689 Hydroxy-lacosamide HMDB:HMDB61146 C 13H 18N 2O 5 282.1 8.41 0 Ophiopogonin C'_RT2 7.571516 7.695787 8.513249 8.898472 8.461712 7.545731 7.677165 7.621384 8.525876 8.546791 8.988502 8.253501 Ophiopogonin C'_RT2 HMDB:HMDB29312 C 39H 62O 12 722.4 5.33 0.73 2-Pyrocatechuic acid_RT4 9.158541 8.900249 8.836684 9.417281 9.174615 8.87124 8.966639 8.432162 9.025873 8.673265 8.366934 8.543003 8.522469 8.760802 8.8682 9.206426 7.781843 8.011922 8.841818 8.18536 8.61348 7.567303 2-Pyrocatechuic acid_RT4 HMDB:HMDB00397 C 7H 6O 4 154 8.26 0 15-HETE-GABA_RT2 7.735978 7.18418 7.440344 7.630932 7.752432 7.619301 7.301233 7.394465 15-HETE-GABA_RT2 INCHIKEY:DNZJMTXSNAUPHB-ORLNMRMGSA-N C 24H 39NO 4 405.3 2.56 0.28 Yamogenin_RT4 7.881743 8.367669 8.151074 8.317995 8.151299 8.969929 9.038183 8.533847 9.085896 9.304053 7.584343 7.949835 8.961557 8.554734 9.316574 8.578341 9.233755 Yamogenin_RT4 INCHIKEY:WQLVFSAGQJTQCK-CAKNJAFZSA-N C 27H 42O 3 414.3 7.33 0.02 MG(18:0/0:0/0:0)_RT4 7.205741 6.745401 5.481068 7.496507 7.399013 6.790815 7.68798 7.652735 7.737589 7.488352 7.569826 7.364666 7.601698 7.552557 7.434853 7.606515 7.291144 7.648774 7.692166 7.332366 7.825925 7.247262 7.583339 7.684775 MG(18:0/0:0/0:0)_RT4 HMDB:HMDB11131 C 21H 42O 4 358.3 21.39 0.01 Hexandraside E 7.610472 7.310779 7.677733 7.608778 9.196414 9.210171 8.867472 8.847237 9.384389 8.522126 8.207071 8.280146 7.345566 8.8551 8.678271 8.019925 9.272173 Hexandraside E INCHIKEY:SLUGZPRLJCECEX-RFKUPWJGSA-N C 32H 38O 16 678.2 10 0.1 Quercetin 3,4'-dimethyl ether_RT9 9.105024 9.014154 9.137823 9.037722 8.526567 8.715522 8.809862 9.070924 8.806808 8.830791 8.518031 9.024635 7.148236 7.472967 7.709713 Quercetin 3,4'-dimethyl ether_RT9 INCHIKEY:ZSPZNFOLWQEVQJ-UHFFFAOYSA-N C 17H 14O 7 330.1 10.55 0 Linoleamide_RT2 6.232239 5.855057 6.894035 6.14127 7.113495 6.86158 5.661297 7.884407 7.095662 7.020033 7.84506 7.856972 5.778321 6.417094 6.827015 Linoleamide_RT2 INCHIKEY:SFIHQZFZMWZOJV-HZJYTTRNSA-N C 18H 33NO 279.3 2.5 0.02 Dihydro-6-isopropyl-2,4-dimethyl-4H-1,3,5-dithiazine_RT3 8.245498 8.298959 7.966709 8.252486 8.388175 8.251482 7.594666 7.690147 7.770949 7.561031 7.790837 7.709586 7.811395 7.774297 7.9456 8.190866 7.602634 7.852901 8.036845 7.972006 7.707678 7.77167 7.589947 6.399174 Dihydro-6-isopropyl-2,4-dimethyl-4H-1,3,5-dithiazine_RT3 HMDB:HMDB40332 C 8H 17NS 2 191.1 9.5 0.01 Collettiside I_RT5 8.692007 8.605447 8.925422 8.697974 8.686975 9.001222 8.747595 8.806761 8.783664 Collettiside I_RT5 HMDB:HMDB29310 C 33H 52O 8 576.4 8.29 0.23 Trans-2, 3, 4-Trimethoxycinnamate_RT2 8.234491 8.234453 8.139277 8.125094 8.302557 8.276638 7.830149 7.65406 8.087722 7.940734 7.954234 8.519478 8.209574 8.11412 8.086896 8.033092 8.149713 8.051239 8.204535 7.960612 8.022482 7.731505 8.729441 Trans-2, 3, 4-Trimethoxycinnamate_RT2 HMDB:HMDB11721 C 12H 14O 5 238.1 8.19 0.11 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide_RT2 8.622684 8.540003 8.749475 8.447485 8.575568 8.683539 7.850224 7.923761 7.469619 7.357057 8.526087 8.662327 8.71622 8.607636 8.575064 8.467558 7.93434 8.006157 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide_RT2 HMDB:HMDB59971 C 17H 22O 11 402.1 8.61 0 N-(1-Deoxy-1-fructosyl)serine_RT6 7.440378 7.846187 7.648826 7.883462 7.988781 7.811445 7.206511 7.849956 7.935124 7.950213 8.147897 7.871909 8.345391 8.360361 7.698808 8.428101 N-(1-Deoxy-1-fructosyl)serine_RT6 HMDB:HMDB37842 C 9H 17NO 8 267.1 10.47 0.07 3-Methyl sulfolene 7.504128 7.405482 7.19613 7.630049 7.426353 7.737147 8.186209 8.197734 8.176028 7.973166 8.370415 7.839155 7.835038 8.057937 8.040936 7.841032 8.221268 8.197023 8.391315 8.292532 7.988308 8.627232 8.522258 8.384014 3-Methyl sulfolene HMDB:HMDB59667 C 5H 8O 2S 132 8.61 0 3beta-Hydroxy-12-oxo-5beta-cholan-24-oic Acid_RT7 9.636345 8.337121 3beta-Hydroxy-12-oxo-5beta-cholan-24-oic Acid_RT7 INCHIKEY:CVNYHSDFZXHMMJ-KIHIVPLQSA-N C 24H 38O 4 390.3 23.44 0.36 Itaconic acid_RT5 7.667741 7.565228 7.254311 7.452963 8.429068 8.101616 7.948464 8.105147 7.787534 Itaconic acid_RT5 HMDB:HMDB02092 C 5H 6O 4 130 11.1 0.24 Suberosanone_RT21 8.103878 8.50875 9.140467 9.230348 Suberosanone_RT21 INCHIKEY:KHINYKJYBNWSSP-XPWNBWMWSA-N C 15H 24O 220.2 25.33 0.15 Maltotetraose_RT2 5.068222 9.048144 7.097504 7.625569 7.645583 9.355268 9.071719 5.535949 6.461543 7.023409 Maltotetraose_RT2 CASNO:34612-38-9 C 24H 42O 21 666.2 10.65 0 1-Dodecanamine_RT7 7.856441 7.740228 7.802313 7.743016 7.645951 7.731246 8.197031 7.605356 7.678871 7.716806 7.587739 7.779184 7.768949 7.665118 7.718728 7.739274 7.712288 7.795353 7.849514 7.787608 7.786909 7.679171 7.53373 7.474757 1-Dodecanamine_RT7 CASNO:124-22-1 C 12H 27N 185.2 23.24 0.24 (-)-9,10-dihydrojasmonic acid_RT2 7.704313 7.585613 8.03644 8.312448 7.905032 8.209119 7.482728 8.712781 7.85721 (-)-9,10-dihydrojasmonic acid_RT2 INCHIKEY:PQEYTAGBXNEUQL-NXEZZACHSA-N C 12H 20O 3 212.1 2.56 0.49 O-Desmethylvenlafaxine glucuronide_RT1 7.614414 8.00969 7.386104 5.586585 6.984918 7.418257 7.802797 7.799508 6.653697 6.826613 7.234681 O-Desmethylvenlafaxine glucuronide_RT1 HMDB:HMDB61172 C 20H 29NO 8 411.2 2.77 0.01 Prenyl cis-caffeate_RT1 8.871041 8.939977 9.00974 8.990722 7.998274 9.033325 8.515889 8.972733 8.949695 8.447368 9.03807 8.871666 Prenyl cis-caffeate_RT1 HMDB:HMDB41140 C 14H 16O 4 248.1 1.45 0 beta-Micropteroxanthin_RT1 8.7809 7.895659 7.706973 7.64127 7.807555 7.598575 7.817266 7.607332 7.34851 7.701445 beta-Micropteroxanthin_RT1 HMDB:HMDB38505 C 27H 40O 2 396.3 1.45 0.01 3-Acetoxy-3-methyl-1-phenylbutane_RT2 7.682504 8.172668 8.031279 8.303193 8.022988 8.16585 7.920403 7.961657 7.89036 8.232728 8.155385 8.193141 7.75245 7.804672 7.878778 8.082917 7.766031 7.670014 7.602514 7.800545 3-Acetoxy-3-methyl-1-phenylbutane_RT2 HMDB:HMDB34556 C 13H 18O 2 206.1 2.49 0.34 Mahaleboside_RT3 7.359151 7.645761 7.537578 7.017131 7.348279 7.474698 8.24622 8.317366 8.09805 7.77397 8.593373 7.519825 5.3007 7.320372 7.311577 6.562529 8.16927 8.305749 8.131773 6.511859 7.296477 7.818642 Mahaleboside_RT3 HMDB:HMDB32984 C 15H 16O 8 324.1 9.33 0 Pantothenamide_RT3 7.080681 7.151976 7.404231 7.39202 7.51791 7.639436 7.622787 7.635975 7.534385 7.650868 7.75638 7.527678 7.432903 7.432714 7.537651 7.606035 7.655971 7.384361 7.799547 7.131457 7.039709 7.549587 7.899327 7.969343 Pantothenamide_RT3 HMDB:HMDB41313 C 9H 18N 2O 4 218.1 10.77 0.05 Capsicoside C3_RT2 8.171623 8.18992 8.069757 7.827793 7.488501 8.117788 7.367791 8.07962 7.758822 8.301032 8.187922 8.035028 8.115198 8.151225 8.268818 8.217415 8.256066 8.105311 8.219788 7.932277 Capsicoside C3_RT2 HMDB:HMDB40950 C 44H 70O 17 870.5 7.85 0.3 2-Heptyl butyrate 9.608822 9.543495 9.695349 9.656416 9.564728 9.603605 8.62352 8.700489 8.868311 8.863225 9.51989 8.835145 9.040404 9.734456 8.962576 8.916099 9.60136 9.572613 9.313284 8.90313 9.326773 9.353263 8.72363 8.750819 2-Heptyl butyrate HMDB:HMDB32310 C 12H 24O 2 200.2 15.7 0.01 Uralenneoside 7.948648 8.24247 8.145679 8.134296 8.079166 8.129475 6.714688 8.383552 7.32133 7.544937 6.83299 9.401914 7.741104 8.229571 8.177375 8.458604 7.848269 8.423309 7.996496 8.572814 8.259844 8.543598 6.957797 6.916438 Uralenneoside HMDB:HMDB41272 C 12H 14O 8 286.1 9.73 0.56 (S)-p-Mentha-1,8-dien-10-yl acetate_RT2 7.423284 8.064596 7.430305 7.642521 7.679724 8.050135 7.671465 8.081329 7.983328 7.279023 7.472841 (S)-p-Mentha-1,8-dien-10-yl acetate_RT2 HMDB:HMDB37018 C 12H 18O 2 194.1 2.56 0.05 ent-16a-Hydroxy-17-acetoxy-19-kauranal_RT6 10.41871 ent-16a-Hydroxy-17-acetoxy-19-kauranal_RT6 HMDB:HMDB41495 C 22H 34O 4 362.2 21.71 0.34 1-Aminocyclohexanecarboxylic acid_RT1 8.098565 7.702605 8.434753 8.170693 8.01746 7.707683 8.932388 8.32777 8.526843 7.854351 7.957256 8.028681 7.584116 7.679058 1-Aminocyclohexanecarboxylic acid_RT1 CASNO:2756-85-6 C 7H 13NO 2 143.1 7.81 0 C17 Sphinganine_RT1 7.638036 7.22244 7.373379 7.640035 7.337955 7.390763 7.217561 7.330916 7.10323 C17 Sphinganine_RT1 INCHIKEY:KFQUQCFJDMSIJF-DLBZAZTESA-N C 17H 37NO 2 287.3 1.37 0.74 Lepadin D_RT1 7.848508 7.911197 7.623995 8.134681 8.367828 7.256222 7.617949 8.364282 7.763979 7.888449 7.727862 7.735947 7.925386 9.061574 9.039528 7.349969 8.126557 7.787387 7.479517 7.966487 7.673692 Lepadin D_RT1 INCHIKEY:LNSIIDDYOVTXHK-YQZYXFPUSA-N C 18H 35NO 2 297.3 1.43 0.94 NCGC00385960-01!methyl 4,6-dihydroxy-2,3-dimethylbenzoate_RT3 7.425836 7.398212 7.644428 7.33549 7.713791 8.416534 8.752802 7.558789 8.239717 8.871134 8.96431 7.181713 7.431007 7.161272 7.061646 8.265923 8.766598 8.063432 8.571456 8.937514 8.909678 NCGC00385960-01!methyl 4,6-dihydroxy-2,3-dimethylbenzoate_RT3 INCHIKEY:QCEVKSVMCRLLPS-UHFFFAOYSA-N C 10H 12O 4 196.1 7.17 0 Val-Val_RT3 7.808641 8.204336 7.852819 8.646097 Val-Val_RT3 CASNO:3918-94-3 C 10H 20N 2O 3 216.1 4.4 0.68 FA 17:0_RT1 8.577314 8.387885 8.240475 8.406104 8.431459 8.656082 7.861043 7.870017 8.321712 8.147072 8.262514 7.78839 8.245667 8.501801 8.235888 8.381295 8.718867 8.642958 8.202007 8.042656 8.054251 7.971372 7.865731 7.857845 FA 17:0_RT1 INCHIKEY:KEMQGTRYUADPNZ-UHFFFAOYSA-N C 17H 34O 2 270.3 1.4 0.03 Kaempferol 3-(6G-malonylneohesperidoside)_RT4 8.706193 8.038641 9.099683 8.23488 8.503433 8.672587 8.081293 Kaempferol 3-(6G-malonylneohesperidoside)_RT4 INCHIKEY:JTOOPMHFLOLUPJ-FAUKXPETSA-N C 30H 32O 18 680.2 10.23 0.02 Marimastat 7.256486 7.085744 6.738449 7.130145 5.657196 7.555707 6.462856 7.333552 7.510451 Marimastat HMDB:HMDB14924 C 15H 29N 3O 5 331.2 7.06 0.19 2,4,6-Octatriyn-1-ol 7.879744 7.918434 8.004589 7.985182 7.962444 7.979531 8.406032 8.566792 8.425536 8.286144 8.768489 8.067445 7.895974 8.029038 8.058149 8.28357 8.291718 8.43152 8.71796 8.174917 8.146447 8.797444 8.710174 8.506441 2,4,6-Octatriyn-1-ol HMDB:HMDB30968 C 8H 6O 118 9.26 0 Triethanolamine 6.346591 6.322989 7.143578 6.110456 7.410287 6.362701 7.267849 7.431745 7.248082 7.135316 7.769252 6.776602 7.494884 6.961006 7.208095 6.517307 7.650947 7.773999 7.583778 8.750849 7.606499 7.251536 Triethanolamine CASNO:102-71-6 C 6H 15NO 3 149.1 4.75 0.3 Gly-Tyr-Lys_RT2 7.374691 7.531071 7.747627 7.396515 7.858583 7.630435 6.306607 5.53696 5.925377 7.358384 6.118855 7.557589 7.510655 6.619071 7.739096 7.666811 7.867502 6.970425 7.225245 5.870544 Gly-Tyr-Lys_RT2 INCHIKEY:PNUFMLXHOLFRLD-UHFFFAOYSA-N C 17H 26N 4O 5 366.2 7.85 0.01 6''-Malonylcosmosiin_RT3 8.331453 8.479375 9.017773 9.13275 8.745942 8.748695 7.469774 5.52132 7.220513 6.709514 7.355587 6.709669 8.672031 7.996818 8.597854 6.818348 6''-Malonylcosmosiin_RT3 HMDB:HMDB37346 C 24H 22O 13 518.1 9.12 0.03 Cluster of Agestricin C_RT1 7.38893 7.068945 7.367366 8.595056 7.461439 7.775498 5.502464 7.989998 7.399465 7.152332 7.580757 8.29919 8.188549 7.3239 8.60306 8.512566 8.255986 8.371994 8.119184 8.035187 7.777626 6.42137 Cluster of Agestricin C_RT1 INCHIKEY:ZHHVNFYJMNMTJL-UHFFFAOYSA-N C 19H 20O 7 360.1 8.96 0.29 Agestricin C_RT1 7.38893 7.068945 7.367366 8.595056 7.461439 7.775498 5.502464 7.989998 7.399465 7.152332 7.580757 8.29919 8.188549 7.3239 8.545194 8.512566 8.255986 8.333337 8.119184 8.035187 7.777626 6.42137 Agestricin C_RT1 INCHIKEY:ZHHVNFYJMNMTJL-UHFFFAOYSA-N C 19H 20O 7 360.1 8.96 0.3 Heteroflavanone A_RT1 7.356692 7.367366 8.586919 7.377143 7.726076 7.900843 7.324009 7.142338 7.580757 8.294144 8.1651 8.598978 8.506599 8.13833 8.371994 8.112901 7.875554 7.686554 Heteroflavanone A_RT1 INCHIKEY:JEXUYOSYJIRTIF-UHFFFAOYSA-N C 19H 20O 7 360.1 8.93 0.18 Trillin_RT3 9.151608 8.73143 8.598635 9.006618 9.140223 8.79587 8.878405 8.663467 8.94734 Trillin_RT3 INCHIKEY:WXMARHKAXWRNDM-GOZHUETASA-N C 33H 52O 8 576.4 8.16 0.91 Proline_RT6 8.18421 7.984793 8.298952 8.123062 8.034179 7.838391 8.163837 7.847164 7.80547 9.020617 8.938319 8.174445 7.781426 Proline_RT6 INCHIKEY:ONIBWKKTOPOVIA-BYPYZUCNSA-N C 5H 9NO 2 115.1 10.29 0.11 (2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol_RT16 7.704558 8.589726 (2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol_RT16 HMDB:HMDB30232 C 15H 24O 220.2 17.97 0.07 Piperonal_RT4 7.36586 7.600629 7.586707 7.44724 7.616543 6.951179 7.335965 7.363445 7.43048 7.267446 7.088122 6.93388 Piperonal_RT4 INCHIKEY:SATCULPHIDQDRE-UHFFFAOYSA-N C 8H 6O 3 150 11.88 0 Cluster of 3b,16a-Dihydroxyandrostenone sulfate_RT1 7.386211 7.643239 8.074698 7.977121 8.385446 8.299363 8.730367 8.817739 8.631362 8.383012 6.749953 7.930332 8.006291 7.942441 8.097092 8.211486 8.440654 8.467182 8.264479 8.362269 8.344927 8.27877 Cluster of 3b,16a-Dihydroxyandrostenone sulfate_RT1 INCHIKEY:ALBNSVAJDFJRKQ-DNKQKWOHSA-N C 19H 28O 6S 384.2 8.6 0.01 3b,16a-Dihydroxyandrostenone sulfate_RT1 7.386211 5.897128 5.722634 7.927484 7.846713 8.42732 8.256543 7.977686 7.779922 7.504507 5.304463 6.187681 5.964118 7.498862 8.0673 7.956998 6.927777 7.239206 7.769038 7.51275 3b,16a-Dihydroxyandrostenone sulfate_RT1 INCHIKEY:ALBNSVAJDFJRKQ-DNKQKWOHSA-N C 19H 28O 6S 384.2 8.6 0 2,3-Butanediol apiosylglucoside_RT1 7.386211 7.878918 7.773412 8.398434 8.186359 7.425558 7.776502 7.929063 7.497258 8.197372 7.91181 7.31589 7.304008 2,3-Butanediol apiosylglucoside_RT1 HMDB:HMDB33063 C 15H 28O 11 384.2 8.37 0.05 O-Ethylcubebin_RT2 7.643239 8.071803 7.974698 8.199449 8.110499 8.431343 8.678276 8.52235 8.258415 6.749953 8.005427 7.934734 8.093883 8.117924 8.067019 8.306725 8.244001 8.328259 8.210902 8.197122 O-Ethylcubebin_RT2 HMDB:HMDB40834 C 22H 24O 6 384.2 8.79 0 5,3'-Dihydroxy-7,8,4'-trimethoxyflavanone_RT1 6.185607 7.995494 5.881584 7.444264 7.537214 5.960522 5.380495 7.73336 7.06373 7.269259 5,3'-Dihydroxy-7,8,4'-trimethoxyflavanone_RT1 INCHIKEY:MMTSVOIHKKKIHX-UHFFFAOYSA-N C 18H 18O 7 346.1 7.34 0 Subaphylline_RT6 7.416841 7.69733 7.771619 7.646282 7.853345 8.548131 8.171437 8.518611 8.079658 8.474749 8.187737 8.009569 7.807197 7.744402 8.57703 8.335749 8.01071 8.630205 8.94362 8.551638 8.461047 8.555079 7.949888 Subaphylline_RT6 HMDB:HMDB33463 C 14H 20N 2O 3 264.1 9.35 0 15-methyl-15S-PGF2alpha 6.296251 6.462748 7.193975 6.87464 6.49387 7.172058 5.528838 7.46129 7.62557 6.094808 7.70832 7.797981 7.511134 7.524269 7.164098 5.984643 6.083382 8.04542 7.583746 7.859653 7.711133 7.64105 7.476009 15-methyl-15S-PGF2alpha INCHIKEY:DLJKPYFALUEJCK-IIELGFQLSA-N C 21H 36O 5 368.3 1.44 0.27 2-amino-octadecanoic acid 7.514527 7.255075 7.72056 7.368222 7.743758 7.936426 6.531939 7.179689 7.355149 6.176355 6.384792 6.540691 6.903218 8.020319 7.303648 7.620492 7.820772 7.660666 6.850017 7.016733 7.280153 7.042342 7.240136 6.972466 2-amino-octadecanoic acid INCHIKEY:XRKBQVGBWJWJJJ-UHFFFAOYSA-N C 18H 37NO 2 299.3 1.38 0.01 Polypodoside A_RT5 8.653732 8.689017 8.694851 8.740297 8.97082 8.766179 8.876877 Polypodoside A_RT5 HMDB:HMDB34053 C 45H 72O 17 884.5 8.28 0.35 5'-METHYLTHIOADENOSINE_RT2 8.158136 8.000658 7.727309 8.404098 8.384385 8.164748 8.240358 7.937588 8.500815 8.21975 7.879812 8.240953 8.427341 8.268412 8.414104 8.650902 8.153343 5'-METHYLTHIOADENOSINE_RT2 INCHIKEY:WUUGFSXJNOTRMR-UHFFFAOYSA-N C 11H 15N 5O 3S 297.1 2.69 0.22 Diisopropylethylamine_RT2 8.827824 8.838367 8.936741 8.771243 8.850866 8.881482 8.981372 9.32795 8.958552 9.044308 9.547856 9.34151 9.486667 9.586903 9.229704 8.739155 8.936212 8.963471 9.544268 9.758342 9.520456 9.096574 9.735872 9.322178 Diisopropylethylamine_RT2 CASNO:7087-68-5 C 8H 19N 129.2 7.58 0.09 Gamma glutamyl ornithine_RT1 6.531603 5.037511 5.618886 6.654438 5.974113 6.673951 5.967712 7.132791 6.632867 5.74475 6.233851 7.071974 6.593776 7.348486 7.653598 7.631965 6.50304 6.825869 6.882624 6.565635 Gamma glutamyl ornithine_RT1 HMDB:HMDB02248 C 10H 19N 3O 5 261.1 8.68 0.02 1-Dodecanamine_RT1 7.979676 7.680928 7.718003 7.856413 7.843926 7.87922 7.269612 7.766614 7.699285 7.655696 7.792663 7.874207 7.727876 7.765391 7.81978 7.801063 8.096476 1-Dodecanamine_RT1 CASNO:124-22-1 C 12H 27N 185.2 1.6 0.05 11'-Carboxy-alpha-chromanol_RT7 9.21983 11'-Carboxy-alpha-chromanol_RT7 HMDB:HMDB12515 C 26H 42O 4 418.3 16.2 0.85 L-gamma-glutamyl-L-leucine _RT2 8.609317 8.840291 8.810323 8.036979 7.642303 8.356623 8.087389 7.456107 8.237502 8.649155 8.404693 8.937449 8.996403 8.903937 8.650896 8.2567 7.998255 7.647215 L-gamma-glutamyl-L-leucine _RT2 HMDB:HMDB11171 C 11H 20N 2O 5 260.1 9.38 0.26 Pentylbenzene_RT1 8.439932 7.375095 7.255467 7.36005 8.17153 7.349059 7.746696 7.532187 8.51002 7.66469 5.747394 6.901576 7.310927 7.48503 7.210192 8.178306 8.489798 7.694724 7.811781 7.804243 8.092768 8.266655 7.596229 7.717586 Pentylbenzene_RT1 HMDB:HMDB59834 C 11H 16 148.1 1.52 0.07 Cyclotrisiloxane, hexamethyl-_RT1 7.960695 8.188087 8.058535 8.176098 7.947951 8.124905 7.93726 7.858473 8.017982 8.043411 7.922805 6.875687 8.071134 7.879755 7.931665 8.025562 8.086036 8.091747 7.924633 7.955163 8.071621 7.838964 7.820966 7.819918 Cyclotrisiloxane, hexamethyl-_RT1 CASNO:541-05-9 C 6H 18O 3Si 3 222.1 1.6 0.22 3E,13Z-Octadecadienal 6.717682 6.990212 6.628998 6.665236 7.151178 7.105484 7.34468 6.569857 7.536912 6.567028 5.496678 5.18809 6.955092 7.110781 7.07944 7.449912 7.104562 7.076953 6.909785 7.087771 6.436396 7.103244 3E,13Z-Octadecadienal INCHIKEY:FQIGBMCAZZSOQM-IYUNJCAYSA-N C 18H 32O 264.2 1.48 0.01 Dihydroscoparin_RT1 7.646194 8.337142 6.576605 8.080739 7.292127 7.242217 6.57716 7.024557 7.476663 7.413748 7.341973 Dihydroscoparin_RT1 INCHIKEY:QEZFQOLUCRFZLF-UHFFFAOYSA-N C 22H 24O 11 464.1 8.69 0.16 Caffeic acid_RT6 5.403878 5.927824 5.368284 5.597811 8.247825 8.515828 8.010512 8.220413 8.708037 8.144953 5.454843 5.680065 7.799856 7.851153 7.419923 7.746527 8.060879 Caffeic acid_RT6 CASNO:331-39-5 C 9H 8O 4 180 11.2 0 10-Acetoxyoleuropein_RT1 7.083588 7.438373 7.512792 7.596238 7.78021 7.458749 5.792177 6.474042 7.326095 7.401008 7.487558 7.425667 7.45784 7.622499 10-Acetoxyoleuropein_RT1 HMDB:HMDB35216 C 27H 34O 15 598.2 1.44 0 Glutarylcarnitine 7.369124 7.835234 7.826428 7.308885 8.005192 7.783441 7.5892 7.503605 7.851267 7.349059 7.243169 7.321805 8.034552 8.067941 7.989844 8.424696 8.108899 7.868076 8.360675 8.553417 8.206766 8.082238 7.814021 7.675184 Glutarylcarnitine HMDB:HMDB13130 C 12H 21NO 6 275.1 8.39 0 alpha-Bergamotenol_RT6 7.717858 8.671422 8.813133 8.826037 8.889463 8.976218 8.827247 alpha-Bergamotenol_RT6 HMDB:HMDB36402 C 15H 24O 220.2 6.48 0.57 CITRAMALATE_RT10 9.305903 9.18144 9.217417 8.313795 7.725475 7.763152 7.88674 8.70633 8.09995 CITRAMALATE_RT10 INCHIKEY:XFTRTWQBIOMVPK-UHFFFAOYSA-N C 5H 8O 5 148 10.32 0 Thymidine glycol_RT5 7.936199 7.807762 8.251369 8.504025 8.617871 8.320974 7.865916 Thymidine glycol_RT5 HMDB:HMDB42036 C 10H 16N 2O 7 276.1 10.3 0.49 Fructosamine_RT8 8.715184 8.608053 9.002542 7.87531 8.609244 8.21854 8.643331 8.713001 8.74976 8.61331 8.496371 8.729835 9.27368 9.059293 Fructosamine_RT8 HMDB:HMDB02030 C 6H 13NO 5 179.1 13.12 0.28 5-ethyl-5-methyl-2,4-oxazolidinedione_RT6 8.820034 8.808364 8.23043 7.849278 8.101929 8.367678 9.082008 7.596829 7.777639 7.947523 8.736713 5-ethyl-5-methyl-2,4-oxazolidinedione_RT6 HMDB:HMDB61082 C 6H 9NO 3 143.1 9.9 0.38 lysoDGTS 25:3_RT1 7.481369 7.48278 7.416342 7.517439 7.450718 7.479949 6.920602 6.994059 7.615079 7.539174 6.509271 6.849697 7.468664 7.491439 7.272457 7.32292 7.381831 7.399173 7.460865 7.56459 7.22053 6.41851 5.95589 lysoDGTS 25:3_RT1 INCHIKEY:BUXLDWGARZFLEP-YDGTZJKXNA-N C 35H 63NO 6 593.5 1.44 0 Cluster of Levosimendan_RT3 7.137233 7.146248 7.150307 7.445164 7.296407 7.128415 6.750293 6.551039 7.042493 6.308829 5.22892 6.998497 7.519413 7.370609 7.879545 7.714406 7.567564 7.685914 7.913794 7.673575 7.256398 Cluster of Levosimendan_RT3 HMDB:HMDB15058 C 14H 12N 6O 280.1 9.22 0 Levosimendan_RT3 7.137233 7.120566 7.150307 7.094524 7.296407 7.128415 6.750293 6.551039 7.042493 6.308829 5.22892 6.998497 7.519413 7.370609 7.879545 7.714406 7.567564 7.685914 7.913794 7.673575 7.256398 Levosimendan_RT3 HMDB:HMDB15058 C 14H 12N 6O 280.1 9.22 0 4,6-Dimethyl-3-(4-methoxyphenyl)coumarin_RT3 7.064852 7.133984 7.000125 7.445164 7.229189 7.001315 6.750293 6.551039 7.025102 6.308829 5.22892 6.921154 7.334557 7.073409 7.747593 7.50968 7.348306 7.37294 7.431869 7.4357 6.990356 4,6-Dimethyl-3-(4-methoxyphenyl)coumarin_RT3 CASNO:112030-40-7 C 18H 16O 3 280.1 9.04 0 6-hydroxy-7E,9Z-Octadecadiene-11,13,15,17-tetraynoic acid_RT4 6.323384 5.590998 6.616211 6.452936 6.532773 5.63638 6.211032 7.05931 7.065716 7.297867 7.289446 7.165708 6.982413 7.088447 7.298617 6.917313 6-hydroxy-7E,9Z-Octadecadiene-11,13,15,17-tetraynoic acid_RT4 INCHIKEY:GOOGOKNSXZDSND-TVFNDYRWSA-N C 18H 16O 3 280.1 9.21 0 D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose_RT8 7.7431 7.643341 7.774229 7.942084 7.895208 7.678299 8.162972 7.346916 8.143958 D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose_RT8 HMDB:HMDB38663 C 10H 19NO 7 265.1 13.2 0.03 Quercetin 3-(3'',6''-diacetylgalactoside) 6.809304 7.420088 7.708726 7.851744 8.21267 8.183082 7.520206 7.079876 7.774301 7.982856 7.760032 6.063702 Quercetin 3-(3'',6''-diacetylgalactoside) INCHIKEY:BLCDUEDQDVPFKV-BHUKVANISA-N C 25H 24O 14 548.1 7.28 0.01 Chalconaringenin 2'-O-glucoside 4'-O-gentobioside 8.844727 6.97763 8.576172 7.991716 8.013623 6.685141 5.428991 6.091759 7.094351 5.818784 7.29081 7.580975 7.508502 Chalconaringenin 2'-O-glucoside 4'-O-gentobioside INCHIKEY:VTFGBUPKGZVIHW-IAVAKCGNSA-N C 33H 42O 20 758.2 9.81 0 Gly-Thr_RT1 8.302888 8.245083 7.358974 8.007036 8.149913 8.010114 7.606746 7.323046 6.085343 7.755723 7.420391 7.314885 6.983909 7.800502 7.240739 8.300432 7.61099 7.460691 5.594597 7.226138 5.856334 Gly-Thr_RT1 INCHIKEY:OLIFSFOFKGKIRH-UHFFFAOYSA-N C 6H 12N 2O 4 176.1 9.29 0.1 Syringic acid_RT8 7.515483 7.031985 7.740179 7.766041 7.993669 8.034296 7.704974 7.764894 7.17034 7.180385 7.934734 7.916587 7.777001 7.776303 7.764935 Syringic acid_RT8 CASNO:530-57-4 C 9H 10O 5 198.1 9.09 0.82 1-Dodecanamine_RT3 8.815807 8.881525 9.118824 8.702484 8.810522 8.730749 8.838473 8.686783 9.230322 8.786359 8.705892 8.66395 9.601777 8.838889 9.001282 9.046721 9.436024 9.476704 8.870068 8.735136 8.65832 8.67114 1-Dodecanamine_RT3 CASNO:124-22-1 C 12H 27N 185.2 4.73 0.47 (+)-12-hydroxy-9Z-hexadecenoic acid 7.668766 7.61518 7.468014 7.729759 7.582123 7.882457 6.661824 7.065816 7.397514 7.805099 7.858812 7.772444 7.490055 7.841898 7.447683 7.712538 8.168587 7.976258 7.625362 7.495033 7.55112 7.604939 7.807405 7.628327 (+)-12-hydroxy-9Z-hexadecenoic acid INCHIKEY:JPBAMKISCJZBKR-NTMALXAHSA-N C 16H 30O 3 270.2 1.41 0.01 2-trans,6-trans-Farnesal_RT14 9.46216 9.400698 9.558918 9.469723 9.617554 9.342443 9.173418 2-trans,6-trans-Farnesal_RT14 HMDB:HMDB60356 C 15H 24O 220.2 15.41 0.04 Distichonic acid A_RT6 8.336813 8.117603 8.593992 8.077358 8.226491 Distichonic acid A_RT6 HMDB:HMDB38752 C 10H 18N 2O 8 294.1 12.85 0.18 Atranol_RT1 7.778748 7.815361 8.062092 7.623242 8.064179 9.087181 8.609625 7.7597 7.634697 7.628429 8.05454 8.173067 8.489848 8.184806 8.27522 Atranol_RT1 CASNO:526-37-4 C 8H 8O 3 152 1.46 0 11,15-dimethyl-hexadecanoic acid_RT5 9.238221 8.905044 9.280511 9.072481 9.109109 9.137674 8.948751 9.266557 8.807903 9.1335 9.087872 8.915053 9.384011 9.176826 9.226138 9.210887 9.059793 9.128454 11,15-dimethyl-hexadecanoic acid_RT5 INCHIKEY:NYKISRLKEWYNPX-UHFFFAOYSA-N C 18H 36O 2 284.3 21.22 0.79 Fructosamine_RT7 8.252057 9.339709 9.33437 Fructosamine_RT7 HMDB:HMDB02030 C 6H 13NO 5 179.1 11.72 0.46 (3''-Apiosyl-6''-malonyl)astragalin 5.384878 7.162201 6.403121 6.75657 6.754132 5.333729 7.104854 (3''-Apiosyl-6''-malonyl)astragalin HMDB:HMDB38765 C 29H 30O 18 666.1 10.53 0.01 2-(1-Piperidyl)propan-2-ol 5.757052 6.116868 5.856256 7.210103 6.195354 5.578425 7.188616 6.699476 6.856567 2-(1-Piperidyl)propan-2-ol CASNO:934-90-7 C 8H 17NO 143.1 9.34 0 17-hydroxy-linolenic acid_RT2 7.85796 8.267155 7.834754 8.031622 8.367843 7.480346 8.065868 8.648556 7.890802 8.271305 8.566037 8.30115 8.100933 8.172034 8.640875 8.492873 8.240787 17-hydroxy-linolenic acid_RT2 INCHIKEY:NUDXOGPEQRPSKT-MVOZTAHOSA-N C 18H 30O 3 294.2 2.56 0.07 N-(1-Deoxy-1-fructosyl)tyrosine_RT3 9.441277 9.333824 9.754033 9.283667 9.604233 9.547514 7.603909 7.603936 8.876457 9.027776 9.159124 9.011518 8.854053 8.663588 8.566063 7.654172 7.484982 7.411358 N-(1-Deoxy-1-fructosyl)tyrosine_RT3 HMDB:HMDB37845 C 15H 21NO 8 343.1 9.39 0 3-Hydroxyadipic acid 3,6-lactone_RT9 8.775225 8.822753 8.709322 9.05748 8.908389 8.635642 8.195977 8.754647 8.705544 8.690825 8.809434 7.981431 8.06758 3-Hydroxyadipic acid 3,6-lactone_RT9 HMDB:HMDB29171 C 6H 8O 4 144 10.12 0.13 Collettiside I_RT4 8.89374 8.876134 9.015362 8.781541 8.84194 9.032779 8.905999 8.793257 8.784396 9.09117 Collettiside I_RT4 HMDB:HMDB29310 C 33H 52O 8 576.4 8.24 0.27 Alpha-CEHC_RT6 9.581707 9.355844 9.517673 9.408124 9.540001 9.396379 Alpha-CEHC_RT6 HMDB:HMDB01518 C 16H 22O 4 278.2 19.26 0.6 Collettiside I_RT2 7.875604 7.052259 5.934448 5.700925 6.766996 7.080188 5.847395 6.111177 Collettiside I_RT2 HMDB:HMDB29310 C 33H 52O 8 576.4 2.55 0.02 Sexangularetin_RT4 8.16169 8.026215 7.985553 7.738503 8.017024 8.056755 7.808143 7.729354 8.075996 7.436094 7.57219 7.769961 7.823338 7.895088 7.682356 9.044865 7.97549 7.395605 Sexangularetin_RT4 INCHIKEY:AZFYHRHUTXBGJS-UHFFFAOYSA-N C 16H 12O 7 316.1 10.4 0.04 Luteolin 7-sulfate-3'-rutinoside_RT3 6.290938 6.523459 7.276457 7.966612 7.029984 7.275085 7.203927 7.296786 8.025517 7.678338 Luteolin 7-sulfate-3'-rutinoside_RT3 INCHIKEY:XEPFWJSKSWCFRK-YXGHWVSDSA-N C 27H 30O 18S 674.1 12.26 0.02 Polypodosaponin_RT5 9.561167 9.43618 9.049973 8.983696 8.977643 9.031976 9.256418 9.473557 9.245914 9.406891 9.172539 9.376297 Polypodosaponin_RT5 HMDB:HMDB34337 C 39H 62O 13 738.4 8.15 0.59 Trisalicylate-choline 5.710112 6.27983 6.557913 6.490817 6.271645 7.040725 7.269008 Trisalicylate-choline HMDB:HMDB15473 C 26H 29MgNO 10 539.2 9.14 0.13 Cynaroside A_RT3 7.930931 7.749732 7.84183 7.425723 8.41909 8.018241 8.107114 7.886825 7.841807 7.949938 7.683712 7.761338 7.896484 8.190024 8.166708 7.760887 7.929628 Cynaroside A_RT3 HMDB:HMDB40532 C 21H 32O 10 444.2 8.64 0.41 4-Methoxycoumarin_RT3 8.541675 8.700186 8.489996 8.645294 4-Methoxycoumarin_RT3 CASNO:20280-81-3 C 10H 8O 3 176 7.48 0.2 Isorhamnetin 3-rutinoside 4'-rhamnoside_RT1 7.752515 7.511421 7.620623 7.744705 7.625437 7.64572 7.483952 7.805917 7.853985 7.349806 7.409307 7.512631 Isorhamnetin 3-rutinoside 4'-rhamnoside_RT1 HMDB:HMDB37748 C 34H 42O 20 770.2 8.46 0 1-O-(4-hydroxy-2-methylene-butanoyl)-beta-D-glucopyranose_RT2 8.101563 8.077362 8.312903 8.052295 8.677238 8.459878 7.979396 8.229841 8.163912 8.365926 8.536971 8.353077 8.262565 8.335275 8.476887 1-O-(4-hydroxy-2-methylene-butanoyl)-beta-D-glucopyranose_RT2 INCHIKEY:SQRUWMQAWMLKPR-RUHQBUNJSA-N C 11H 18O 8 278.1 8.16 0.8 Apritone_RT18 8.084888 8.392506 9.014442 Apritone_RT18 HMDB:HMDB36192 C 15H 24O 220.2 20.59 0.88 Riboflavin_RT2 7.451285 7.436615 7.597249 7.337319 7.387937 7.732618 6.437777 7.220212 6.859214 6.196274 6.882237 7.269181 7.264352 7.612341 7.372244 7.58773 7.56746 7.005451 6.777596 7.322602 7.699011 7.507301 7.539479 Riboflavin_RT2 HMDB:HMDB00244 C 17H 20N 4O 6 376.1 7.33 0.14 6,8-octadecadiynoic acid_RT2 8.042553 7.396273 7.603285 6.85045 7.680911 7.569177 8.237122 8.218377 7.837371 8.247765 8.313775 8.619474 7.397584 8.164343 7.866012 6,8-octadecadiynoic acid_RT2 INCHIKEY:NEJYDLCCBBXZFL-UHFFFAOYSA-N C 18H 28O 2 276.2 2.56 0.01 MLS000059188-01!2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide5234-68-4_RT7 7.372706 7.552587 7.480439 7.790639 8.233688 7.662527 7.510243 7.518747 7.621154 7.537634 7.609369 7.544425 7.787495 7.580036 7.772418 7.511796 7.637703 7.654936 MLS000059188-01!2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide5234-68-4_RT7 INCHIKEY:GYSSRZJIHXQEHQ-UHFFFAOYSA-N C 12H 13NO 2S 235.1 21.47 0.38 Asp-Ile_RT2 7.3602 7.161064 7.453283 7.833004 7.948858 Asp-Ile_RT2 INCHIKEY:BSWHERGFUNMWGS-UHFFFAOYSA-N C 10H 18N 2O 5 246.1 8.78 0.22 Benzene, isothiocyanato-_RT2 8.351123 7.974375 7.846243 8.018068 Benzene, isothiocyanato-_RT2 CASNO:103-72-0 C 7H 5NS 135 2.68 0.6 Carthamidin 6,7-diglucoside_RT3 8.110101 8.169643 Carthamidin 6,7-diglucoside_RT3 HMDB:HMDB40125 C 27H 32O 16 612.2 9.54 0 L-Agaritine_RT1 8.019535 8.10654 8.001428 8.216902 8.020926 8.163971 8.025515 7.716452 8.005892 8.062278 7.984828 8.842377 8.135328 8.154497 7.995262 7.757859 8.132963 8.104218 8.045802 7.98087 7.940232 7.955958 7.825428 7.706881 L-Agaritine_RT1 HMDB:HMDB33758 C 12H 17N 3O 4 267.1 1.39 0.16 Phytuberin_RT2 7.618325 7.688897 7.471345 7.584336 7.317473 7.467632 7.360863 7.516015 6.913696 7.503184 7.517002 7.74682 Phytuberin_RT2 HMDB:HMDB35754 C 17H 26O 4 294.2 1.42 0 D-Chicoric acid_RT2 8.322754 8.241207 7.978208 8.690545 8.189322 7.847308 6.697301 6.41457 8.516822 8.134833 8.073956 7.648045 6.872094 7.372587 6.338789 7.168844 7.217276 D-Chicoric acid_RT2 HMDB:HMDB33938 C 22H 18O 12 474.1 9.58 0 6Z-Octene-2,4-diynoic acid_RT1 7.445304 7.978477 7.650662 7.533652 7.2098 7.665517 8.397588 8.310762 8.214635 8.042637 8.523553 7.839917 5.597326 7.558923 7.478705 6.773658 8.175094 8.420293 8.282633 6.228484 6.869763 6.988528 6Z-Octene-2,4-diynoic acid_RT1 INCHIKEY:PLQITNSZGATMPR-IHWYPQMZSA-N C 8H 6O 2 134 9.31 0 Termitomycesphin A_RT1 6.774834 7.185503 7.038932 6.870108 7.473617 7.092098 7.075078 7.278476 7.628222 7.417441 7.279277 7.126173 7.485614 6.933182 7.563774 7.323125 6.803468 7.736351 7.603467 6.452662 5.899348 Termitomycesphin A_RT1 INCHIKEY:OJWZQESYKTYPLG-DSZHNLTPSA-N C 41H 77NO 10 743.6 0.86 0.18 Diethyl tartrate 7.870098 7.914141 7.908181 7.85567 8.060933 8.006887 7.57923 7.807706 7.722175 7.807958 7.938278 7.689221 8.032929 7.982345 8.039007 7.731758 7.916909 7.787173 7.722816 7.89215 7.731101 Diethyl tartrate HMDB:HMDB33584 C 8H 14O 6 206.1 10.1 0.64 3-Methyl-3-hydroxypentanedioate_RT7 8.558512 8.580921 8.609954 8.847664 7.245124 8.054031 7.229333 8.055442 8.412462 8.342566 8.598394 8.749944 8.12808 7.708341 7.446634 7.282494 3-Methyl-3-hydroxypentanedioate_RT7 HMDB:HMDB59737 C 6H 8O 5 160 9.92 0.1 Cluster of 1,5-Dibutyl methyl hydroxycitrate 8.004758 8.047377 8.367998 7.919027 8.329391 8.049446 6.414217 6.901945 5.921091 8.401651 8.228611 8.403654 8.157862 8.342672 8.248537 7.087281 6.750099 6.868758 6.696128 6.808388 5.966071 Cluster of 1,5-Dibutyl methyl hydroxycitrate HMDB:HMDB40461 C 15H 26O 8 334.2 8.65 0 1,5-Dibutyl methyl hydroxycitrate 8.004758 8.047377 8.340491 7.919027 8.329391 8.049446 6.31914 5.698875 8.401651 8.142749 8.275322 8.157862 8.326069 8.232525 7.087281 6.750099 6.868758 6.603211 6.70646 5.966071 1,5-Dibutyl methyl hydroxycitrate HMDB:HMDB40461 C 15H 26O 8 334.2 8.65 0 Gly-Met-Lys 8.004758 8.047377 8.367998 7.919027 8.329391 8.049446 6.414217 6.901945 5.921091 8.401651 8.228611 8.403654 8.157862 8.342672 8.248537 7.087281 6.750099 6.868758 6.696128 6.808388 5.966071 Gly-Met-Lys INCHIKEY:ZWRDOVYMQAAISL-UHFFFAOYSA-N C 13H 26N 4O 4S 334.2 8.68 0 Neolinustatin 9.014272 8.989824 9.206358 9.108303 9.034985 9.064669 8.524179 8.261992 8.473757 8.576645 8.844052 9.040333 8.886992 9.026431 8.6888 8.742327 8.347487 8.443167 8.348527 8.379634 Neolinustatin HMDB:HMDB38482 C 17H 29NO 11 423.2 8.21 0 Lupeol acetate_RT2 7.341321 7.552994 7.622067 7.437027 7.749153 7.811924 7.739929 7.298001 Lupeol acetate_RT2 INCHIKEY:ODSSDTBFHAYYMD-YOJQYFTNSA-N C 32H 52O 2 468.4 1.46 0.16 Methylmalonylcarnitine 7.727373 7.922207 8.037154 7.837039 8.349577 8.170483 8.246784 8.132154 7.921584 7.914224 7.796399 8.074098 8.230382 8.889195 8.447987 8.249119 8.876297 8.69242 8.519581 8.658414 8.2791 7.641764 Methylmalonylcarnitine HMDB:HMDB13133 C 11H 19NO 6 261.1 9.01 0.02 Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside]_RT3 9.373438 8.775581 9.5301 8.67566 9.150209 9.567854 8.867967 9.214071 Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside]_RT3 HMDB:HMDB30132 C 39H 62O 13 738.4 7.91 0.89 N-Methylcalystegine C1_RT7 8.019118 8.226078 8.056085 8.18531 7.655598 7.643615 7.766324 7.615158 8.272175 8.432198 7.599207 7.417809 N-Methylcalystegine C1_RT7 HMDB:HMDB36394 C 8H 15NO 5 205.1 10.11 0.28 3-Hydroxybenzyl alcohol glucoside_RT2 5.810371 6.408665 6.013456 8.409986 8.705844 7.620412 7.514375 8.846338 8.670576 7.208909 6.06725 6.572314 6.359297 5.861907 6.014545 7.737362 8.498764 7.914082 8.470516 8.463144 8.519714 3-Hydroxybenzyl alcohol glucoside_RT2 HMDB:HMDB38331 C 13H 18O 7 286.1 7.17 0 2-Furanylmethyl propanoate_RT3 8.200074 8.297845 8.215995 6.691987 8.512844 6.380384 7.530217 8.555614 7.398633 8.943855 8.617899 8.452066 8.31926 8.629953 8.394259 8.212587 8.038787 8.200539 8.484369 7.61061 8.267019 8.262287 8.272372 2-Furanylmethyl propanoate_RT3 HMDB:HMDB37728 C 8H 10O 3 154.1 6.65 0.17 Hexadecylacetylglycerol_RT1 8.732658 8.77937 8.735991 8.701198 8.581026 8.580475 8.666118 8.560449 8.669884 8.629358 8.858928 8.360453 8.566996 8.509925 8.382713 8.610892 8.875917 8.830764 8.605419 8.485899 8.359017 8.612742 7.944458 8.252849 Hexadecylacetylglycerol_RT1 CASNO:77133-35-8 C 21H 42O 4 358.3 1.47 0.11 Sageone 7.533747 5.637023 5.536097 6.868403 5.603203 6.86846 Sageone HMDB:HMDB38684 C 19H 24O 3 300.2 1.47 0.68 Benzyl O-[arabinofuranosyl-(1->6)-glucoside]_RT4 6.825129 5.576185 6.340605 5.672427 6.994652 6.476763 7.60846 7.796627 7.107867 7.092851 6.042757 7.189176 7.012735 7.2781 7.355882 7.387262 6.033396 5.734421 7.410159 7.721594 8.076195 7.765484 7.743328 Benzyl O-[arabinofuranosyl-(1->6)-glucoside]_RT4 HMDB:HMDB41514 C 18H 26O 10 402.2 8.7 0.51 Phytosulfokine b_RT1 8.737199 8.743514 8.760617 8.310472 8.697656 8.685873 7.632553 7.325691 7.860809 7.169656 7.138445 7.718171 7.85939 8.419214 8.174325 8.371055 8.512847 8.46514 8.839074 8.452714 8.176119 7.979721 7.15063 5.894521 Phytosulfokine b_RT1 HMDB:HMDB29810 C 28H 38N 4O 14S 2 718.2 10.97 0 (2R,6x)-7-Methyl-3-methylene-1,2,6,7-octanetetrol 2-glucoside_RT3 7.690496 5.937634 8.605491 7.637849 6.902915 8.368306 6.515305 7.158529 7.858461 7.677949 8.299583 8.102395 8.109077 (2R,6x)-7-Methyl-3-methylene-1,2,6,7-octanetetrol 2-glucoside_RT3 HMDB:HMDB33216 C 16H 30O 9 366.2 6.84 0.54 N-(1-Deoxy-1-fructosyl)alanine_RT2 8.040071 9.317083 8.801834 8.775253 8.368464 7.730811 7.688667 8.441589 8.330893 8.498353 8.219472 8.122126 7.987056 8.172385 7.401633 N-(1-Deoxy-1-fructosyl)alanine_RT2 HMDB:HMDB38662 C 9H 17NO 7 251.1 9.62 0.1 Safingol ( L-threo-sphinganine)_RT4 7.595087 8.345986 7.61125 7.64421 7.671665 7.451242 Safingol ( L-threo-sphinganine)_RT4 INCHIKEY:OTKJDMGTUTTYMP-ROUUACIJSA-N C 18H 39NO 2 301.3 5.48 0.31 (2R,3S)-Piscidic acid_RT3 7.671913 7.977434 7.68306 7.774568 7.8198 5.131148 5.524863 5.813477 7.831492 7.643785 7.493807 7.610756 (2R,3S)-Piscidic acid_RT3 HMDB:HMDB30809 C 11H 12O 7 256.1 10.03 0.02 13Z-Hexadecen-11-ynal_RT7 9.279179 9.221563 9.269156 8.513245 9.088396 9.110941 13Z-Hexadecen-11-ynal_RT7 INCHIKEY:JZWLAADUVSGHNW-ARJAWSKDSA-N C 16H 26O 234.2 19.93 0 (3R,7R)-1,3,7-Octanetriol 7.79335 8.200988 8.125232 8.093437 8.428048 8.428519 8.262107 8.360607 7.952325 8.341669 8.404324 8.211094 8.093605 8.335738 8.251955 7.946568 8.095049 8.311901 8.405475 8.353629 8.25204 8.641798 8.348379 8.493396 (3R,7R)-1,3,7-Octanetriol HMDB:HMDB33625 C 8H 18O 3 162.1 1.34 0.12 Allantoic acid 6.123631 5.967095 7.743679 5.904603 6.421714 5.998482 7.566701 8.286192 7.443609 7.636633 8.275144 7.943255 7.333806 6.955653 7.7937 7.495352 7.463061 7.564714 7.364065 7.94801 8.707888 8.638191 Allantoic acid CASNO:99-16-1 C 4H 8N 4O 4 176.1 10.1 0.01 Ethyl (±)-3-hydroxybutyrate_RT2 8.231709 8.232292 8.023804 8.201596 7.845592 7.695707 7.680127 6.97749 7.258171 6.84225 6.99299 7.819915 8.186217 8.30478 8.230701 7.83924 8.046811 7.680795 7.084271 7.907665 7.756933 7.47147 7.328048 Ethyl (±)-3-hydroxybutyrate_RT2 HMDB:HMDB40409 C 6H 12O 3 132.1 9.14 0 [8]-Paradyl acetate_RT2 8.21556 8.445195 [8]-Paradyl acetate_RT2 HMDB:HMDB40641 C 21H 32O 4 348.2 2.8 0.83 3-(Carboxymethyl)-3-hydroxypentanedioic acid_RT2 7.540114 7.94072 7.862523 7.920286 8.145586 8.18559 7.211993 3-(Carboxymethyl)-3-hydroxypentanedioic acid_RT2 HMDB:HMDB59932 C 7H 10O 7 206 7.91 0.55 Garcimangosone D_RT1 7.50321 7.639249 7.352864 5.949262 6.203345 Garcimangosone D_RT1 HMDB:HMDB38066 C 19H 20O 9 392.1 2.8 0.01 beta-Santalol_RT1 8.710483 8.268768 9.192907 beta-Santalol_RT1 HMDB:HMDB36716 C 15H 24O 220.2 0.6 0.49 19-oxo-22Z-octacosenoic acid 7.34599 6.255603 7.025867 7.487958 7.285335 7.050035 19-oxo-22Z-octacosenoic acid INCHIKEY:GOCLYOCYRBWKOT-SDXDJHTJSA-N C 28H 52O 3 436.4 1.42 0.34 TAXIFOLIN-(+/-)_RT3 7.162968 6.236639 6.876132 7.230292 6.137393 5.751311 TAXIFOLIN-(+/-)_RT3 INCHIKEY:CXQWRCVTCMQVQX-HUUCEWRRSA-N C 15H 12O 7 304.1 10.07 0 Apigenin 7-(2''-glucuronosyllactate)_RT5 6.374944 6.309144 7.447162 7.370879 7.090752 6.627399 Apigenin 7-(2''-glucuronosyllactate)_RT5 INCHIKEY:RIEOGMJFSBPALR-UHFFFAOYSA-N C 24H 22O 13 518.1 9.83 0 Val-Val_RT1 8.963133 8.805978 7.000659 7.799155 7.418211 7.439499 6.40449 9.449878 6.913242 8.762223 8.797776 8.146259 8.303719 8.143711 6.829669 8.912808 7.70099 7.608199 8.283742 6.863821 7.107022 9.628366 6.655193 6.6525 Val-Val_RT1 CASNO:3918-94-3 C 10H 20N 2O 3 216.1 2.04 0.85 Cepanone_RT1 7.479074 7.460328 7.574053 7.409832 7.047952 7.351933 5.754747 6.009426 6.286303 5.600809 5.194204 6.60231 7.24323 7.15822 7.53593 6.809502 6.983157 7.414015 6.391126 6.670883 5.535472 5.588451 Cepanone_RT1 HMDB:HMDB32098 C 13H 22O 2 210.2 1.43 0 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid_RT2 7.434233 8.241096 7.67124 7.779011 8.05798 7.9873 7.965171 7.512132 8.895059 7.712105 8.022166 8.01588 8.811722 8.426786 8.500772 8.649751 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid_RT2 HMDB:HMDB41679 C 11H 14O 5 226.1 2.65 0.53 Isokaempferide_RT1 6.939667 7.038449 6.598435 7.821305 7.833628 8.070111 6.250973 5.98616 6.392701 6.00459 7.051351 6.558043 6.457561 7.043688 8.069456 7.728142 6.997066 6.477918 6.056527 6.378524 5.810922 Isokaempferide_RT1 INCHIKEY:VJJZJBUCDWKPLC-UHFFFAOYSA-N C 16H 12O 6 300.1 1.45 0 Octopine_RT1 7.593034 7.566513 6.990219 7.452632 7.778895 6.473452 6.483434 7.383523 7.749906 7.768645 7.462425 7.417081 7.3168 6.784346 5.386791 6.489118 6.638999 6.442106 Octopine_RT1 INCHIKEY:IMXSCCDUAFEIOE-GDVGLLTNSA-N C 9H 18N 4O 4 246.1 9.48 0.01 Mevalonolactone_RT1 7.552333 7.460202 7.711825 7.928846 7.841932 7.378117 7.75189 7.599463 7.425538 8.297177 7.513422 7.74652 7.690276 7.538397 7.479527 7.643362 8.009009 8.015504 Mevalonolactone_RT1 HMDB:HMDB06024 C 6H 10O 3 130.1 1.54 0.56 1-(3-Hydroxy-4-Methoxyphenyl)-1,2-ethanediol 3'-O-b-D-glucoside_RT2 7.449483 7.626756 7.24821 7.260545 7.838478 7.114239 5.545277 7.058025 5.370297 5.093535 6.832784 5.404042 7.178771 6.560019 5.868693 1-(3-Hydroxy-4-Methoxyphenyl)-1,2-ethanediol 3'-O-b-D-glucoside_RT2 HMDB:HMDB35057 C 15H 22O 9 346.1 8.99 0 3,6,2',3'-Tetrahydroxyflavone_RT4 8.872911 8.816068 8.896845 9.125178 8.542575 8.787177 8.652808 9.039023 8.45427 8.845994 8.236387 8.861609 8.825503 8.914842 8.718281 8.255163 8.946267 8.335546 8.182156 7.883429 8.253706 8.946955 8.491953 3,6,2',3'-Tetrahydroxyflavone_RT4 CASNO:108239-98-1 C 15H 10O 6 286 10.91 0.17 Blumenol C glucoside_RT1 7.651022 7.488519 7.527184 7.29489 6.561908 7.354039 7.007948 7.248302 7.622842 6.611898 6.71189 6.853057 6.118596 Blumenol C glucoside_RT1 HMDB:HMDB40668 C 19H 32O 7 372.2 1.42 0 Galactosylglycerol_RT4 8.97588 8.811598 8.998865 8.867565 8.908145 9.031233 7.56573 7.177592 7.676776 7.220599 6.092655 7.656358 7.849919 8.564166 8.270462 8.540476 8.49984 8.465057 7.374287 7.337409 7.813496 7.318626 6.922855 7.026349 Galactosylglycerol_RT4 HMDB:HMDB06790 C 9H 18O 8 254.1 10.47 0 Phosphatidylcholine lyso 16:0_RT4 7.838656 7.768814 8.899258 7.778022 Phosphatidylcholine lyso 16:0_RT4 INCHIKEY:NEGQHKSYEYVFTD-UHFFFAOYSA-N C 24H 50NO 7P 495.3 7.12 0.15 FA 16:1 8.989566 8.763153 8.759125 8.875957 8.933341 9.147875 8.132714 8.000645 8.517277 8.379015 8.366619 8.052837 8.60067 8.995507 8.542602 8.8785 9.05319 9.132739 8.321562 8.074948 8.350882 8.198827 8.094774 8.007204 FA 16:1 INCHIKEY:PJHOFUXBXJNUAC-KTKRTIGZSA-N C 16H 30O 2 254.2 1.42 0.01 tetradecyl butyrate_RT4 8.286404 7.826622 tetradecyl butyrate_RT4 INCHIKEY:KIRBCTVJSVTCCQ-UHFFFAOYSA-N C 18H 36O 2 284.3 8.25 0.39 Varenicline_RT2 8.085938 7.965263 8.196247 7.654253 7.892817 7.883046 8.347853 7.577606 8.986662 7.234841 8.075299 7.955492 7.942388 7.638363 7.731809 Varenicline_RT2 HMDB:HMDB15398 C 13H 13N 3 211.1 7.51 0.11 2-Pentendioate_RT4 8.146438 8.342097 7.379556 8.148589 8.470551 8.328517 2-Pentendioate_RT4 HMDB:HMDB61185 C 5H 6O 4 130 9.84 0.11 Gentiobiosyl 2-methyl-6-oxo-2E,4E-heptadienoate_RT1 6.902143 6.75858 7.072212 7.10442 6.990496 6.832904 8.248116 8.156118 8.039818 7.991274 8.560118 8.282181 7.173512 7.175848 7.388638 6.980664 7.751473 7.324136 7.972188 7.948985 8.067064 8.167322 8.22074 8.25216 Gentiobiosyl 2-methyl-6-oxo-2E,4E-heptadienoate_RT1 HMDB:HMDB32134 C 20H 30O 13 478.2 1.49 0 6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside_RT1 10.25973 10.58183 10.67651 10.37992 10.82535 10.69419 10.90543 10.77184 10.7844 10.92958 11.07414 10.94845 10.98943 11.13644 10.82878 11.1288 10.80117 10.78536 11.06426 11.11572 10.83389 11.04797 10.91709 11.07823 6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside_RT1 HMDB:HMDB36214 C 21H 30O 12 474.2 10.05 0 2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid_RT3 7.920764 8.623049 9.846731 10.10431 8.525555 9.91255 9.752655 2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid_RT3 HMDB:HMDB31412 C 7H 14N 2O 4 190.1 9.43 0.37 Ugonin E_RT1 6.956933 6.305446 6.148301 6.321056 7.201718 6.834253 7.370372 7.333293 7.256564 7.877716 7.848325 7.797357 6.065401 5.853436 6.421537 6.902704 8.343093 7.293699 7.367138 7.43205 6.444398 7.044218 Ugonin E_RT1 INCHIKEY:QEGKZPOCQRZIAS-INIZCTEOSA-N C 20H 20O 5 340.1 1.45 0.1 rel-Dimethylenedioxy-dimethoxy-epoxylignan_RT1 7.916745 7.872242 8.303413 7.909673 7.615475 7.693285 7.265569 7.576553 7.138561 7.391986 7.874408 8.019451 7.242525 7.68399 7.615663 7.422935 7.412821 7.281167 7.652338 7.331047 6.916183 7.025205 6.625489 7.060161 rel-Dimethylenedioxy-dimethoxy-epoxylignan_RT1 INCHIKEY:ISBKEYQPAWAMRF-HKKFXGGESA-N C 22H 24O 7 400.2 1.44 0 Sambucus nigra Degraded cyanogenic glycosides (2'-Epimer)_RT1 8.087592 8.509221 8.204947 8.286925 7.869416 8.228642 8.712694 8.662369 8.494051 8.284551 8.818117 8.040525 6.97403 7.462575 8.207032 8.297738 7.849161 8.329752 8.767029 8.679622 6.09975 6.571456 7.369009 Sambucus nigra Degraded cyanogenic glycosides (2'-Epimer)_RT1 HMDB:HMDB35502 C 16H 19NO 8 353.1 9.09 0 Tricetanidin_RT6 8.012892 7.2756 6.879617 6.856166 6.905963 5.549031 7.522404 7.38256 Tricetanidin_RT6 HMDB:HMDB34043 C 15H 11O 6 287.1 21.55 0.06 Methyl 5-methylhexanoate 9.329654 9.301162 9.440994 9.441629 9.389238 9.417822 9.088063 9.110737 9.245598 9.280903 9.343534 9.276156 9.345868 9.535534 9.265655 9.273367 9.310537 9.335617 9.136494 9.154411 9.105806 9.131011 9.036259 9.079169 Methyl 5-methylhexanoate HMDB:HMDB31596 C 8H 16O 2 144.1 1.55 0 Licoagrocarpin_RT2 7.859375 Licoagrocarpin_RT2 HMDB:HMDB32665 C 21H 22O 4 338.2 11.18 0.34 13,14-DiHDPE_RT3 10.06721 10.23448 13,14-DiHDPE_RT3 INCHIKEY:LINXWSBRRJSWHL-UQZHZJRSSA-N C 22H 34O 4 362.2 14.26 0.81 decyl octanoate_RT2 8.61944 8.397352 8.623735 decyl octanoate_RT2 INCHIKEY:WVWRBUIUZMBLNI-UHFFFAOYSA-N C 18H 36O 2 284.3 1.63 0.1 Fructosamine_RT10 8.474348 8.436594 Fructosamine_RT10 HMDB:HMDB02030 C 6H 13NO 5 179.1 14.62 0.42 (3beta,5alpha,6beta,22E,24R)-23-Methylergosta-7,22-diene-3,5,6-triol_RT2 7.775881 8.061346 7.982863 7.943527 7.94304 7.793756 7.617332 7.556402 7.370343 7.808596 (3beta,5alpha,6beta,22E,24R)-23-Methylergosta-7,22-diene-3,5,6-triol_RT2 HMDB:HMDB33633 C 29H 48O 3 444.4 1.47 0 1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose_RT2 8.075345 8.089541 8.364416 8.28995 8.200387 9.649646 8.197494 8.081059 1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose_RT2 HMDB:HMDB34879 C 12H 24N 2O 7 308.2 12.54 0.39 octyl decanoate_RT1 9.278776 9.685429 9.56964 9.484131 8.613703 8.85409 9.197175 9.001035 9.183169 8.415619 9.235769 9.680611 9.293539 9.746186 9.088462 9.085876 9.381357 8.981952 8.424736 8.441122 octyl decanoate_RT1 INCHIKEY:HRPZGPXWSVHWPB-UHFFFAOYSA-N C 18H 36O 2 284.3 1.37 0.94 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate)_RT1 7.999428 7.620036 7.425938 8.135183 7.389598 7.771352 6.282056 6.095003 7.242108 7.496362 7.79399 7.707143 7.265167 7.319849 7.384686 6.980261 6.647641 6.92212 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate)_RT1 HMDB:HMDB40692 C 15H 16O 7 308.1 7.26 0 (R)-Bitalin A_RT2 6.670183 6.730601 7.397984 6.461012 7.551879 7.603288 8.271845 8.069648 7.892596 7.750871 7.765128 7.722436 7.266324 8.034623 7.866592 8.246393 8.140027 8.363295 8.023246 7.815259 8.193274 (R)-Bitalin A_RT2 HMDB:HMDB40358 C 13H 14O 3 218.1 2.4 0.02 Urocanic acid_RT4 7.372761 7.517739 6.112504 6.347629 8.054235 Urocanic acid_RT4 HMDB:HMDB00301 C 6H 6N 2O 2 138 7.12 0.22 Lycopersiconolide_RT2 10.27496 Lycopersiconolide_RT2 HMDB:HMDB33677 C 22H 34O 4 362.2 12.76 0.34 Jasmolone 8.163562 8.376851 8.562707 8.209529 8.34157 8.430428 7.67809 7.052386 7.218577 7.53907 7.23399 7.61409 8.411671 8.385839 8.358858 8.234734 8.524037 8.486778 7.526109 7.3026 7.183473 6.692197 7.008801 7.018135 Jasmolone HMDB:HMDB30039 C 11H 16O 2 180.1 1.41 0 N-Cyclohexanecarbonylpentadecylamine_RT2 6.746022 6.983124 6.562439 7.234605 7.150271 6.642737 6.649703 7.623106 7.642333 6.679262 6.803005 6.570513 6.899759 6.323768 7.104965 7.060886 N-Cyclohexanecarbonylpentadecylamine_RT2 CASNO:702638-84-4 C 22H 43NO 337.3 21.68 0.16 5'-Methoxycurcumin_RT2 7.342194 7.451355 7.870605 7.532088 7.923363 8.037313 7.498587 7.531043 7.420393 7.286003 7.507147 7.977057 8.129532 8.126933 6.516343 7.255723 6.122303 7.297462 7.769038 7.356147 7.893873 8.1556 8.00933 5'-Methoxycurcumin_RT2 HMDB:HMDB38921 C 22H 22O 7 398.1 11.52 0.04 5-(2-Furanyl)-3,4-dihydro-2H-pyrrole_RT2 8.415299 8.527968 8.460265 8.614699 9.020341 9.055582 8.960884 8.734318 8.130507 8.667578 8.621307 9.345241 9.182476 5-(2-Furanyl)-3,4-dihydro-2H-pyrrole_RT2 HMDB:HMDB40013 C 8H 9NO 135.1 9.27 0.86 1-Dodecanamine_RT2 7.306066 9.222146 9.261946 9.041039 9.327068 7.8997 9.255603 9.346663 9.229267 9.266315 1-Dodecanamine_RT2 CASNO:124-22-1 C 12H 27N 185.2 3.25 0 Hexylresorcinol_RT1 8.845385 8.059103 7.863608 7.731515 7.824315 7.949637 8.255096 8.00567 8.819344 7.867861 7.578624 7.769919 7.741807 8.334904 7.836631 8.526337 8.268552 8.368076 8.357752 7.346594 7.898717 8.240942 7.777282 Hexylresorcinol_RT1 HMDB:HMDB32567 C 12H 18O 2 194.1 1.48 0.61 Pirbuterol_RT2 8.825975 8.876892 9.003597 9.006099 9.112975 9.148026 9.019923 9.081922 9.185178 9.110493 9.212944 8.916946 9.130362 9.180294 9.195257 9.081278 8.963905 8.947018 9.28471 9.222047 9.245949 Pirbuterol_RT2 HMDB:HMDB15407 C 12H 20N 2O 3 240.1 9.17 0 xi-Norepinephrine_RT1 7.714533 7.643162 7.628775 7.331421 7.569206 7.547975 7.295091 6.837014 6.422355 6.877004 xi-Norepinephrine_RT1 HMDB:HMDB37685 C 8H 11NO 3 169.1 1.55 0 Glycerol 1-myristate 7.885718 7.743042 7.583756 7.695105 7.713846 7.997474 6.734517 7.053755 7.537509 7.218181 7.786269 6.956928 7.382653 7.790798 7.295679 7.529934 7.822983 7.850098 7.678888 7.360581 7.430696 7.513583 7.396709 7.228845 Glycerol 1-myristate CASNO:589-68-4 C 17H 34O 4 302.2 1.41 0.05 Glutamine_RT4 9.982584 Glutamine_RT4 INCHIKEY:ZDXPYRJPNDTMRX-VKHMYHEASA-N C 5H 10N 2O 3 146.1 9.86 0.34 PyroGlu-Cys-Lys_RT3 9.587281 9.110456 9.024993 8.447071 8.703777 PyroGlu-Cys-Lys_RT3 INCHIKEY:NQWXLDZURJUPMK-UHFFFAOYSA-N C 14H 24N 4O 5S 360.1 10.45 0.22 6-[5]-ladderane-1-hexanol 7.493399 7.830564 7.924907 7.593885 7.94568 7.862325 6.633987 6.251935 7.355687 7.054101 5.779799 6.15384 7.574574 7.909999 7.786497 7.974013 7.937158 7.3348 7.322757 6.836098 6.696465 6.293462 5.597075 5.909078 6-[5]-ladderane-1-hexanol INCHIKEY:MFSSFGRNGHJJLI-UHFFFAOYSA-N C 18H 28O 260.2 1.44 0 Todatriol glucoside_RT2 7.092432 7.361074 7.54158 7.594779 7.243503 7.348286 Todatriol glucoside_RT2 HMDB:HMDB37260 C 17H 26O 10 390.2 7.38 0.84 Danielone_RT3 8.934687 8.901992 8.048342 8.048643 8.061415 8.741924 7.649237 7.589869 7.794954 7.473188 7.261126 8.18254 8.019278 8.013325 8.640991 8.188659 8.213256 8.101272 7.530996 7.281679 7.70332 7.545223 7.488834 7.999249 Danielone_RT3 HMDB:HMDB31704 C 10H 12O 5 212.1 7.99 0.03 Oleoside dimethyl ester_RT1 5.133231 5.347631 6.496524 6.371495 5.893518 6.239751 7.8433 7.84413 8.038756 7.55441 7.134124 7.578514 6.494913 6.151653 7.557785 7.995628 7.653388 7.521016 7.649414 Oleoside dimethyl ester_RT1 HMDB:HMDB31350 C 18H 26O 11 418.1 7.18 0.17 Castillene B_RT2 7.888507 7.856267 8.05369 7.87899 7.868876 7.960181 7.625948 7.652712 7.76564 7.485536 7.594458 6.968646 7.740865 7.787577 7.628635 7.781241 7.725921 6.952803 6.577696 7.968363 7.569749 7.626805 Castillene B_RT2 INCHIKEY:SROUQLDEOKTEER-UHFFFAOYSA-N C 19H 18O 4 310.1 9.47 0.21 Decylbenzenesulfonic acid 8.233418 8.991062 8.191613 9.175111 8.347485 8.048238 8.292108 8.093081 8.262202 8.198902 8.08963 8.491375 8.5558 8.502718 8.47576 8.360006 8.444506 8.525632 8.327541 8.257871 8.457045 8.266415 8.351837 Decylbenzenesulfonic acid CASNO:140-60-3 C 16H 26O 3S 298.2 0.92 0.53 Gliricidol_RT2 8.177037 8.120691 8.970958 8.478883 8.259366 8.262707 8.66116 8.348861 8.882265 8.378705 8.624183 7.883749 8.383108 8.122384 8.435567 8.232944 8.131658 8.228962 8.150391 8.660408 8.160239 8.388539 8.177931 Gliricidol_RT2 INCHIKEY:GSFXRVSLBASDFL-UHFFFAOYSA-N C 16H 16O 7 320.1 7.68 0.05 UDP-GlcNAc 8.285931 8.220013 7.677857 7.477798 7.464749 7.486821 7.146207 6.227079 7.074172 7.151434 6.267102 5.847684 7.696647 8.34459 8.150287 8.228694 8.307054 7.566576 UDP-GlcNAc INCHIKEY:LFTYTUAZOPRMMI-NRFDBSNNSA-N C 17H 27N 3O 17P 2 607.1 10.25 0 Cluster of 3-O-beta-D-Galactopyranosyl-L-arabinose_RT2 6.852167 7.063282 6.552609 7.865958 6.832309 7.913363 6.959844 7.178803 7.28275 7.337409 7.248414 8.010459 7.543184 7.536424 7.634579 7.997179 7.761044 7.721875 7.534682 8.075164 7.511984 8.14074 8.150245 7.302263 Cluster of 3-O-beta-D-Galactopyranosyl-L-arabinose_RT2 HMDB:HMDB38854 C 11H 20O 10 312.1 10.71 0.02 3-O-beta-D-Galactopyranosyl-L-arabinose_RT2 7.856321 7.103118 5.575007 3-O-beta-D-Galactopyranosyl-L-arabinose_RT2 HMDB:HMDB38854 C 11H 20O 10 312.1 10.71 0.45 Sideroxylin_RT2 6.852167 7.063282 6.552609 7.865958 6.832309 7.551558 6.959844 7.178803 7.28275 7.337409 7.248414 8.010459 6.521308 5.897556 6.346426 7.528851 7.411133 7.464511 7.534682 8.075164 7.511984 8.14074 8.150245 7.302263 Sideroxylin_RT2 INCHIKEY:QJSQOGJCHBXLAH-UHFFFAOYSA-N C 18H 16O 5 312.1 10.57 0 Quinacridone_RT3 6.852167 7.063282 6.552609 6.207293 6.832309 7.913363 6.959844 7.178803 7.28275 7.337409 6.702257 7.490733 7.543184 7.536424 7.634579 7.997179 7.761044 7.721875 7.534682 7.58498 7.506933 7.403501 7.443596 7.302263 Quinacridone_RT3 HMDB:HMDB34058 C 20H 12N 2O 2 312.1 10.35 0.04 Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-glucoside]_RT4 8.801357 9.019244 8.757953 8.671758 9.377805 8.969863 8.141406 8.916763 8.63443 8.957643 8.958216 Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-glucoside]_RT4 HMDB:HMDB40535 C 45H 72O 17 884.5 7.94 0.01 Lys-Ile_RT2 7.67586 8.3336 8.22058 8.378243 8.393638 8.437749 8.232346 8.117541 8.320034 8.356618 8.270018 8.025374 7.724654 8.241877 8.294106 8.323465 8.591498 8.51146 8.394577 8.313563 8.27834 8.343152 8.02467 Lys-Ile_RT2 INCHIKEY:FMIIKPHLJKUXGE-UHFFFAOYSA-N C 12H 25N 3O 3 259.2 9.37 0.16 3-(2-Furanyl)-2-propenal_RT4 8.314757 8.044174 7.722143 8.237978 7.707607 7.617235 7.541514 7.700427 7.693063 7.274916 3-(2-Furanyl)-2-propenal_RT4 HMDB:HMDB32918 C 7H 6O 2 122 8.22 0 16-heptadecenoic acid 7.98315 7.780612 7.723747 7.939786 7.920139 8.097716 7.463965 7.154963 7.821731 7.609205 7.572434 7.018248 7.590554 8.047098 7.555703 7.775202 8.194716 8.070482 7.449499 7.378282 7.498357 7.425618 7.322794 7.267469 16-heptadecenoic acid INCHIKEY:KMWWFKLFHOTNEH-UHFFFAOYSA-N C 17H 32O 2 268.2 1.41 0.07 DGDG 34:9 5.354343 6.109974 7.111015 7.213118 7.49129 7.036761 7.252967 5.996427 5.127246 5.534844 5.908558 6.104351 6.876902 7.421403 7.413176 6.319914 DGDG 34:9 INCHIKEY:OAWCAYGPJOZUDT-RGACLXBXSA-N C 49H 74O 15 902.5 7.62 0 N-Acetylvaline_RT4 9.015124 8.527113 8.925482 8.639448 8.701782 8.666239 8.530738 8.442257 8.482182 8.963084 9.028197 N-Acetylvaline_RT4 HMDB:HMDB11757 C 7H 13NO 3 159.1 9.03 0.14 hydroxyisovaleroyl carnitine 7.773618 5.617194 5.436856 7.873948 6.929051 5.817217 hydroxyisovaleroyl carnitine INCHIKEY:DHRNMNHPSWBJEN-UHFFFAOYSA-N C 12H 23NO 5 261.2 8.37 0.65 Dihydromelilotoside_RT2 5.870352 7.564568 7.008771 7.208779 6.252619 7.140236 6.976388 7.585927 6.86115 6.911655 7.432181 7.017765 6.190667 6.753752 5.441829 5.933991 6.488605 Dihydromelilotoside_RT2 HMDB:HMDB38334 C 15H 20O 8 328.1 9 0.13 Cluster of Gericudranins A_RT1 7.915801 8.44279 8.298949 8.356484 8.151794 8.321104 8.702982 8.735435 8.477889 8.116961 8.668273 9.385487 7.171966 7.360005 7.471304 8.61778 8.334274 7.928714 8.82163 9.070621 8.752539 8.439351 8.313445 7.986691 Cluster of Gericudranins A_RT1 INCHIKEY:NSDIRDXLZWLHAL-UHFFFAOYSA-N C 29H 24O 9 516.1 9.19 0 Gericudranins A_RT1 7.915801 8.44279 8.298949 8.356484 8.151794 8.321104 8.702982 8.735435 8.477889 8.116961 8.668273 7.753825 7.171966 7.360005 7.471304 8.61778 8.334274 7.928714 8.82163 9.070621 8.752539 8.439351 8.313445 7.986691 Gericudranins A_RT1 INCHIKEY:NSDIRDXLZWLHAL-UHFFFAOYSA-N C 29H 24O 9 516.1 9.19 0 2'',6''-Di-O-Acetyl isovitexin_RT3 6.758327 6.89077 7.393346 7.19387 7.219263 9.385487 5.884701 6.874722 7.091837 6.94001 6.848499 8.439351 8.271025 7.986691 2'',6''-Di-O-Acetyl isovitexin_RT3 INCHIKEY:KMFYISKCEINRIB-ONWWWSHHSA-N C 25H 24O 12 516.1 9.14 0.01 2,3-Dihydroxy-2,4-cyclopentadien-1-one_RT2 8.114817 8.150482 8.317286 7.544451 7.948497 8.189128 7.93016 8.14851 7.94253 7.910317 7.506064 7.704599 7.860769 8.471697 8.046545 7.900347 8.301433 8.332556 7.468011 8.354538 8.081714 7.510555 8.087711 7.811532 2,3-Dihydroxy-2,4-cyclopentadien-1-one_RT2 HMDB:HMDB39437 C 5H 4O 3 112 11.01 0.31 GlcCer(d14:2(4E,6E)/20:0(2OH))_RT2 5.289603 6.30822 5.920579 6.76843 7.669391 5.832546 7.402262 7.249474 7.133978 7.858076 8.042165 GlcCer(d14:2(4E,6E)/20:0(2OH))_RT2 INCHIKEY:VETJZUNRYAUFJO-SAWQETFNSA-N C 40H 75NO 9 713.5 2.32 0.02 Samin_RT2 7.332929 8.659667 7.493823 7.830083 7.705696 Samin_RT2 HMDB:HMDB38926 C 13H 14O 5 250.1 7.09 0.2 Mannose 6-phosphate_RT2 8.632605 Mannose 6-phosphate_RT2 HMDB:HMDB01078 C 6H 13O 9P 260 10.66 0.34 2-Benzofurancarboxaldehyde_RT2 7.761149 7.844659 7.95847 7.817056 7.534212 7.58617 7.698197 7.819916 7.469587 7.842419 7.475977 7.654881 7.420407 2-Benzofurancarboxaldehyde_RT2 HMDB:HMDB33183 C 9H 6O 2 146 8 0.16 (1alpha,2alpha,4betaH,6alpha,8R)-p-Menthane-2,6,8,9-tetrol_RT3 7.853499 7.716226 8.068877 7.137017 8.036366 7.870013 6.082544 7.858616 8.030271 7.701736 8.021607 7.704406 8.010412 6.81038 5.88843 6.600661 5.4433 (1alpha,2alpha,4betaH,6alpha,8R)-p-Menthane-2,6,8,9-tetrol_RT3 HMDB:HMDB39053 C 10H 20O 4 204.1 8.47 0 Lycoperoside D_RT1 6.863824 7.289062 7.292996 7.123367 6.923291 Lycoperoside D_RT1 HMDB:HMDB34484 C 39H 65NO 12 739.5 1.45 0.15 15,16-EpODE_RT2 7.108962 7.093765 7.290382 6.892712 7.182341 7.420828 7.048196 6.429396 5.718645 7.240932 7.569896 7.16314 7.357673 7.545412 8.514926 6.951916 6.347916 6.555326 6.987797 15,16-EpODE_RT2 INCHIKEY:OAFZOWOHMXJGNM-DEOFSOSHSA-N C 18H 30O 4 310.2 2.56 0.02 2'-Hydroxy-3,4,5,4',6'-pentamethoxychalcone_RT1 8.665024 8.240591 7.250686 8.778394 7.93323 8.892709 8.30829 7.258558 7.923284 6.941205 2'-Hydroxy-3,4,5,4',6'-pentamethoxychalcone_RT1 INCHIKEY:BEDDITQSLNWAOP-VOTSOKGWSA-N C 20H 22O 7 374.1 1.45 0 2-Methyl-4-oxopentanedioic acid_RT8 8.7769 8.766068 8.046588 8.329566 7.847002 8.466931 9.003774 8.072632 7.947245 7.662229 2-Methyl-4-oxopentanedioic acid_RT8 HMDB:HMDB39447 C 6H 8O 5 160 10.3 0.06 9-Keto Fluprostenol isopropyl ester_RT3 6.612535 6.801871 7.294706 6.749797 7.320155 7.514888 7.333769 6.579201 7.245881 7.73604 7.521721 7.141286 6.278482 7.140166 7.631268 7.545595 7.616889 6.021935 6.696952 7.008648 7.803443 7.475766 7.045731 9-Keto Fluprostenol isopropyl ester_RT3 CASNO:1219032-18-4 C 26H 33F 3O 6 498.2 8.65 0.19 2-pentadecenoic acid 8.137952 7.918587 7.970908 8.092713 8.134096 8.477065 7.378318 6.857169 7.839557 7.760575 7.628397 6.884442 8.055799 8.407613 8.168222 8.067976 8.409301 8.357307 7.925424 7.474983 7.633291 7.515405 7.409725 7.127254 2-pentadecenoic acid INCHIKEY:HOGWBMWOBRRKCD-BUHFOSPRSA-N C 15H 28O 2 240.2 1.43 0.01 Ophiopogonin C'_RT4 8.04213 7.796139 7.9234 7.835346 7.882886 7.792664 Ophiopogonin C'_RT4 HMDB:HMDB29312 C 39H 62O 12 722.4 8.29 0.01 6-O-(4-hydroxy-2-methylene-butanoyl)-beta-D-glucopyranose_RT1 7.547039 7.826693 7.322404 8.130369 8.126527 8.235039 6-O-(4-hydroxy-2-methylene-butanoyl)-beta-D-glucopyranose_RT1 INCHIKEY:NABVFHUVYXEKSQ-NOJITZFGSA-N C 11H 18O 8 278.1 7.76 0.35 D-Glucoheptose_RT4 6.789191 6.57336 6.829402 8.710293 8.348691 7.925918 6.543871 8.087963 8.201586 D-Glucoheptose_RT4 CASNO:62475-58-5 C 7H 14O 7 210.1 12.12 0.29 Sphingofungin E_RT2 7.442637 Sphingofungin E_RT2 INCHIKEY:UKUPHONHODZPDA-RPQNWQSJSA-N C 21H 39NO 7 417.3 2.6 0.85 Rhamnazin 4'-glucoside_RT7 8.25587 8.167813 8.188507 8.186267 8.026448 8.295773 7.290637 6.987457 6.910351 6.663734 7.879315 7.634264 8.542098 8.338455 7.771326 6.20446 7.370144 7.233121 5.932327 Rhamnazin 4'-glucoside_RT7 INCHIKEY:AKZBYKZKKYYPIP-GYNWAYMCSA-N C 23H 24O 12 492.1 8.84 0.1 2-Methylbutyl 2-methylbutanoate 9.215151 9.575558 9.599454 8.954732 2-Methylbutyl 2-methylbutanoate INCHIKEY:PVYFCGRBIREQLL-UHFFFAOYSA-N C 10H 20O 2 172.1 10.64 0.61 3-(3,4-Dihydroxyphenyl)lactic acid_RT5 8.753552 8.513944 8.699338 8.856026 7.18621 7.961532 8.279559 8.944129 8.294382 8.314395 8.314326 9.092346 8.392831 8.624098 7.802611 8.687426 8.738447 8.559535 3-(3,4-Dihydroxyphenyl)lactic acid_RT5 HMDB:HMDB03503 C 9H 10O 5 198.1 6.54 0.09 3,4-Dehydro-L-proline_RT2 8.918481 9.078396 7.971741 8.793591 7.394936 6.963888 7.461074 8.379664 7.437343 7.812215 6.705551 7.25651 3,4-Dehydro-L-proline_RT2 CASNO:4043-88-3 C 5H 7NO 2 113 8.84 0.04 N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid_RT2 7.661751 7.551002 7.387055 7.924377 7.575622 8.398838 7.877665 7.84847 N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid_RT2 HMDB:HMDB31813 C 9H 10N 2O 4 210.1 9.93 0.17 Tuberonic acid glucoside 7.251655 5.97403 7.586564 7.608206 5.090615 7.584439 7.435095 7.815122 7.607805 Tuberonic acid glucoside INCHIKEY:JFDNMLUPLXZXGV-YXDAKWILSA-N C 18H 28O 9 388.2 8.1 0.09 Thymidine glycol_RT7 7.603528 7.950773 7.834616 7.756672 Thymidine glycol_RT7 HMDB:HMDB42036 C 10H 16N 2O 7 276.1 10.9 0.2 4-amino-5-hydroxymethyl-2-methylpyrimidine_RT8 7.822214 4-amino-5-hydroxymethyl-2-methylpyrimidine_RT8 INCHIKEY:VUTBELPREDJDDH-UHFFFAOYSA-N C 6H 9N 3O 139.1 12.3 0.34 N-Glycolylneuraminic acid_RT2 7.184041 7.817039 7.223971 7.629021 6.875753 6.47257 6.338247 8.078726 8.239117 8.351559 6.65569 6.947545 7.351201 7.305694 7.611226 6.992385 N-Glycolylneuraminic acid_RT2 CASNO:1113-83-3 C 11H 19NO 10 325.1 8.96 0 Pitavastatin_RT2 8.78331 8.765342 8.830609 8.466578 8.766995 8.783051 8.676498 8.442313 8.842335 8.470116 8.087326 8.384943 8.798972 9.008711 8.953729 8.713222 8.815171 8.629478 9.3804 8.870821 8.233237 6.791085 7.280873 Pitavastatin_RT2 HMDB:HMDB41991 C 25H 24FNO 4 421.2 8.23 0 Osmundalactone_RT1 7.545125 8.070325 7.995202 7.928591 8.29109 8.272831 8.097369 8.166947 7.740898 8.143281 8.201078 8.098259 7.987675 8.057445 8.273458 7.897502 7.99392 8.221728 8.209426 8.407127 8.13507 8.392241 8.211143 8.268282 Osmundalactone_RT1 HMDB:HMDB31303 C 6H 8O 3 128 1.33 0.21 D-Saccharic acid 1,4-lactone_RT3 8.704476 8.79732 8.949373 8.677478 8.426908 8.083551 8.419316 8.651694 8.410698 8.549573 8.476968 D-Saccharic acid 1,4-lactone_RT3 CASNO:389-36-6 C 6H 8O 7 192 7.45 0.41 trans,trans-Muconic acid_RT2 7.756591 7.85454 7.7796 7.916483 7.952178 7.931862 7.812404 7.7502 7.831372 7.692432 7.6926 7.782635 7.463145 7.649613 7.628201 7.734009 7.911128 7.713177 7.509501 7.551218 7.60063 7.860357 7.751057 7.819057 trans,trans-Muconic acid_RT2 CASNO:3588-17-8 C 6H 6O 4 142 10.61 0.01 Trifluoroacetic acid 5.705585 5.960165 6.319358 6.983055 6.248326 6.363086 7.708561 7.516899 6.681978 5.607519 5.944597 7.812381 8.000354 7.790107 Trifluoroacetic acid CASNO:76-05-1 C 2HF 3O 2 114 1.44 0 Methionine sulfoxide_RT1 6.928876 7.414968 6.910112 7.160185 7.549592 7.898747 7.676009 8.1372 7.348154 7.473187 7.556969 7.845329 8.213315 7.712948 7.600308 7.980937 8.188883 8.711034 8.123088 Methionine sulfoxide_RT1 CASNO:3226-65-1 C 5H 11NO 3S 165 8.68 0.23 Pentadecylic acid 8.307496 8.259987 8.186625 8.323735 8.516609 8.486866 8.006495 8.028098 8.489873 8.454177 8.66723 8.24539 8.383724 8.529391 8.377213 8.185458 8.667812 8.558582 8.238587 8.200132 8.252285 8.19027 8.25851 8.168783 Pentadecylic acid INCHIKEY:WQEPLUUGTLDZJY-UHFFFAOYSA-N C 15H 30O 2 242.2 1.43 0.26 Lauryl sulfate 8.846158 8.486444 8.442038 8.228306 8.583953 8.39971 8.518891 8.813332 8.424827 8.904396 8.631192 8.676774 8.732315 8.833746 8.432161 8.51856 8.513788 8.486262 9.143696 9.060098 8.879598 8.841761 8.529232 8.338027 Lauryl sulfate INCHIKEY:MOTZDAYCYVMXPC-UHFFFAOYSA-N C 12H 26O 4S 266.2 1.17 0.47 [8]-Paradyl acetate_RT8 9.794725 9.614847 9.810078 9.784142 [8]-Paradyl acetate_RT8 HMDB:HMDB40641 C 21H 32O 4 348.2 16.74 0.28 Phytosphingosine_RT4 9.065696 9.029388 Phytosphingosine_RT4 CASNO:554-62-1 C 18H 39NO 3 317.3 5.66 0.67 L-Iditol 7.568801 7.908741 7.754024 7.538965 7.968345 7.801282 5.509118 6.847411 6.493327 7.331549 7.526141 7.359324 7.676517 7.679914 7.735721 7.827843 7.588674 7.454483 7.421448 6.693557 6.385319 6.738986 L-Iditol HMDB:HMDB11632 C 6H 14O 6 182.1 10.39 0 Hydroxyminaline 7.550505 7.573701 7.281783 6.83617 7.157506 7.365152 7.258557 6.782895 6.81782 6.017401 6.458558 7.448578 7.521041 7.532663 7.207489 7.52743 7.46742 7.225856 7.1102 6.198789 Hydroxyminaline HMDB:HMDB34368 C 5H 5NO 3 127 8.79 0.04 12R-hydroxy-octadecanoic acid_RT1 7.450356 7.124296 6.249515 7.223895 6.852727 7.693691 6.950959 7.6821 7.771271 7.450787 7.659483 7.091162 7.443949 8.062652 7.370855 7.469118 8.487817 8.221554 7.716753 8.024949 7.715457 7.900884 7.588583 7.614189 12R-hydroxy-octadecanoic acid_RT1 INCHIKEY:ULQISTXYYBZJSJ-QGZVFWFLSA-N C 18H 36O 3 300.3 1.32 0.06 N,N-Dimethyl-L-valine 7.051134 6.922638 6.731682 7.50744 7.700955 7.505713 7.526687 7.527191 7.150423 7.092815 7.598826 7.331405 7.351035 7.805303 7.519457 N,N-Dimethyl-L-valine CASNO:2812-32-0 C 7H 15NO 2 145.1 9.27 0.16 2-Aminodipyrido[1,2-a:3',2'-d]imidazole_RT3 6.46276 6.575084 7.481253 8.870099 8.69956 8.147034 6.871224 7.181507 6.933538 6.61292 5.483932 2-Aminodipyrido[1,2-a:3',2'-d]imidazole_RT3 HMDB:HMDB29748 C 10H 8N 4 184.1 6.55 0.42 D-Sorbitol hexaacetate 6.726515 6.941999 7.191608 7.029878 6.974473 7.075749 8.128053 7.610801 7.599041 7.459858 7.525432 7.476254 7.272211 7.447484 7.348249 7.127435 7.112567 7.098444 7.789583 7.56152 7.072598 6.551985 6.553386 6.921523 D-Sorbitol hexaacetate CASNO:7208-47-1 C 18H 26O 12 434.1 8.04 0 Phthalic anhydride_RT10 10.13935 9.999502 9.868202 9.818665 9.990718 10.11259 9.916881 9.807028 9.846807 9.775936 9.860126 Phthalic anhydride_RT10 CASNO:85-44-9 C 8H 4O 3 148 21.07 0.21 GlcCer(d16:2(4E,6E)/20:0(2OH))_RT4 7.559743 6.578717 7.264899 7.893312 7.792404 7.131344 7.639028 GlcCer(d16:2(4E,6E)/20:0(2OH))_RT4 INCHIKEY:GWHVZSJNUDYHRT-RMGBSTHUSA-N C 42H 79NO 9 741.6 10.59 0.02 N-(gamma-Glutamyl)ethanolamine_RT2 8.535498 8.521963 8.398232 8.258155 8.310721 8.481215 9.84896 9.804506 8.464637 8.477648 7.968234 10.18078 10.11222 10.0744 9.953436 9.81087 N-(gamma-Glutamyl)ethanolamine_RT2 HMDB:HMDB39222 C 7H 14N 2O 4 190.1 9.39 0.36 lysoDGTS 25:3_RT3 5.713232 7.882224 5.29811 6.465514 lysoDGTS 25:3_RT3 INCHIKEY:BUXLDWGARZFLEP-YDGTZJKXNA-N C 35H 63NO 6 593.5 10.6 0.01 xi-2-Ethylheptanoic acid_RT1 9.951445 9.855809 10.06048 9.962293 9.919331 9.986986 9.737368 9.764528 9.837002 9.891418 10.01954 9.933195 9.901763 10.11057 9.844925 9.818805 9.971041 9.99264 9.310398 9.840743 9.765575 9.83207 9.687692 9.773979 xi-2-Ethylheptanoic acid_RT1 HMDB:HMDB30331 C 9H 18O 2 158.1 4.78 0.3 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_RT6 7.877926 7.539748 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_RT6 INCHIKEY:JCUIPEIMZRLNKQ-BSTKLLGTSA-N C 23H 24O 12 492.1 8.96 0.02 1beta,3beta,4beta-p-menthane-3,8-diol_RT3 9.528548 9.441419 9.607285 9.561638 9.498953 9.543913 9.252305 9.384321 9.519802 9.426764 9.479624 9.669504 9.450775 9.333364 9.530526 9.510796 9.332337 9.379805 9.303872 9.34841 9.199863 9.284818 1beta,3beta,4beta-p-menthane-3,8-diol_RT3 INCHIKEY:LMXFTMYMHGYJEI-HRDYMLBCSA-N C 10H 20O 2 172.1 22.24 0.07 2R-hydroxy-hexacosanoic acid_RT2 7.204542 7.926943 6.982761 7.617176 7.936596 7.521631 8.167406 7.620338 7.574131 7.196641 7.266453 2R-hydroxy-hexacosanoic acid_RT2 INCHIKEY:IFYDZTDBJZWEPK-RUZDIDTESA-N C 26H 52O 3 412.4 1.45 0.03 2-Acetamido-5-oxopentanoic acid_RT9 8.666791 8.841859 8.768885 7.971416 8.978523 8.824221 8.025446 7.602899 7.44049 7.490287 8.153293 7.423254 8.317124 8.650738 7.80959 8.136435 7.383848 8.07911 2-Acetamido-5-oxopentanoic acid_RT9 INCHIKEY:BCPSFKBPHHBDAI-LURJTMIESA-N C 7H 11NO 4 173.1 9.55 0.02 N-METHYL-L-GLUTAMATE_RT13 8.154558 8.332926 8.251827 7.92046 8.192282 8.102537 8.377254 N-METHYL-L-GLUTAMATE_RT13 INCHIKEY:XLBVNMSMFQMKEY-BYPYZUCNSA-N C 6H 11NO 4 161.1 10.41 0.61 5,2'-Dihydroxy-7,8,6'-trimethoxyflavone 2'-glucuronide_RT2 7.355495 7.391959 7.509611 7.633774 7.677721 7.606864 7.567418 7.425121 7.523394 7.888903 7.518328 7.373703 5.922201 5,2'-Dihydroxy-7,8,6'-trimethoxyflavone 2'-glucuronide_RT2 INCHIKEY:PQLPFYVPSLASRG-DTMFMLMCSA-N C 24H 24O 13 520.1 8.48 0 Octahydro-6-isopropyl-2(1H)-naphthalenone_RT2 8.175543 7.910232 8.022295 8.814503 8.429639 8.101851 8.411932 8.619186 Octahydro-6-isopropyl-2(1H)-naphthalenone_RT2 HMDB:HMDB36026 C 13H 22O 194.2 18.97 0 2E-Octadecenyl acetate 7.866359 7.781505 7.633522 7.54466 7.907347 7.979054 7.23858 6.988908 7.914317 7.491519 7.210975 7.652103 8.19678 7.68312 8.016594 8.442307 7.960859 7.663947 7.379018 7.616381 7.347939 7.122201 6.834963 2E-Octadecenyl acetate INCHIKEY:XHGCKQBAWYPUGL-ISLYRVAYSA-N C 20H 38O 2 310.3 1.25 0.02 Benzothiazole_RT9 9.513844 9.403066 9.484865 9.325974 9.847865 9.285474 Benzothiazole_RT9 HMDB:HMDB32930 C 7H 5NS 135 19.2 0.58 9R-HOME(10E) 8.146593 8.550571 8.542648 7.72678 7.562213 8.624082 7.925395 7.435545 8.23817 8.465532 8.229723 7.661876 9R-HOME(10E) INCHIKEY:UYTAXAWTQDKVBD-WKOYGUFESA-N C 18H 34O 3 298.3 1.44 0.62 5-O-a-L-Arabinofuranosyl-L-arabinose_RT1 8.27704 9.797318 7.999245 8.367833 8.395414 8.079322 8.005334 9.330884 7.871975 7.691632 9.463093 9.172563 7.901554 7.6437 7.727301 8.113797 7.817647 8.419312 8.736332 9.579171 9.382087 7.840152 7.875132 7.547047 5-O-a-L-Arabinofuranosyl-L-arabinose_RT1 HMDB:HMDB38880 C 10H 18O 9 282.1 9.6 0.28 (2R,3R)-3,5,7,3',5'-Pentahydroxyflavan_RT2 7.660339 8.064556 7.566709 7.518586 7.814904 7.325336 7.85696 7.521205 5.352243 7.30873 7.760937 7.745091 7.488853 7.794617 7.561949 (2R,3R)-3,5,7,3',5'-Pentahydroxyflavan_RT2 INCHIKEY:MKXNQWPXEHIMRX-UKRRQHHQSA-N C 15H 14O 6 290.1 7.24 0.58 2-O-beta-D-Glucopyranuronosyl-D-mannose_RT6 7.629689 7.728286 7.614371 7.523423 2-O-beta-D-Glucopyranuronosyl-D-mannose_RT6 HMDB:HMDB39722 C 12H 20O 12 356.1 11.27 0.26 Gly-Phe 7.456158 7.483799 7.578881 7.537844 7.764844 7.893443 6.045989 7.083255 6.305088 6.837687 6.977311 7.779631 6.465342 7.991519 8.208682 8.133248 7.188044 7.467626 7.770242 7.146433 6.624245 6.925973 Gly-Phe INCHIKEY:JBCLFWXMTIKCCB-UHFFFAOYSA-N C 11H 14N 2O 3 222.1 7.3 0 3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid_RT5 7.500255 7.643008 7.559895 8.920821 8.803129 7.659153 7.296095 7.594807 7.209863 3-(4-Hydroxy-3-methoxyphenyl)-2-methyllactic acid_RT5 HMDB:HMDB60736 C 11H 14O 5 226.1 7.18 0.02 PG(20:1(11Z)/16:0) 7.314697 6.006072 7.161409 7.758625 7.590775 7.057284 PG(20:1(11Z)/16:0) INCHIKEY:PUGMHJAVLIDYFL-QVEKJMDDSA-N C 42H 81O 10P 776.6 2.18 0.27 2'-Hydroxygenistein 7-(6''-malonylglucoside)_RT2 7.307857 7.742885 8.41242 7.219437 5.802407 7.566463 7.651406 7.780158 2'-Hydroxygenistein 7-(6''-malonylglucoside)_RT2 HMDB:HMDB39247 C 24H 22O 14 534.1 10.08 0.01 NCGC00169775-02!4-(3,4-dihydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one_RT5 5.159028 7.330637 NCGC00169775-02!4-(3,4-dihydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one_RT5 INCHIKEY:JZBHUVGJBWDUSA-RECXWPGBSA-N C 22H 22O 11 462.1 11.44 0.35 5-Methylfuran-2-carboxylic acid_RT4 9.699111 9.532977 9.627065 9.615371 9.741404 9.768143 9.004498 8.985216 9.253503 9.243887 8.950572 9.202382 9.048944 9.580733 9.341453 9.51879 9.633819 9.663988 9.109643 9.544251 9.361948 9.096848 9.05807 9.076792 5-Methylfuran-2-carboxylic acid_RT4 HMDB:HMDB59735 C 6H 6O 3 126 9.03 0 3-Methyluridine_RT1 7.15629 6.654023 6.766425 6.730482 6.955298 6.701924 7.397651 5.924981 7.74149 7.857214 7.975163 6.842474 7.636037 7.827814 7.45858 6.362224 3-Methyluridine_RT1 HMDB:HMDB04813 C 10H 14N 2O 6 258.1 8.61 0 2E,4E,6Z,8Z-Decatetraenedioic acid_RT1 8.454315 7.503164 7.73163 7.896179 8.10179 7.942492 6.304719 6.061699 6.757662 6.780766 9.114916 6.452692 7.24944 7.921803 7.43221 7.799373 7.701371 7.717371 6.841706 6.993984 6.96901 7.006422 6.567113 6.695224 2E,4E,6Z,8Z-Decatetraenedioic acid_RT1 INCHIKEY:QHYKVJVPIJCRRT-AVWWOMFMSA-N C 10H 10O 4 194.1 1.44 0.05 3-p-Coumaroylquinic acid_RT1 7.144288 5.90943 5.905971 7.884934 5.350671 7.169854 6.176177 6.896189 7.263274 6.162606 3-p-Coumaroylquinic acid_RT1 INCHIKEY:BMRSEYFENKXDIS-FASCMIHUSA-N C 16H 18O 8 338.1 1.51 0.08 D-Galactose_RT3 9.255028 9.295674 9.114313 9.517508 9.435713 9.037802 9.330004 9.450131 9.4367 9.679962 9.209593 9.710644 9.070302 8.815165 D-Galactose_RT3 HMDB:HMDB00143 C 6H 12O 6 180.1 9.23 0.23 Glutamine, butyl ester_RT4 7.562175 7.840209 7.52326 Glutamine, butyl ester_RT4 CASNO:152338-56-2 C 9H 18N 2O 3 202.1 6.15 0.05 L-Asparagine_RT8 6.831307 8.100312 5.8786 L-Asparagine_RT8 CASNO:70-47-3 C 4H 8N 2O 3 132.1 17.39 0.43 4-Acetamidobutanoate_RT3 9.815689 9.683895 4-Acetamidobutanoate_RT3 HMDB:HMDB60265 C 6H 11NO 3 145.1 10.64 0.79 Ethyl trans-p-methoxycinnamate_RT1 8.490396 8.330707 8.448931 8.438507 7.841308 8.431102 6.189159 5.621333 5.547945 8.200848 7.742435 7.645025 7.947489 7.677829 7.914745 6.130686 6.080636 6.128695 Ethyl trans-p-methoxycinnamate_RT1 HMDB:HMDB30762 C 12H 14O 3 206.1 1.46 0 N-(1-Deoxy-1-fructosyl)glycine_RT2 8.389429 8.882842 7.970166 7.877651 8.125468 8.111933 8.154147 8.223819 8.96699 8.597289 8.535189 8.030546 N-(1-Deoxy-1-fructosyl)glycine_RT2 HMDB:HMDB37848 C 8H 15NO 7 237.1 9.47 0.2 Val-Val_RT2 8.894461 7.644552 7.811186 9.102632 7.405429 9.055941 7.925309 7.49483 Val-Val_RT2 CASNO:3918-94-3 C 10H 20N 2O 3 216.1 2.55 0.26 Mono-n-octyl phthalate_RT1 9.625704 9.564478 8.047071 8.922268 8.583082 9.593687 Mono-n-octyl phthalate_RT1 CASNO:5393-19-1 C 16H 22O 4 278.2 1.13 0.62 6'-HMG SDG 7.991231 8.139313 8.183903 7.31566 8.327729 7.749107 8.888147 8.841463 8.609384 8.741116 8.686152 8.234553 9.359576 9.080302 9.134744 8.627675 8.00094 7.61937 8.672573 8.603296 8.428327 8.577216 8.464249 8.163107 6'-HMG SDG HMDB:HMDB40282 C 38H 54O 20 830.3 9.92 0 Acrylamide-acrylic acid resin_RT8 8.282841 8.544359 7.616971 8.781417 8.997544 9.107183 8.629986 8.830834 8.614758 8.839967 8.718197 Acrylamide-acrylic acid resin_RT8 HMDB:HMDB32161 C 6H 9NO 3 143.1 10.18 0.07 3Z,6Z,9Z,12Z,15Z-octadecapentaenoic acid_RT2 7.770226 7.631714 8.002018 7.716673 7.7267 7.977642 5.526161 7.873297 8.271513 7.816511 7.988626 8.236541 8.318663 7.237567 6.872075 7.050596 7.01081 3Z,6Z,9Z,12Z,15Z-octadecapentaenoic acid_RT2 INCHIKEY:LYJOUWBWJDKKEF-JLNKQSITSA-N C 18H 26O 2 274.2 2.56 0 Humulenol I_RT15 8.644918 Humulenol I_RT15 HMDB:HMDB38211 C 15H 24O 220.2 16.77 0.85 R-95913_RT1 7.5385 7.572442 6.064685 7.658517 7.438052 7.362441 5.522357 7.234306 6.949471 7.347494 7.401344 7.417878 7.542474 5.777 6.987772 7.200837 6.946184 6.429505 7.539852 7.499717 R-95913_RT1 HMDB:HMDB13930 C 18H 18FNO 2S 331.1 8.46 0.15 2-Diethylaminoethanol 7.615491 2-Diethylaminoethanol HMDB:HMDB33971 C 6H 15NO 117.1 5.88 0.34 Scutellarein 7,4'-dimethyl ether 6-glucoside_RT1 7.928787 8.061849 8.097669 8.134651 8.10816 6.856586 7.072109 7.005838 7.17853 7.223312 6.211781 7.816291 8.038716 8.020384 7.983941 8.198111 7.39188 6.896624 Scutellarein 7,4'-dimethyl ether 6-glucoside_RT1 INCHIKEY:ROLSKYQOJWBOTN-STYOUEQUSA-N C 23H 24O 11 476.1 7.37 0.31 Asn-Tyr-Lys_RT2 7.775792 7.550351 8.004937 7.803721 7.53384 7.255056 Asn-Tyr-Lys_RT2 INCHIKEY:QNNBHTFDFFFHGC-UHFFFAOYSA-N C 19H 29N 5O 6 423.2 9.37 0 1-OH-3,4,3',4'-Tetradehydrolycopene 7.653192 7.704947 7.729846 7.777471 7.80664 7.607292 7.394714 7.49318 7.388642 5.792105 7.261634 6.170686 1-OH-3,4,3',4'-Tetradehydrolycopene INCHIKEY:GDBKJKRVPJLKNL-XJEUCKQZSA-N C 40H 54O 550.4 1.46 0 Erythritol bis(carbonate)_RT1 7.760582 7.963705 7.63628 7.80165 8.277596 7.764741 7.55266 7.535912 7.171936 7.346556 7.431968 7.763181 7.765024 8.443427 7.755675 6.979598 6.955474 6.896944 7.366303 7.591759 7.353277 7.519518 7.61656 Erythritol bis(carbonate)_RT1 CASNO:24690-44-6 C 6H 6O 6 174 7.92 0.02 Hopane-29-acetate 7.523328 5.438464 6.037164 Hopane-29-acetate INCHIKEY:QSIMBUYUBYRBSU-ALPBESCQSA-N C 32H 54O 2 470.4 1.23 0.34 Benzyl beta-primeveroside_RT3 7.677153 7.726114 7.21019 7.945884 7.880564 7.608389 Benzyl beta-primeveroside_RT3 HMDB:HMDB41190 C 18H 26O 10 402.2 8.37 0.84 Kaempferol 3-(2'',4''-di-(E)-p-coumarylrhamnoside)_RT2 8.503255 8.408955 7.910279 8.571258 7.231211 8.028131 7.152217 6.535466 Kaempferol 3-(2'',4''-di-(E)-p-coumarylrhamnoside)_RT2 INCHIKEY:KMOHJUXDKSMQOG-OLHCXIDTSA-N C 39H 32O 14 724.2 12.58 0 Tricetin 3'-xyloside 7.871504 9.205762 7.280225 8.73219 7.222264 7.914158 5.605187 6.417172 6.848834 5.650466 6.809483 Tricetin 3'-xyloside INCHIKEY:MOJNAYLABXOGSJ-PPPCUHSISA-N C 20H 18O 11 434.1 9.22 0 Bevantolol_RT1 7.81479 7.680016 7.768255 7.686617 7.798129 7.914082 7.894873 7.678777 7.905408 8.210008 7.568179 6.714365 9.151641 8.193506 8.0016 8.50828 8.309748 8.464912 8.153544 8.502601 7.998028 8.399658 7.660284 7.742835 Bevantolol_RT1 HMDB:HMDB15409 C 20H 27NO 4 345.2 8.68 0.05 NCGC00385800-01!3-(6-hydroxy-7-methyloctyl)-3,6-dihydro-1H-furo[3,4-c]furan-4-one 6.989828 7.089499 8.936646 6.875552 7.334927 7.022973 6.825361 6.404085 7.484532 7.103089 5.984034 7.971035 8.744003 8.790195 8.862609 7.241361 6.673644 6.734123 7.549244 8.695139 8.630301 7.495304 7.084134 6.96736 NCGC00385800-01!3-(6-hydroxy-7-methyloctyl)-3,6-dihydro-1H-furo[3,4-c]furan-4-one INCHIKEY:XXORJGREYJVNHF-UHFFFAOYSA-N C 15H 24O 4 268.2 1.44 0.07 Ganoderiol I 6.387628 6.568196 5.380831 6.533588 5.169873 7.331502 Ganoderiol I HMDB:HMDB37778 C 31H 50O 5 502.4 1.48 0.23 Cluster of 2-O-Benzoyl-D-glucose 7.248823 6.769751 6.06374 7.221649 6.48697 7.302148 6.314528 6.054487 7.157135 5.888958 6.521959 6.201777 5.76993 5.472327 5.704156 6.820728 Cluster of 2-O-Benzoyl-D-glucose HMDB:HMDB34618 C 13H 16O 7 284.1 7.49 0 2-O-Benzoyl-D-glucose 7.248823 6.769751 6.06374 7.221649 6.48697 7.302148 6.314528 6.054487 7.157135 5.888958 6.521959 6.201777 5.76993 5.472327 5.704156 6.820728 2-O-Benzoyl-D-glucose HMDB:HMDB34618 C 13H 16O 7 284.1 7.49 0 Tyr-Cys 7.248823 6.769751 6.06374 7.221649 6.48697 7.302148 5.888958 6.521959 6.201777 5.704156 5.760623 Tyr-Cys INCHIKEY:WJKJJGXZRHDNTN-UHFFFAOYSA-N C 12H 16N 2O 4S 284.1 7.42 0 Harderoporphyrin_RT1 6.881363 6.52244 7.385518 7.070874 7.812456 6.507183 6.67331 7.736984 Harderoporphyrin_RT1 HMDB:HMDB00683 C 35H 36N 4O 6 608.3 1.46 0.02 Samin_RT3 5.347806 8.162475 8.501447 7.450187 8.541973 6.820446 4.942265 5.932119 5.754439 7.720857 8.191319 8.172009 8.236082 Samin_RT3 HMDB:HMDB38926 C 13H 14O 5 250.1 7.15 0 4-O-alpha-D-Glucopyranuronosyl-D-galactose_RT5 8.55969 8.511496 8.301984 8.330582 8.517138 8.87633 8.717973 8.722631 8.429853 4-O-alpha-D-Glucopyranuronosyl-D-galactose_RT5 HMDB:HMDB39724 C 12H 20O 12 356.1 10.79 0.01 Stearamide 8.626581 5.889881 7.994818 7.307734 7.90468 5.883401 Stearamide INCHIKEY:LYRFLYHAGKPMFH-UHFFFAOYSA-N C 18H 37NO 283.3 2.85 0.63 Margaroylglycine_RT2 8.189429 7.079804 7.355037 7.48031 7.180047 8.143895 7.798276 7.839274 8.034444 7.722173 7.951958 Margaroylglycine_RT2 HMDB:HMDB13246 C 19H 37NO 3 327.3 2.49 0.47 Piracetam_RT1 8.497366 8.876026 8.910827 8.265259 8.952614 8.849515 8.149168 8.650332 Piracetam_RT1 CASNO:7491-74-9 C 6H 10N 2O 2 142.1 1.42 0.25 N-Oleoylethanolamine_RT1 7.75423 8.050476 7.503584 7.385779 7.599604 8.073752 7.281827 6.007391 8.637165 6.495679 7.714999 8.308951 7.892443 8.021624 8.247442 8.228455 7.081645 6.982851 7.701101 7.494299 6.732053 6.055749 N-Oleoylethanolamine_RT1 CASNO:111-58-0 C 20H 39NO 2 325.3 1.41 0.01 Cluster of Met-Met_RT2 6.320436 7.183573 6.725294 5.633568 6.541679 7.132299 6.706368 6.643543 7.034069 7.272738 7.262199 7.385833 5.904806 6.084298 6.495333 6.76814 7.170668 7.316203 7.066812 6.99593 6.821052 7.302514 7.404934 7.307398 Cluster of Met-Met_RT2 INCHIKEY:ZYTPOUNUXRBYGW-UHFFFAOYSA-N C 10H 20N 2O 3S 2 280.1 8.67 0 Met-Met_RT2 6.320436 7.183573 6.725294 5.633568 6.541679 7.132299 6.706368 6.643543 7.034069 7.272738 7.262199 7.385833 5.904806 6.084298 6.495333 6.76814 7.170668 7.316203 7.066812 6.99593 6.821052 7.302514 7.404934 7.307398 Met-Met_RT2 INCHIKEY:ZYTPOUNUXRBYGW-UHFFFAOYSA-N C 10H 20N 2O 3S 2 280.1 8.67 0 N-Despyridinyl rosiglitazone_RT2 6.320436 7.183573 6.725294 5.633568 6.541679 7.132299 6.706368 6.643543 7.034069 7.272738 7.161852 7.385833 5.904806 6.063064 6.495333 6.76814 7.156085 7.316203 7.066812 6.620909 6.821052 6.987722 6.856811 7.245495 N-Despyridinyl rosiglitazone_RT2 HMDB:HMDB60842 C 13H 16N 2O 3S 280.1 8.82 0.02 Kanokoside A_RT2 5.342657 8.070814 7.313841 5.592814 Kanokoside A_RT2 HMDB:HMDB35635 C 21H 32O 12 476.2 7.33 0.6 Cluster of Citrusin E_RT2 8.283526 8.123293 8.269854 8.39951 8.215772 8.310357 7.784271 7.533629 7.990627 8.083538 7.986764 8.009954 8.147844 7.984051 7.931337 8.291827 8.203877 7.626812 7.859644 8.02137 7.964757 8.027378 8.151631 Cluster of Citrusin E_RT2 HMDB:HMDB39234 C 17H 24O 9 372.1 10.03 0 Citrusin E_RT2 7.235011 7.321552 7.244719 7.616244 7.490974 7.847501 7.784271 7.533629 7.990627 8.083538 7.986764 7.473439 8.291827 8.203877 7.626812 7.859644 7.964757 8.027378 8.151631 Citrusin E_RT2 HMDB:HMDB39234 C 17H 24O 9 372.1 10.03 0.05 3-(3,4-Dimethoxyphenyl)-7-methyl-4-phenylcoumarin_RT2 7.908147 8.06012 8.241853 8.353866 8.141635 8.151741 5.914412 5.218221 8.009954 8.04457 7.984051 7.931337 6.7302 6.603499 6.138538 8.02137 3-(3,4-Dimethoxyphenyl)-7-methyl-4-phenylcoumarin_RT2 CASNO:720675-63-8 C 24H 20O 4 372.1 9.84 0 7-Ethoxy-3-(4-methoxyphenyl)-4-phenylcoumarin_RT3 7.097421 7.254838 7.065311 7.398497 7.411484 7.796022 7.784271 7.533629 7.986968 8.082946 7.986764 7.473439 8.279744 8.192839 7.626812 7.85131 7.964757 8.027378 8.151631 7-Ethoxy-3-(4-methoxyphenyl)-4-phenylcoumarin_RT3 CASNO:263364-89-2 C 24H 20O 4 372.1 10.06 0.06 Herbacetin pentamethyl ether_RT1 8.24284 8.048679 8.226801 8.321345 8.125086 8.126953 8.009954 8.04457 7.984051 7.931337 8.02137 Herbacetin pentamethyl ether_RT1 INCHIKEY:OJHAJXCULJNLPI-UHFFFAOYSA-N C 20H 20O 7 372.1 9.68 0 Davallioside A_RT4 7.944317 8.401746 8.386116 8.072356 8.380344 8.468998 7.841375 8.21862 8.19391 7.750568 8.627988 8.24964 7.942332 8.175863 8.36897 8.704584 7.813743 8.359714 7.905441 8.612586 8.15075 8.216771 7.855955 Davallioside A_RT4 INCHIKEY:CJKRQCZVORIZCO-WQBFJRGOSA-N C 25H 29NO 12 535.2 10.94 0.52 Suberohydroxamic acid_RT5 5.275704 6.899674 6.24801 6.181035 5.640952 6.765473 6.318065 6.283906 7.177917 6.79657 6.092595 6.394574 7.02906 7.318582 Suberohydroxamic acid_RT5 CASNO:38937-66-5 C 8H 16N 2O 4 204.1 11.07 0.49 Pipemidic acid 8.130285 8.127918 7.924912 7.830044 7.992499 8.034472 8.116215 8.261207 7.900423 7.905914 8.369535 8.501486 8.018419 7.892241 7.839944 8.010856 7.852789 7.883876 7.804097 8.093492 7.851795 8.475702 8.536343 8.669668 Pipemidic acid HMDB:HMDB41989 C 14H 17N 5O 3 303.1 7.42 0 Scutellarein 7-(6''-malonylglucoside)_RT3 8.514191 8.377672 8.262231 8.512916 8.500076 7.952423 8.440769 7.548902 7.616933 7.779151 Scutellarein 7-(6''-malonylglucoside)_RT3 INCHIKEY:SSLQZEOVXSUHHA-YXMIPKSVSA-N C 24H 22O 14 534.1 10.59 0 Arg-Phe 7.401592 7.555337 7.488942 7.396775 7.708681 7.183986 7.509007 7.407282 7.558931 7.687166 7.360119 7.649221 7.221115 7.361191 7.395181 7.486849 7.321608 7.643675 7.70283 7.687854 8.047252 7.795138 7.843546 Arg-Phe INCHIKEY:PQBHGSGQZSOLIR-UHFFFAOYSA-N C 15H 23N 5O 3 321.2 9.09 0.01 Diplotropin_RT1 6.422538 6.396265 7.654127 5.747249 6.638976 6.828393 6.75042 6.880022 6.673304 7.223326 6.48698 8.117607 6.017643 6.15074 6.513885 6.639994 5.78015 6.281205 6.532723 6.722617 6.444805 6.899042 6.221892 6.611266 Diplotropin_RT1 INCHIKEY:DUBHYVXCUVFSJU-XFQXTVEOSA-N C 21H 22O 6 370.1 1.46 0.19 Pantoyllactone glucoside_RT1 8.451508 8.238821 8.903209 8.903679 8.711195 8.969838 8.495343 8.408789 8.917522 Pantoyllactone glucoside_RT1 HMDB:HMDB41269 C 12H 20O 8 292.1 7.81 0.22 Phosphocholine_RT4 8.523478 8.167725 9.370966 9.50803 9.804363 9.458522 Phosphocholine_RT4 CASNO:645-84-1 C 5H 14NO 4P 183.1 12.56 0.15 Phenylglucuronide_RT3 7.590311 7.678521 7.370581 7.052006 7.82409 7.260623 8.004754 7.905892 8.106846 8.270888 7.717986 7.81647 7.714349 7.512591 7.515787 7.457192 6.818365 7.708038 7.66149 7.665205 7.783299 7.662731 7.921303 Phenylglucuronide_RT3 HMDB:HMDB59806 C 12H 14O 7 270.1 9.99 0.07 formyl 2,6,10-trimethyl-dodecanoate_RT2 9.527057 9.44077 9.585323 9.482095 9.44334 9.536333 9.316747 9.348379 9.357093 9.477471 9.256395 9.44431 9.645532 9.398499 9.366511 9.547873 9.588993 9.431736 9.365351 9.404905 9.336591 formyl 2,6,10-trimethyl-dodecanoate_RT2 INCHIKEY:CYGVOXJONVUXQO-UHFFFAOYSA-N C 16H 32O 2 256.2 20.98 0.24 2-amino-14,16-dimethyloctadecan-3-ol_RT2 5.613882 5.705917 5.96298 5.605769 6.187838 7.760838 8.42853 7.903755 7.451686 6.83914 8.462638 8.550334 8.931103 8.34646 8.299343 2-amino-14,16-dimethyloctadecan-3-ol_RT2 INCHIKEY:PRIXJBFEYXJGPF-UHFFFAOYSA-N C 20H 43NO 313.3 4.76 0 Homocysteinesulfinic acid_RT1 7.989403 Homocysteinesulfinic acid_RT1 HMDB:HMDB06462 C 4H 9NO 4S 167 6.12 0.34 Okanin 4'-(4''-acetyl-6''-p-coumarylglucoside)_RT2 6.301901 6.602385 7.826934 6.573925 7.463563 7.373102 5.903339 7.637974 7.754039 6.639157 6.158792 7.101109 Okanin 4'-(4''-acetyl-6''-p-coumarylglucoside)_RT2 INCHIKEY:WKVRKYAYLUKIBW-GPSSJMKTSA-N C 32H 30O 14 638.2 2.62 0.01 (E)-hex-2-enedioic acid_RT6 9.90138 9.724661 9.869797 9.795044 9.925234 9.969657 8.645727 9.387049 9.82002 9.76304 (E)-hex-2-enedioic acid_RT6 INCHIKEY:HSBSUGYTMJWPAX-HNQUOIGGSA-N C 6H 8O 4 144 9.09 0 Mycolipanolic acid (C28) 6.531339 7.548954 7.075683 7.431691 5.750875 7.811442 7.725528 7.292732 5.466286 Mycolipanolic acid (C28) INCHIKEY:NUZIOOXMVHJIKP-FWEHEUNISA-N C 28H 56O 3 440.4 1.41 0.1 2-Aminomuconic acid semialdehyde_RT6 7.832142 2-Aminomuconic acid semialdehyde_RT6 HMDB:HMDB01280 C 6H 7NO 3 141 11.63 0.85 1,2-Benzenedicarboxylic acid, diheptyl ester_RT4 10.26607 10.13586 10.20067 10.28722 10.24193 10.33473 10.22674 1,2-Benzenedicarboxylic acid, diheptyl ester_RT4 CASNO:3648-21-3 C 22H 34O 4 362.2 16.37 0.13 Deltonin_RT2 6.718229 5.948218 6.829071 5.551482 6.242895 6.091112 7.564955 6.301522 6.308556 6.086749 6.240448 7.438924 6.980547 6.992054 Deltonin_RT2 HMDB:HMDB29311 C 45H 72O 17 884.5 1.51 0.04 6-hydroxy-heptanoic acid_RT3 7.560288 7.557878 7.334724 7.350087 7.588808 7.197944 6.118215 5.956252 5.564768 7.340922 7.454618 7.483975 7.767226 7.674814 7.628747 6.628423 5.380276 6.772333 6.980946 6.665344 6-hydroxy-heptanoic acid_RT3 INCHIKEY:UBIZMIFHVVCVEJ-UHFFFAOYSA-N C 7H 14O 3 146.1 8.51 0 2,4,6-Trimethoxyphenyl acetate_RT6 8.280601 8.342489 8.52142 8.417277 8.352488 8.375696 7.766991 7.466227 7.656364 7.703799 7.762166 8.232537 8.412731 7.996322 8.376778 8.357376 7.780509 7.942001 7.524927 7.531585 2,4,6-Trimethoxyphenyl acetate_RT6 HMDB:HMDB41560 C 11H 14O 5 226.1 8.21 0 N-Nitrosoproline_RT2 6.5732 7.451911 7.027627 7.592802 7.398485 7.717738 7.46001 7.486187 7.823629 7.770812 7.506404 8.120716 6.575809 7.565008 7.336763 7.936296 8.073998 7.810372 7.982456 7.210113 7.629734 8.11658 8.089225 7.976995 N-Nitrosoproline_RT2 HMDB:HMDB41946 C 5H 8N 2O 3 144.1 10.37 0.01 Octadecylamine 5.547195 6.780736 7.245871 7.62031 Octadecylamine HMDB:HMDB29586 C 18H 39N 269.3 4.99 0.13 3D,7D,11D-Phytanic acid 7.38218 7.281907 7.309508 7.267272 6.895963 7.428915 7.168722 7.574068 7.01178 7.12268 7.018468 7.187177 6.838832 7.007344 7.630913 7.323049 7.672027 7.346661 7.088007 6.786579 3D,7D,11D-Phytanic acid HMDB:HMDB00417 C 20H 40O 2 312.3 1.2 0.04 Lys-Trp(Dioxidation)_RT2 7.491674 7.442927 7.694973 6.824336 7.779433 7.914062 6.329184 7.377189 7.429785 7.27546 7.600438 7.946367 8.236047 6.610997 6.339758 Lys-Trp(Dioxidation)_RT2 INCHIKEY:WQUUACOFJXBXRA-UHFFFAOYSA-N C 17H 24N 4O 5 364.2 8.55 0 2,4,5,6-Phenanthrenetetrol 7.626677 7.745661 7.649599 7.660063 7.51981 7.07714 7.459201 6.763598 7.491824 7.129417 6.662587 7.045127 7.202288 6.994623 7.178939 7.390202 7.394031 6.757403 7.152326 7.157476 6.449642 5.796949 2,4,5,6-Phenanthrenetetrol HMDB:HMDB32866 C 14H 10O 4 242.1 9.24 0 1-Isobutanol_RT2 7.500051 8.27331 8.278079 7.902558 7.629659 7.936243 8.352839 8.432613 8.157082 7.645837 8.636246 7.829603 7.000142 8.6511 8.642473 8.104823 9.297433 8.973605 8.775503 6.469667 1-Isobutanol_RT2 HMDB:HMDB31948 C 21H 27NO 10 453.2 9.01 0 Val-Phe_RT2 7.301904 7.47117 7.528862 7.159131 7.689611 7.739386 7.460073 Val-Phe_RT2 INCHIKEY:GJNDXQBALKCYSZ-UHFFFAOYSA-N C 14H 20N 2O 3 264.1 2.56 0.59 1-Octadecenoyl-2-sn-glycero-3-phosphate_RT2 8.152991 7.76818 8.241096 7.557896 8.236939 8.307723 8.114859 7.906378 7.479376 1-Octadecenoyl-2-sn-glycero-3-phosphate_RT2 CASNO:303128-36-1 C 21H 41O 7P 436.3 7.14 0.39 MLS001148451-01!TRIMETHOPRIM LACTATE_RT1 8.892859 8.946705 8.9228 8.987597 7.692634 8.580095 7.640259 7.442825 7.748051 8.904369 8.924842 8.247625 8.946977 7.776075 7.746367 8.745407 8.922197 8.977962 7.573673 8.914038 7.551435 9.380383 7.196446 7.19477 MLS001148451-01!TRIMETHOPRIM LACTATE_RT1 INCHIKEY:IIZVTUWSIKTFKO-UHFFFAOYSA-N C 17H 24N 4O 6 380.2 1.55 0.29 CocamidoprpylBetaine_RT1 8.148376 6.250447 6.792509 6.539926 6.737399 6.556502 6.748971 6.797189 6.332089 7.30112 6.488578 7.249814 5.746243 5.68412 6.002268 6.535612 6.183515 5.842752 CocamidoprpylBetaine_RT1 INCHIKEY:MRUAUOIMASANKQ-UHFFFAOYSA-N C 19H 38N 2O 3 342.3 1.45 0 Ne,Ne dimethyllysine_RT2 7.068264 7.198775 7.133286 7.302298 7.764258 8.49175 8.102173 8.335503 8.045453 8.580962 7.111481 7.998043 7.928898 8.122712 7.516335 7.932474 7.929658 8.354012 7.824269 7.841319 8.619035 8.589244 8.150853 Ne,Ne dimethyllysine_RT2 HMDB:HMDB13287 C 8H 18N 2O 2 174.1 14.73 0 Benzeneacetic acid, 2-hydroxy-_RT5 9.003667 8.996537 9.11649 9.002838 8.994579 9.031206 8.990078 8.974328 9.052051 9.08765 8.883895 8.957418 9.10111 8.922402 8.920599 9.036227 9.164997 9.093172 9.001478 9.088539 9.101462 8.970052 9.066998 Benzeneacetic acid, 2-hydroxy-_RT5 CASNO:614-75-5 C 8H 8O 3 152 19.78 0.39 Apigenin 7-O-(6''-O-acetylglucoside)_RT2 8.794025 8.820099 5.633903 8.744908 Apigenin 7-O-(6''-O-acetylglucoside)_RT2 HMDB:HMDB37342 C 23H 22O 11 474.1 8.96 0.55 5-Oxoprolinate_RT8 8.302808 8.02768 5-Oxoprolinate_RT8 HMDB:HMDB60262 C 5H 7NO 3 129 12.79 0.01 Cluster of 3-O-Caffeoyl-4-O-methylquinic acid 8.566766 9.016888 11.20952 10.79627 10.98755 8.493906 7.336808 7.273384 7.327772 7.628551 7.820505 7.463009 8.187059 8.579756 11.22192 7.867114 7.843949 11.11041 10.89333 9.79115 10.82403 7.747599 Cluster of 3-O-Caffeoyl-4-O-methylquinic acid HMDB:HMDB39960 C 17H 20O 9 368.1 8.94 0.03 3-O-Caffeoyl-4-O-methylquinic acid 8.566766 9.016888 11.20952 10.79627 10.98755 8.493906 7.336808 7.273384 7.327772 7.628551 7.820505 7.463009 8.187059 8.579756 11.22192 7.867114 7.843949 11.11041 10.89333 9.79115 10.82403 7.747599 3-O-Caffeoyl-4-O-methylquinic acid HMDB:HMDB39960 C 17H 20O 9 368.1 8.94 0.03 Tritolyl phosphate 8.442122 8.513724 7.472204 8.605718 8.675093 8.439854 6.863005 6.031679 5.616867 7.783528 7.381906 8.143345 8.262921 7.856565 7.851657 6.208919 7.821635 7.539293 7.412193 7.134457 6.79104 Tritolyl phosphate CASNO:1330-78-5 C 21H 21O 4P 368.1 9.08 0 N-Acetyl-D-galactosaminitol_RT2 8.290033 7.759704 8.532635 8.685028 8.319474 8.556602 8.118783 8.38336 8.680493 8.032831 8.154604 9.312006 8.542753 8.766741 8.719714 8.457921 8.704954 8.42106 N-Acetyl-D-galactosaminitol_RT2 CASNO:10486-91-6 C 8H 17NO 6 223.1 9.48 0.4 2-Keto-6-aminocaproate_RT4 8.388768 9.626911 8.08173 9.566716 2-Keto-6-aminocaproate_RT4 HMDB:HMDB12151 C 6H 11NO 3 145.1 11.56 0.35 cis,trans-5'-Hydroxythalidomide_RT2 7.53999 7.057106 7.844358 6.728333 cis,trans-5'-Hydroxythalidomide_RT2 HMDB:HMDB13870 C 13H 10N 2O 5 274.1 3.15 0.47 (-)-1-Methylpropyl 1-propenyl disulfide_RT4 8.799204 8.642506 7.801791 8.82933 7.620968 8.731151 7.739 7.684771 (-)-1-Methylpropyl 1-propenyl disulfide_RT4 HMDB:HMDB34426 C 7H 14S 2 162.1 1.38 0.11 Bombykol 6.920692 7.342948 7.01202 7.233912 6.983256 7.019967 7.175827 6.592826 6.793515 6.978201 7.216401 7.172373 6.89719 6.351388 6.445128 7.025577 6.995622 6.922013 7.058165 6.362072 6.219694 6.526801 5.942374 Bombykol INCHIKEY:CIVIWCVVOFNUST-SCFJQAPRSA-N C 16H 30O 238.2 1.49 0 4-Hydroxyphenylacetic acid_RT7 7.188839 7.419196 6.967075 7.595914 4-Hydroxyphenylacetic acid_RT7 CASNO:156-38-7 C 8H 8O 3 152 23.41 0.02 (6E,8E)-4,6,8-Megastigmatriene_RT4 8.642632 (6E,8E)-4,6,8-Megastigmatriene_RT4 HMDB:HMDB35180 C 13H 20 176.2 16.06 0.34 Benzene, isothiocyanato-_RT10 9.552197 9.523236 9.560018 9.202652 9.235664 9.506989 9.618393 9.559877 9.478929 9.057093 9.115253 Benzene, isothiocyanato-_RT10 CASNO:103-72-0 C 7H 5NS 135 19.82 0.05 Malate_RT3 8.326784 8.339726 8.234452 8.193692 Malate_RT3 INCHIKEY:BJEPYKJPYRNKOW-UHFFFAOYSA-N C 4H 6O 5 134 12.85 0.07 Kaempferol 3-rhamnosyl-(1->4)-rhamnoside-7-rhamnoside 6.816173 7.227607 6.983918 6.824835 7.241514 6.600397 7.944019 8.060363 7.793947 7.897539 7.44329 8.022878 7.542327 6.883756 8.522341 7.797441 6.648414 6.075431 7.804608 7.105849 7.446984 7.627881 7.712439 8.573859 Kaempferol 3-rhamnosyl-(1->4)-rhamnoside-7-rhamnoside INCHIKEY:NLJNYZLJCNVCNR-PVZMUOHISA-N C 33H 40O 18 724.2 10.34 0.07 9-oxo-2,4,5,7-decatetraenoic acid_RT3 7.672481 7.815234 8.052739 7.365255 8.10396 7.458164 8.204999 8.489614 7.526972 8.100676 8.68189 8.58235 8.02243 7.367646 7.924399 7.541767 7.826721 8.183075 8.411406 8.771537 8.274811 8.274359 8.348888 9-oxo-2,4,5,7-decatetraenoic acid_RT3 INCHIKEY:WLUIOVBNENBQAH-KQQUZDAGSA-N C 10H 10O 3 178.1 7.42 0.3 Isoferuloyl C1-glucuronide_RT6 9.004934 8.948893 8.94255 9.528952 8.988265 8.914349 7.547217 Isoferuloyl C1-glucuronide_RT6 HMDB:HMDB41749 C 16H 18O 10 370.1 9.29 0.15 DHAP(10:0)_RT1 8.166059 7.998716 8.003714 8.266224 8.210478 8.234086 8.279739 8.430099 8.29877 8.276087 8.675698 8.562849 7.93819 7.988334 7.829259 7.895479 7.937881 8.080159 8.152224 8.286271 8.145537 8.613028 8.317966 8.583803 DHAP(10:0)_RT1 HMDB:HMDB11675 C 13H 25O 7P 324.1 7.32 0 Purines V-VIII_RT2 7.27888 7.323871 7.195273 7.224654 6.310506 7.768295 7.065143 8.103704 6.924668 6.146667 5.493053 7.663404 7.087096 7.525798 5.45544 5.699832 7.816707 7.498029 Purines V-VIII_RT2 INCHIKEY:ILNCWHYLVYLWEK-UHFFFAOYSA-N C 21H 23NO 8 417.1 9.06 0.03 Thr-Thr_RT2 7.309385 7.594584 8.202817 7.579428 7.3628 7.18951 7.479017 7.746056 7.736005 7.732458 7.418814 7.608714 7.470888 7.67822 Thr-Thr_RT2 INCHIKEY:DSGIVWSDDRDJIO-UHFFFAOYSA-N C 8H 16N 2O 5 220.1 10.1 0 5-Taurinomethyl-2-thiouridine 5.726793 7.192259 5.930408 5.584154 6.07699 7.468129 8.027213 7.419561 5-Taurinomethyl-2-thiouridine HMDB:HMDB11610 C 12H 19N 3O 8S 2 397.1 11.14 0.17 3-Methylglutaconic acid_RT7 8.953405 8.815971 9.117919 8.940666 8.257487 7.840327 8.576097 7.539412 8.78905 8.762038 8.405906 8.28893 8.089972 3-Methylglutaconic acid_RT7 HMDB:HMDB00522 C 6H 8O 4 144 9.72 0.64 Val-His 8.989577 7.722057 8.329408 7.700663 7.747133 8.456096 7.621809 6.908297 7.382953 7.406261 7.393732 7.676896 7.4238 7.88004 7.63802 9.749547 9.696046 9.828065 10.09092 8.613775 8.590843 7.43221 7.177993 7.32515 Val-His INCHIKEY:BNQVUHQWZGTIBX-UHFFFAOYSA-N C 11H 18N 4O 3 254.1 9.51 0 D-glycero-L-galacto-Octulose_RT2 8.846402 8.793679 8.023774 8.039512 8.480165 8.449028 8.18646 8.285551 8.214461 8.540918 8.276484 8.373468 8.239589 D-glycero-L-galacto-Octulose_RT2 HMDB:HMDB29954 C 8H 16O 8 240.1 10.39 0.32 Glucosan_RT16 9.311823 9.266051 9.419205 9.425258 9.496762 8.561889 8.50911 8.521541 8.912455 8.792858 9.000933 9.008686 8.360287 8.475503 Glucosan_RT16 INCHIKEY:TWNIBLMWSKIRAT-VFUOTHLCSA-N C 6H 10O 5 162.1 9.99 0 Etrogol_RT1 7.855826 7.898603 8.08857 7.730894 7.948251 7.149627 7.92725 7.719246 7.962519 7.583215 7.823272 8.353525 Etrogol_RT1 HMDB:HMDB39101 C 13H 18O 2 206.1 1.42 0.01 1-O-(4-hydroxy-2-methylene-butanoyl)-beta-D-glucopyranose_RT3 8.229289 8.23329 8.668402 7.906765 8.475889 8.201506 8.366466 8.093859 7.96701 8.224544 8.28804 8.126495 8.662157 8.068694 1-O-(4-hydroxy-2-methylene-butanoyl)-beta-D-glucopyranose_RT3 INCHIKEY:SQRUWMQAWMLKPR-RUHQBUNJSA-N C 11H 18O 8 278.1 8.28 0.13 Phthalic anhydride_RT14 8.236527 8.593347 Phthalic anhydride_RT14 CASNO:85-44-9 C 8H 4O 3 148 28.02 0.4 PC(O-5:0/0:0)[R]_RT1 8.487689 9.180861 9.114178 9.163883 8.991224 9.096626 8.488316 8.221277 8.659103 8.831572 8.749325 9.076207 8.837833 9.156741 8.797024 8.881428 9.277257 9.329849 8.730901 8.793019 8.739856 8.834606 8.379312 8.692046 PC(O-5:0/0:0)[R]_RT1 INCHIKEY:FBCWZRYNKHOPFU-CYBMUJFWSA-N C 13H 30NO 6P 327.2 1.38 0.07 Cluster of Methionine sulfoxide_RT3 9.38184 9.286481 9.142805 9.356053 9.41457 9.414503 8.889578 8.644838 8.847796 8.664914 8.780943 8.358072 8.481984 9.04 8.882291 9.663008 9.160139 9.338421 9.412235 8.778729 8.469198 7.72049 8.583559 8.616054 Cluster of Methionine sulfoxide_RT3 CASNO:3226-65-1 C 5H 11NO 3S 165 9.53 0.01 Methionine sulfoxide_RT3 9.38184 9.27325 8.948489 9.340184 9.407811 9.406658 8.874936 8.624138 8.830308 8.651898 8.765802 8.346636 8.464011 9.032124 8.866231 9.649055 9.148088 9.319748 9.397676 8.76862 8.463018 8.566043 8.602736 Methionine sulfoxide_RT3 CASNO:3226-65-1 C 5H 11NO 3S 165 9.53 0.01 Methionine sulfoxide_RT2 7.763693 8.699987 7.910915 7.603278 7.667402 7.410087 7.312727 7.444041 7.135094 7.315745 6.77287 7.08987 7.294616 7.442237 8.162934 7.597346 7.962539 7.930353 7.14065 6.61929 7.72049 7.180476 7.096036 Methionine sulfoxide_RT2 CASNO:3226-65-1 C 5H 11NO 3S 165 9.51 0.78 4-Pyridoxolactone_RT2 9.38184 9.286481 8.964346 9.356053 9.41457 9.414503 8.889578 8.644838 8.847796 8.664914 8.780943 8.358072 8.481984 9.04 8.882291 9.663008 9.160139 9.338421 9.412235 8.778729 8.469198 7.72049 8.583559 8.616054 4-Pyridoxolactone_RT2 HMDB:HMDB03454 C 8H 7NO 3 165 9.54 0.01 Leu-Pro_RT4 6.952717 8.224477 Leu-Pro_RT4 INCHIKEY:VTJUNIYRYIAIHF-UHFFFAOYSA-N C 11H 20N 2O 3 228.1 5.76 0.87 Pentylbenzene_RT2 6.825602 7.224286 6.610702 6.900282 7.520588 7.208986 7.438564 Pentylbenzene_RT2 HMDB:HMDB59834 C 11H 16 148.1 2.55 0.22 Bis-N-butyl phthalate_RT1 7.580173 7.312346 7.475716 Bis-N-butyl phthalate_RT1 HMDB:HMDB31949 C 22H 29NO 10 467.2 8.39 0.71 Cluster of "MLS001160398-01!(2R)-2-[[(2S)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-4-methylsulfanylbutanoyl]amino]-2-phenylacetic acid"_RT2 7.549891 7.469003 9.180149 7.501359 8.798498 7.311072 7.458801 7.427102 9.707397 7.451348 7.290652 7.961656 8.281821 8.009264 8.13615 6.794653 6.265518 6.239207 Cluster of "MLS001160398-01!(2R)-2-[[(2S)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-4-methylsulfanylbutanoyl]amino]-2-phenylacetic acid"_RT2 INCHIKEY:VNEKXOPNBTZWCO-PKOBYXMFSA-N C 23H 25N 5O 4S 467.2 9.61 0.34 MLS001160398-01!(2R)-2-[[(2S)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-4-methylsulfanylbutanoyl]amino]-2-phenylacetic acid_RT2 9.169839 8.798498 6.937542 9.707397 7.451348 7.290652 6.896954 8.281821 8.009264 8.13615 6.265518 6.239207 MLS001160398-01!(2R)-2-[[(2S)-2-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonylamino)-4-methylsulfanylbutanoyl]amino]-2-phenylacetic acid_RT2 INCHIKEY:VNEKXOPNBTZWCO-PKOBYXMFSA-N C 23H 25N 5O 4S 467.2 9.61 0.85 N-Desmethylrosuvastatin_RT3 7.549891 7.469003 7.55048 7.501359 7.311072 7.458801 7.427102 7.451348 7.290652 7.922526 8.281821 8.009264 8.13615 6.794653 6.265518 N-Desmethylrosuvastatin_RT3 HMDB:HMDB60942 C 21H 26FN 3O 6S 467.2 9.5 0.08 MLS001141240-01!(2R)-3-benzylsulfanyl-2-[[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]propanoic acid_RT3 7.549891 7.469003 7.55048 7.501359 7.311072 7.303203 7.427102 7.922526 6.794653 MLS001141240-01!(2R)-3-benzylsulfanyl-2-[[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]propanoic acid_RT3 INCHIKEY:RRJVISVLULBUJE-FQEVSTJZSA-N C 25H 25NO 6S 467.1 9.46 0.14 Caffeic acid 4-sulfate_RT4 7.47628 7.653629 6.091447 Caffeic acid 4-sulfate_RT4 HMDB:HMDB41708 C 9H 8O 7S 260 14.31 0.01 N2-Fructopyranosylarginine_RT1 8.281356 8.228307 8.160475 8.145247 8.644925 8.714047 8.22922 7.942315 8.086216 7.909437 8.018418 8.787616 7.690661 8.979057 8.564934 8.18854 8.107589 8.582781 8.395998 8.322883 8.372662 8.073746 7.939412 N2-Fructopyranosylarginine_RT1 HMDB:HMDB41541 C 12H 24N 4O 7 336.2 11.41 0.12 Deoxyloganic acid_RT1 5.263304 7.439945 6.282581 7.432656 7.349063 6.568968 5.825324 6.976928 7.236058 7.539979 7.367739 6.302812 6.723607 6.688848 Deoxyloganic acid_RT1 HMDB:HMDB37028 C 16H 24O 9 360.1 2.65 0.56 2-Amino-3,8-dimethylimidazo[4,5-f ]quinoxaline_RT1 7.749859 7.918848 7.789892 7.742676 7.712913 5.914667 7.498469 5.813772 7.833762 6.587398 7.661062 7.626637 7.602582 7.289857 7.6629 5.399365 7.293864 2-Amino-3,8-dimethylimidazo[4,5-f ]quinoxaline_RT1 CASNO:77500-04-0 C 11H 11N 5 213.1 3.72 0.27 (2E)-hexenedioylcarnitine 6.468235 7.266847 7.016384 6.947211 6.636315 7.900876 7.812152 6.781408 6.256382 7.410131 7.454027 7.378848 7.004654 7.182354 (2E)-hexenedioylcarnitine INCHIKEY:XBOISISLTCYSPV-FNORWQNLSA-N C 13H 21NO 6 287.1 2.67 0.84 N-Acetylputrescine_RT2 8.052094 7.955384 6.468191 8.724404 8.632106 8.977691 6.400413 N-Acetylputrescine_RT2 CASNO:5699-41-2 C 6H 14N 2O 130.1 11.36 0.09 3-Hydroxydodecanedioic acid 8.529226 8.364367 8.788854 8.085252 8.661053 8.52792 7.819323 6.730206 7.527548 6.853767 7.615073 8.511488 8.746349 8.3719 8.659826 8.582504 8.635632 7.607094 7.864643 7.472379 7.763964 7.231504 7.051 3-Hydroxydodecanedioic acid HMDB:HMDB00413 C 12H 22O 5 246.1 8.52 0 Myrcene 8.700978 8.709002 8.726742 8.822845 8.599084 8.625079 7.872204 7.341486 8.006504 7.902542 7.951527 8.638476 8.651068 8.765738 8.63403 8.278994 8.370565 8.20752 8.226939 8.222037 8.0532 7.956005 5.527283 7.592207 Myrcene INCHIKEY:UAHWPYUMFXYFJY-UHFFFAOYSA-N C 10H 16 136.1 18.86 0 Phosphatidylethanolamine 20:0-18:2 7.135807 7.130833 6.879041 6.99769 7.24637 7.624712 7.335496 7.180707 7.230432 6.725283 7.306196 8.056536 7.884366 7.402855 7.034586 6.317216 6.516304 Phosphatidylethanolamine 20:0-18:2 INCHIKEY:VWYTUCQACXRPSI-QIPJBBGZSA-N C 43H 82NO 8P 771.6 1.44 0.06 Ser-Lys 7.469161 7.325293 6.8909 6.801947 7.139344 7.29144 6.382977 8.248101 8.224684 7.518839 Ser-Lys INCHIKEY:SBMNPABNWKXNBJ-UHFFFAOYSA-N C 9H 19N 3O 4 233.1 10.72 0.46 4,2'-Dihydroxy-3,4',6'-trimethoxychalcone_RT2 8.452205 8.411823 8.362509 8.120339 8.340747 8.3405 7.685483 6.735572 7.714066 5.670345 6.686857 5.382874 7.544776 7.729419 8.200184 8.011573 8.08701 7.814213 7.222786 7.536256 6.980213 4,2'-Dihydroxy-3,4',6'-trimethoxychalcone_RT2 CASNO:1013916-01-2 C 18H 18O 6 330.1 9.06 0 Cluster of Gravacridonetriol_RT1 5.831291 8.665327 8.310699 8.604528 8.523045 8.217843 8.17312 7.494113 7.063557 7.564688 6.735201 8.5544 7.610972 8.235481 7.824955 7.708588 8.002625 7.901447 7.94817 Cluster of Gravacridonetriol_RT1 HMDB:HMDB29330 C 19H 19NO 6 357.1 9.64 0.27 Gravacridonetriol_RT1 5.831291 8.665327 8.310699 8.604528 8.523045 8.217843 8.17312 7.494113 7.063557 7.564688 6.735201 8.5544 7.610972 8.235481 7.824955 7.708588 8.002625 7.901447 7.94817 Gravacridonetriol_RT1 HMDB:HMDB29330 C 19H 19NO 6 357.1 9.64 0.27 Haloperidol 1,2,3,6-tetrahydropyridine_RT1 8.665327 8.31009 8.604528 8.523045 8.108513 8.056322 8.5544 8.235481 8.002625 7.901447 7.945165 Haloperidol 1,2,3,6-tetrahydropyridine_RT1 HMDB:HMDB60905 C 21H 21ClFNO 357.1 9.79 0.09 Cyclodopa glucoside 7.565279 7.545676 7.494113 7.063557 7.29301 6.735201 7.610972 7.824955 7.708588 Cyclodopa glucoside HMDB:HMDB29833 C 15H 19NO 9 357.1 9.48 0.07 Secologanin_RT2 7.230393 5.351933 8.186204 8.374519 7.246552 5.47676 6.89444 7.264977 7.8008 Secologanin_RT2 INCHIKEY:CSKKDSFETGLMSB-NRZPKYKESA-N C 17H 24O 10 388.1 4.72 0.61 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone_RT4 8.089128 8.207796 7.986115 7.788531 7.734808 7.75837 7.590887 7.955672 7.724431 7.93777 7.257255 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone_RT4 HMDB:HMDB29185 C 11H 12O 4 208.1 8.24 0 Maltol propionate_RT1 9.089788 7.25459 7.29942 7.81698 7.535481 9.201294 7.48215 7.385978 7.600125 7.364629 7.467542 7.427494 7.608693 7.951236 7.226302 7.383587 7.696096 7.734018 7.62232 9.09494 7.361866 7.933682 7.400765 7.857529 Maltol propionate_RT1 HMDB:HMDB37274 C 9H 10O 4 182.1 1.44 0.76 16-Dehydroepicalcitriol_RT5 7.872037 7.404591 7.866296 7.897232 7.737045 16-Dehydroepicalcitriol_RT5 INCHIKEY:NATTYVAFGUNUKP-FUXKBGLRSA-N C 27H 42O 3 414.3 8.3 0.22 Falimint_RT4 7.353881 7.309639 7.267408 7.520271 7.762558 7.626458 7.268601 9.88929 7.467921 7.666969 7.34346 7.482183 7.585909 8.152852 7.234463 7.68273 8.076416 7.772655 7.678917 7.649048 8.572775 8.840899 7.491388 7.268657 Falimint_RT4 HMDB:HMDB40988 C 11H 14N 2O 4 238.1 9 0.67 Trp-Asp-Lys_RT1 6.522432 6.987656 7.550445 6.148743 7.185935 7.324054 7.302117 7.665836 5.956558 6.57875 7.129834 Trp-Asp-Lys_RT1 INCHIKEY:HJTYJQVRIQXMHM-UHFFFAOYSA-N C 21H 29N 5O 6 447.2 8.09 0.01 2-hydroxy behenic 6.50999 5.608628 5.410148 7.130095 7.284379 7.136129 7.46276 7.915467 7.647038 7.190525 7.451089 6.376298 7.234312 7.891534 7.695374 7.919555 7.565667 7.505664 6.820577 5.738081 2-hydroxy behenic INCHIKEY:RPGJJWLCCOPDAZ-UHFFFAOYSA-N C 22H 44O 3 356.3 1.12 0.02 Isocyperol_RT9 7.799617 8.250085 9.356812 Isocyperol_RT9 HMDB:HMDB35718 C 15H 24O 220.2 10.43 0.6 13-cis-Retinal 5.752034 5.830004 5.06433 5.995728 7.755085 5.948089 5.573841 6.199414 6.20474 5.813006 5.848462 6.544329 7.440403 7.096144 6.179923 6.250142 13-cis-Retinal HMDB:HMDB06220 C 20H 28O 284.2 1.45 0.69 MLS001148667-01!PHENYLTOLOXAMINE CITRATE_RT2 7.494723 7.333952 7.412623 7.48397 7.653642 7.774155 8.121042 7.785144 7.393331 8.039498 7.75332 7.761 7.750233 MLS001148667-01!PHENYLTOLOXAMINE CITRATE_RT2 INCHIKEY:ZZYHCCDMBJTROG-UHFFFAOYSA-N C 23H 29NO 8 447.2 9.53 0.5 Monomethyl phthalate_RT3 8.734935 8.964214 9.246673 9.36706 9.853798 8.929074 8.590466 9.292757 8.318138 8.538538 9.26161 Monomethyl phthalate_RT3 HMDB:HMDB02130 C 9H 8O 4 180 9.56 0.46 N-oleoyl threonine_RT2 7.318881 N-oleoyl threonine_RT2 INCHIKEY:NEMXEZCVUJCXDQ-PCXBEVNGSA-N C 22H 41NO 4 383.3 2.52 0.34 Zerumbone oxide_RT1 7.384498 7.348201 7.251046 7.795679 7.777723 7.956233 6.740953 7.960981 8.127386 7.133158 8.164188 8.124866 7.284029 8.186913 7.083544 7.835144 7.453168 7.582273 8.06038 8.055075 7.661527 8.091854 8.243344 8.131225 Zerumbone oxide_RT1 HMDB:HMDB36466 C 15H 22O 2 234.2 1.43 0.33 11alpha-ethyl-1alpha,25-dihydroxyvitamin D3 / 11alpha-ethyl-1alpha,25-dihydroxycholecalciferol_RT1 7.018086 5.534902 7.052117 7.181141 7.053649 6.857689 7.810474 8.02515 6.846188 7.017141 6.508821 5.805751 11alpha-ethyl-1alpha,25-dihydroxyvitamin D3 / 11alpha-ethyl-1alpha,25-dihydroxycholecalciferol_RT1 INCHIKEY:BNJQRWCYMKFGNS-AOFGDPGASA-N C 29H 48O 3 444.4 1.21 0.03 (2S,3S)-2-Methylcitric acid_RT5 7.777452 7.868417 7.709523 7.399909 8.154251 (2S,3S)-2-Methylcitric acid_RT5 INCHIKEY:YNOXCRMFGMSKIJ-NFNCENRGSA-N C 7H 10O 7 206 10.8 0.4 Cymorcin diglucoside 7.46758 7.76396 7.883807 7.913035 7.887799 7.943779 6.356756 6.095108 6.948664 6.134981 7.333024 7.596189 7.61218 7.109308 7.535911 7.247363 7.727484 6.63594 6.196767 6.768531 6.381706 6.599955 Cymorcin diglucoside HMDB:HMDB39386 C 22H 34O 12 490.2 7.15 0 Luteolin 7-(2''-glucosyllactate)_RT1 5.71589 5.77857 6.704404 7.256185 6.655567 6.699759 Luteolin 7-(2''-glucosyllactate)_RT1 INCHIKEY:UAMQTTPOILAAME-VLQSNFJTSA-N C 24H 24O 13 520.1 6.95 0.05 1alpha,25-dihydroxy-16,17-didehydrovitamin D3 / 1alpha,25-dihydroxy-16,17-didehydrocholecalciferol_RT3 8.044561 1alpha,25-dihydroxy-16,17-didehydrovitamin D3 / 1alpha,25-dihydroxy-16,17-didehydrocholecalciferol_RT3 INCHIKEY:NATTYVAFGUNUKP-RQJQXFIZSA-N C 27H 42O 3 414.3 6.41 0.34 Phosphatidylcholine lyso 15:0_RT1 5.925592 6.236036 5.731197 5.967199 8.064502 8.153852 8.040208 7.759122 7.850966 6.133356 5.777209 7.5251 8.241829 6.291834 8.214572 8.12632 Phosphatidylcholine lyso 15:0_RT1 INCHIKEY:AGHWJZIEMKQLQP-UHFFFAOYSA-N C 23H 48NO 7P 481.3 1.53 0.06 Cluster of Prunin 3'',6''-di-p-coumarate_RT2 7.399679 7.237471 8.107146 7.43084 7.260321 7.806662 Cluster of Prunin 3'',6''-di-p-coumarate_RT2 INCHIKEY:YHSNRKOEKHUGSK-VFHDUFKDSA-N C 39H 34O 14 726.2 11.71 0 Prunin 3'',6''-di-p-coumarate_RT2 7.399679 7.237471 8.107146 7.43084 7.260321 7.806662 Prunin 3'',6''-di-p-coumarate_RT2 INCHIKEY:YHSNRKOEKHUGSK-VFHDUFKDSA-N C 39H 34O 14 726.2 11.71 0 Camelliaside B_RT2 8.015104 7.197835 7.749182 Camelliaside B_RT2 HMDB:HMDB38767 C 32H 38O 19 726.2 11.7 0.23 3alpha,12alpha-Dihydroxy-5beta-chol-9(11)-en-24-oic Acid_RT2 8.245877 8.28194 8.183283 8.235936 8.438514 8.082178 8.298289 8.411175 8.559664 9.668627 8.061564 8.015596 3alpha,12alpha-Dihydroxy-5beta-chol-9(11)-en-24-oic Acid_RT2 INCHIKEY:XAGTZUQUSSNQAI-TYQXEKSRSA-N C 24H 38O 4 390.3 1.37 0.01 NCGC00180738-02!(E)-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid_RT3 8.62089 8.557888 8.799906 8.37556 8.849365 8.511835 5.813415 7.934003 8.210091 8.296415 8.010308 7.703899 7.530688 5.803621 NCGC00180738-02!(E)-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid_RT3 INCHIKEY:GVRIYIMNJGULCZ-ZMKUSUEASA-N C 15H 18O 8 326.1 9.3 0 3'-O-Methyladenosine_RT1 7.489823 7.922404 7.816575 7.749607 7.562217 7.893788 7.05545 7.001406 6.981572 7.1793 6.175611 7.866308 7.891172 7.101793 7.605045 8.630713 8.529068 7.567596 7.56318 7.761856 7.922259 6.982056 7.434878 3'-O-Methyladenosine_RT1 HMDB:HMDB06023 C 11H 15N 5O 4 281.1 2.64 0 Leu-Asp-Lys_RT2 6.291347 6.159794 7.153267 6.453595 6.240029 6.490061 6.745836 6.5489 6.490276 5.838308 6.928641 7.280448 8.832921 7.309575 8.879078 6.976534 7.355956 7.142504 7.059375 7.19049 7.315978 Leu-Asp-Lys_RT2 INCHIKEY:MYGQXVYRZMKRDB-UHFFFAOYSA-N C 16H 30N 4O 6 374.2 9.82 0 Phenylethyl primeveroside_RT3 7.903399 8.018975 8.367085 8.364263 8.420831 8.432642 7.329468 6.800541 6.816751 7.340346 8.058986 8.52478 7.56223 8.04789 8.135927 8.39248 7.65685 7.092214 5.302727 5.688684 6.990047 Phenylethyl primeveroside_RT3 HMDB:HMDB41274 C 19H 28O 10 416.2 7.71 0.01 5,3',4'-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide_RT3 8.650417 8.802829 8.616717 8.758104 8.677806 9.03096 8.328437 8.794186 8.095055 8.300244 7.497352 8.492388 8.749064 8.582314 8.808311 8.354415 8.182864 7.780077 8.69556 8.49439 6.99646 7.801163 7.808353 5,3',4'-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide_RT3 INCHIKEY:CHIQYVBCRPLTQS-IBIMWZLVSA-N C 23H 20O 14 520.1 9.59 0.09 Phthalic anhydride_RT8 9.887316 Phthalic anhydride_RT8 CASNO:85-44-9 C 8H 4O 3 148 11.49 0.34 Acacetin 7-Rhamnosyl-(1->6)[2''-acetylglucosyl-(1->2)glucoside] 7.82716 7.955479 7.968667 7.732718 8.036834 7.872548 5.56213 6.850166 7.133038 6.895802 7.209923 7.139589 6.862771 6.919748 Acacetin 7-Rhamnosyl-(1->6)[2''-acetylglucosyl-(1->2)glucoside] INCHIKEY:CQFQVWGFHLOJEI-RKQYCQLSSA-N C 36H 44O 20 796.2 10.29 0 10-hydroxy-8Z-Decene-4,6-diynoic acid_RT4 7.732705 7.80083 7.778603 7.753071 7.986473 7.901522 7.822342 7.575428 7.865372 7.562541 8.144449 7.732994 7.346632 7.805188 7.498927 7.238724 7.754433 7.456196 7.435342 7.510825 10-hydroxy-8Z-Decene-4,6-diynoic acid_RT4 INCHIKEY:JIPUTTVWDAXSEZ-ALCCZGGFSA-N C 10H 10O 3 178.1 8.45 0.07 NCGC00385631-01!6-[2,3-dihydroxy-3-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-7-methoxychromen-2-one_RT2 5.919252 5.629328 6.573062 6.815984 7.206239 6.553759 7.399346 7.420624 10.62712 7.441364 8.020824 7.3835 7.687057 10.26596 10.40798 10.53628 10.09924 7.444078 7.354824 10.29146 10.29078 7.152168 NCGC00385631-01!6-[2,3-dihydroxy-3-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-7-methoxychromen-2-one_RT2 INCHIKEY:ABOPTWOWDLNBOE-OEFNFJSWSA-N C 21H 28O 11 456.2 10.22 0.01 Val-Ile-Lys 7.368466 6.881998 7.035238 7.415606 7.448823 7.541676 6.254722 6.667206 7.393294 7.344224 7.073412 7.910544 7.695241 7.770331 Val-Ile-Lys INCHIKEY:SDUBQHUJJWQTEU-UHFFFAOYSA-N C 17H 34N 4O 4 358.3 8.42 0 3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide_RT4 8.716805 8.185061 8.153663 8.320184 8.344318 8.24984 8.679816 8.636102 8.718057 8.968733 8.3897 8.712301 8.728167 8.416625 8.570949 8.460425 8.497605 8.748647 8.530478 8.464019 8.666473 8.36556 3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide_RT4 HMDB:HMDB39948 C 8H 16N 2O 4 204.1 9.71 0.41 Quercetin 5,3'-dimethyl ether_RT8 7.158771 6.933086 7.96236 7.723726 7.927439 7.983231 6.616101 6.614628 6.98518 6.650778 6.410189 6.366468 Quercetin 5,3'-dimethyl ether_RT8 INCHIKEY:NKJWZTPASPJYBA-UHFFFAOYSA-N C 17H 14O 7 330.1 9.88 0 Caffeic acid 3-sulfate_RT1 8.822243 7.873298 7.46583 8.650824 8.9344 7.821594 8.593739 7.460632 8.884958 8.905098 9.439466 8.408757 8.529102 8.722586 8.826905 8.09658 7.871061 Caffeic acid 3-sulfate_RT1 HMDB:HMDB41706 C 9H 8O 7S 260 10.18 0.25 5,6,8-Trihydroxy-7,4'-dimethoxyflavone_RT10 7.283895 5,6,8-Trihydroxy-7,4'-dimethoxyflavone_RT10 INCHIKEY:ADYFNEZQEKBCJL-UHFFFAOYSA-N C 17H 14O 7 330.1 11.46 0.34 2-Pyrocatechuic acid_RT5 8.296909 8.079741 7.290375 7.908319 8.444319 7.617915 8.918374 7.042077 8.657427 2-Pyrocatechuic acid_RT5 HMDB:HMDB00397 C 7H 6O 4 154 9.66 0.42 2',3,5-Trihydroxy-5',7-dimethoxyflavanone_RT1 7.273805 7.530158 7.140802 8.172185 6.986207 7.991384 7.161682 7.19281 5.283464 7.857868 8.074911 8.307154 8.261848 7.341954 7.872373 5.463742 7.795161 7.525426 2',3,5-Trihydroxy-5',7-dimethoxyflavanone_RT1 HMDB:HMDB40482 C 17H 16O 7 332.1 8.72 0.06 D-Altrose_RT9 8.217875 8.045381 7.637897 7.810388 8.474854 7.889102 7.993421 7.865396 8.413212 D-Altrose_RT9 CASNO:1990-29-0 C 6H 12O 6 180.1 13.23 0.66 (+)-Echinoisoflavanone_RT2 8.264167 8.282154 7.877725 7.857331 (+)-Echinoisoflavanone_RT2 INCHIKEY:BNNYBQXTFXFCME-UHFFFAOYSA-N C 22H 24O 7 400.2 4.1 0.63 3.alpha.-Mannobiose_RT6 8.297016 9.398041 8.926507 8.701094 3.alpha.-Mannobiose_RT6 CASNO:23745-85-9 C 12H 22O 11 342.1 12.83 0.65 Ascorbigen_RT2 8.254128 8.286674 7.986231 8.555107 8.235346 8.152176 8.193892 7.700973 8.237757 7.855666 7.375991 7.613503 8.590626 8.30478 8.307041 7.740631 7.775205 7.760128 8.16293 8.169117 7.707706 5.977163 Ascorbigen_RT2 HMDB:HMDB29839 C 15H 15NO 6 305.1 8.27 0 Eriodictyol 5,3'-di-O-glucoside_RT2 7.530843 7.646509 6.398539 6.328674 Eriodictyol 5,3'-di-O-glucoside_RT2 INCHIKEY:HKQQKSZMCFFSJH-VCHUQILVSA-N C 27H 32O 16 612.2 9.5 0.52 3-Isopropylmalate_RT6 8.30584 8.197402 7.991049 7.948478 8.556023 8.491045 8.438075 8.287845 8.58798 8.650734 3-Isopropylmalate_RT6 HMDB:HMDB12156 C 7H 12O 5 176.1 9.8 0.04 Kaempferol 3-(3''-p-coumaryl-6''-ferulylglucoside)_RT2 7.378646 7.411569 7.592412 7.134573 6.943649 Kaempferol 3-(3''-p-coumaryl-6''-ferulylglucoside)_RT2 INCHIKEY:XPIXCPCSKJDZLU-OQGVSLQOSA-N C 40H 34O 16 770.2 12.72 0 10-hydroxy-8E-decenoic acid_RT2 7.398788 7.268103 7.607163 6.239408 7.646814 7.427304 7.350472 7.582907 7.130132 7.563423 7.279469 7.524982 10-hydroxy-8E-decenoic acid_RT2 INCHIKEY:RCXJFGCVOBRFEH-FNORWQNLSA-N C 10H 18O 3 186.1 8.43 0 alpha-santalol_RT22 9.049067 9.271065 9.033829 alpha-santalol_RT22 INCHIKEY:PDEQKAVEYSOLJX-BKKZDLJQSA-N C 15H 24O 220.2 26.84 0.85 Disperse Red 17_RT1 6.563746 6.507431 7.067822 7.448617 7.487216 6.882008 5.897173 Disperse Red 17_RT1 CASNO:3179-89-3 C 17H 20N 4O 4 344.1 7.09 0.01 O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-1,5-anhydro-2-deoxy-D-arabino-Hex-1-enitol_RT1 7.056531 5.756983 6.569344 7.020914 6.633919 6.363162 6.250057 6.826241 7.35221 6.976814 7.807857 6.17491 4.916955 6.522069 7.173445 7.623246 7.565203 6.2438 5.857658 7.195607 O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-1,5-anhydro-2-deoxy-D-arabino-Hex-1-enitol_RT1 HMDB:HMDB02235 C 20H 33NO 14 511.2 8.76 0.56 2-amino-14,16-dimethyloctadecan-3-ol_RT1 6.415529 6.796288 7.516935 2-amino-14,16-dimethyloctadecan-3-ol_RT1 INCHIKEY:PRIXJBFEYXJGPF-UHFFFAOYSA-N C 20H 43NO 313.3 1.5 0.32 Dalpalatin_RT2 5.373451 7.454589 9.301543 8.702339 8.535154 9.171818 8.883858 8.141586 8.120706 7.343844 6.809462 8.07875 8.302698 8.346151 7.443629 8.120161 Dalpalatin_RT2 INCHIKEY:ZQPQGJMTUGTCFU-UHFFFAOYSA-N C 18H 14O 8 358.1 11.47 0.01 7,8-Epoxybasm-4-en-6-one 6.613952 6.668651 6.51035 6.251242 6.124264 6.399559 6.532705 8.779449 6.164391 6.467413 6.146306 6.729315 6.859264 6.192665 6.334066 5.755693 5.333408 6.274513 6.388743 7.895211 7.088656 6.740021 6.799662 7,8-Epoxybasm-4-en-6-one INCHIKEY:XSTDCUOYLNXBIN-PSBVTDFSSA-N C 20H 30O 2 302.2 1.44 0.81 Physcion 8-glucoside_RT1 8.395773 8.026196 8.609062 8.401608 8.113123 8.518783 6.477101 7.784503 6.254434 6.525752 7.402726 7.743597 8.234072 8.235586 8.346126 7.804821 8.092104 8.04653 6.364976 7.98358 7.563508 7.274339 Physcion 8-glucoside_RT1 INCHIKEY:POMKXWCJRHNLRP-DQMLXFRHSA-N C 22H 22O 10 446.1 8.6 0.03 N-(1-Deoxy-1-fructosyl)methionine 6.984262 5.119518 6.365633 7.130688 7.006481 7.284467 7.405182 7.251915 6.82664 6.165437 6.646326 6.892291 6.621162 6.952389 7.819191 7.545568 7.154084 7.910474 8.050636 7.648451 7.894264 7.63336 7.122615 N-(1-Deoxy-1-fructosyl)methionine HMDB:HMDB37841 C 11H 21NO 7S 311.1 8.81 0 (7Z)-14-hydroxy-10,13-dioxoheptadec-7-enoic acid 7.63101 7.371558 7.233065 7.497387 7.427519 7.723764 7.365074 7.606291 7.229683 7.411503 7.631355 7.822157 (7Z)-14-hydroxy-10,13-dioxoheptadec-7-enoic acid INCHIKEY:QGFDIKLPPWSQIY-ALCCZGGFSA-N C 17H 28O 5 312.2 1.43 0.02 L-Gulose_RT2 9.742937 9.716522 8.996555 9.770838 9.445531 9.756443 9.759488 9.327073 9.283639 9.165514 L-Gulose_RT2 HMDB:HMDB12326 C 6H 12O 6 180.1 8.99 0.7 2-Hydroxyhexadecanoylcarnitine 5.859559 5.059088 6.529645 6.524371 6.464318 7.248355 7.170175 6.479702 5.867654 5.206689 6.48412 6.086208 7.108915 6.283768 2-Hydroxyhexadecanoylcarnitine HMDB:HMDB13337 C 23H 45NO 5 415.3 1.52 0.04 4-(4-Hydroxyphenyl)-2-butanone glucoside_RT4 7.821505 5.925787 8.765395 6.505303 4-(4-Hydroxyphenyl)-2-butanone glucoside_RT4 HMDB:HMDB34863 C 16H 22O 7 326.1 7.08 0.39 Pavetannin A2_RT1 7.066618 8.494934 7.636707 8.135926 8.473009 8.568202 7.319506 8.255335 8.967496 8.127399 8.1052 7.89415 8.05527 7.432684 5.541162 Pavetannin A2_RT1 HMDB:HMDB38716 C 30H 24O 12 576.1 9.14 0.58 12a-Methoxydolineone_RT3 7.369858 6.6758 7.559602 5.973361 7.50285 7.370475 7.523297 6.966252 6.717765 6.785779 6.776189 6.881172 6.823951 6.43783 6.045732 12a-Methoxydolineone_RT3 INCHIKEY:NUYYOLGSNQWSLU-UHFFFAOYSA-N C 20H 14O 7 366.1 9.38 0.09 Tetraphyllin B_RT1 7.934246 Tetraphyllin B_RT1 HMDB:HMDB29914 C 12H 17NO 7 287.1 8.59 0.34 5-Aminopentanamide_RT1 8.465999 8.114164 5-Aminopentanamide_RT1 HMDB:HMDB12176 C 5H 12N 2O 116.1 15.75 0.85 3-Oxoadipic acid_RT9 7.756282 7.849927 7.768828 7.847532 7.962818 7.904299 7.954201 7.658195 7.763325 7.937125 7.772983 7.842879 7.512933 7.725651 3-Oxoadipic acid_RT9 HMDB:HMDB00398 C 6H 8O 5 160 10.61 0.03 (2R,3S)-Piscidic acid_RT2 7.830039 7.933165 7.48648 7.877968 7.853501 7.689353 8.397887 7.693828 7.509238 8.424622 7.582652 8.491484 6.957042 7.48544 7.306361 7.556208 7.390225 7.674927 7.562551 8.143204 7.688369 7.603382 (2R,3S)-Piscidic acid_RT2 HMDB:HMDB30809 C 11H 12O 7 256.1 9.5 0.15 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid_RT3 8.657522 8.606165 8.825617 8.618574 8.705199 9.588555 8.578362 8.45558 8.309649 8.349331 8.485386 8.263958 8.136534 9.947044 8.483294 8.232196 8.628775 8.775666 8.124487 8.828148 8.669619 8.601224 8.280354 8.437599 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid_RT3 HMDB:HMDB00425 C 9H 16O 9 268.1 10.01 0.51 (-)-13(16),14-Spongiadiene 5.332462 5.568782 6.42791 7.960265 6.436195 6.058119 6.487647 6.092474 4.920476 6.489083 7.784867 7.458516 5.433644 6.506982 6.618455 (-)-13(16),14-Spongiadiene INCHIKEY:YMOPWLIPDPZTLZ-LYKJFQGKSA-N C 20H 30O 286.2 1.47 0.34 (2S,3S)-2-Methylcitric acid_RT4 7.881462 8.070115 7.934698 8.599605 8.231279 9.015065 8.033102 8.150673 8.464761 8.442687 8.142041 8.193671 8.151601 8.251344 8.64182 7.401382 (2S,3S)-2-Methylcitric acid_RT4 INCHIKEY:YNOXCRMFGMSKIJ-NFNCENRGSA-N C 7H 10O 7 206 9.99 0.48 Formononetin 7-(2-p-hydroxybenzoylglucoside)_RT1 7.542012 5.443048 7.453703 6.911764 7.358161 6.818991 7.197956 5.66439 Formononetin 7-(2-p-hydroxybenzoylglucoside)_RT1 HMDB:HMDB38773 C 29H 26O 11 550.1 8.96 0 Licoagroside B 7.674889 7.580788 7.705786 7.233082 7.695097 7.655539 7.086991 7.477172 7.596653 7.70805 6.853441 7.603877 5.957979 5.965276 7.157019 6.153558 6.750388 Licoagroside B HMDB:HMDB36523 C 18H 24O 12 432.1 9.07 0 methyl 9-hydroperoxy-5,7,11,14,17-eicosapentaenoate_RT6 9.713662 9.643301 9.615477 9.96829 9.348093 9.963537 9.733537 9.805296 9.76847 methyl 9-hydroperoxy-5,7,11,14,17-eicosapentaenoate_RT6 INCHIKEY:GDSKYKXCFPEIPI-FPCPCMOOSA-N C 21H 32O 4 348.2 14.8 0.42 Lycopersiconolide_RT8 8.211659 Lycopersiconolide_RT8 HMDB:HMDB33677 C 22H 34O 4 362.2 29.32 0.34 NCGC00180383-02!3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one_RT3 8.120801 6.326406 NCGC00180383-02!3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one_RT3 INCHIKEY:ZITBJWXLODLDRH-UHFFFAOYSA-N C 20H 22O 7 374.1 3.43 0.36 Sucrose_RT12 5.516315 5.562904 7.873108 6.743988 9.045092 8.751884 7.199234 8.299163 8.281084 6.213941 7.111759 8.614169 Sucrose_RT12 CASNO:57-50-1 C 12H 22O 11 342.1 16.95 0.28 20:2(5Z,15Z) 7.723959 7.32059 7.396454 7.706631 7.481475 7.720938 6.680898 6.750564 6.814302 6.502269 7.591999 6.285178 7.189325 7.749849 7.359371 6.669208 6.735511 6.037317 6.062669 6.090765 20:2(5Z,15Z) INCHIKEY:WNCXYEKUZJPVOH-NCCHCWSYSA-N C 20H 36O 2 308.3 1.3 0 L-Agaridoxin_RT4 9.396686 8.999376 9.114601 9.287996 8.779821 7.904172 9.135406 8.588886 8.629127 8.820169 9.228251 8.619431 8.213598 L-Agaridoxin_RT4 HMDB:HMDB29445 C 11H 14N 2O 5 254.1 14.23 0.13 L-Acetopine 5.313924 7.158133 8.04567 7.901782 7.506695 7.823955 8.171107 7.960495 7.23505 7.835334 7.127052 7.314068 7.614137 7.678465 7.735701 6.766335 8.308966 8.394919 8.464943 L-Acetopine HMDB:HMDB39111 C 8H 16N 4O 4 232.1 14.2 0 (10Z,14E,16E)-10,14,16-Octadecatrien-12-ynoic acid_RT1 8.559073 8.773208 8.68596 8.654971 8.517793 8.668067 8.229717 8.005445 8.742677 7.978782 7.568168 7.984416 8.238539 8.458577 8.209352 8.433678 8.833382 8.971887 7.802834 7.700473 7.708365 8.462729 7.720342 8.134844 (10Z,14E,16E)-10,14,16-Octadecatrien-12-ynoic acid_RT1 HMDB:HMDB35963 C 18H 26O 2 274.2 1.43 0.18 6E-Octene-2,4-diynoic acid_RT2 7.028843 7.652888 6.082013 7.041559 7.969643 7.283574 5.343591 6.782287 6E-Octene-2,4-diynoic acid_RT2 INCHIKEY:PLQITNSZGATMPR-NSCUHMNNSA-N C 8H 6O 2 134 10.85 0 2-hydroxy enanthoic acid_RT2 7.983584 2-hydroxy enanthoic acid_RT2 INCHIKEY:RGMMREBHCYXQMA-UHFFFAOYSA-N C 7H 14O 3 146.1 6.08 0.34 Vitamin D3 butyrate_RT1 7.066297 7.495468 5.341619 7.847853 7.882313 8.010551 8.101601 6.931524 8.020766 7.985139 8.15357 8.186688 8.135991 8.30689 8.48203 8.424438 7.404954 8.232471 8.42018 5.720028 Vitamin D3 butyrate_RT1 INCHIKEY:QUUDUVNKJWQDFG-BXWGOXEHSA-N C 31H 50O 2 454.4 0.9 0 Dichotellate A_RT6 7.426314 Dichotellate A_RT6 INCHIKEY:OKHPUUNJBPCHEJ-CFDCDSIPSA-N C 26H 42O 4 418.3 15.55 0.34 PA(18:4(6Z,9Z,12Z,15Z)/0:0)_RT4 7.222668 7.43492 7.302973 7.276535 7.768909 7.403976 7.357942 7.406191 7.162121 7.431407 7.16981 7.077944 PA(18:4(6Z,9Z,12Z,15Z)/0:0)_RT4 INCHIKEY:AHLQLKDUCYXYLC-VAVNNBBDSA-N C 21H 35O 7P 430.2 9.25 0 Val-Ile_RT3 8.749608 Val-Ile_RT3 CASNO:20556-14-3 C 11H 22N 2O 3 230.2 3.18 0.34 3-(3,5-Dihydroxyphenyl)-2-propenoic acid_RT5 8.692948 8.683632 8.611568 8.380714 8.623652 7.773933 8.401047 3-(3,5-Dihydroxyphenyl)-2-propenoic acid_RT5 HMDB:HMDB32131 C 9H 8O 4 180 10.79 0.87 Queretaroic acid_RT1 7.247374 6.490919 7.590724 6.753375 6.755596 6.254436 5.75218 6.039421 5.225265 6.553442 5.098559 Queretaroic acid_RT1 INCHIKEY:CZWBKSDPBWNHGO-AHJCBHEUSA-N C 30H 48O 4 472.4 1.16 0 5-Amino-1-(5-phospho-D-ribosyl)imidazole_RT2 7.106974 6.94195 6.636971 5.982272 6.470411 6.250444 6.683571 7.524483 7.579463 5.942551 5-Amino-1-(5-phospho-D-ribosyl)imidazole_RT2 INCHIKEY:PDACUKOKVHBVHJ-ZRTZXPPTSA-N C 8H 14N 3O 7P 295.1 10.61 0 (R)-Bitalin A_RT1 8.148591 7.497822 7.127332 (R)-Bitalin A_RT1 HMDB:HMDB40358 C 13H 14O 3 218.1 1.46 0.02 Phenazopyridine_RT4 8.251801 8.192297 8.093245 8.132832 8.082393 8.26501 7.982603 6.998394 8.278077 5.675249 7.952068 8.26177 8.018248 8.204432 7.855256 7.912504 8.118701 5.628793 7.47329 7.775494 6.250972 Phenazopyridine_RT4 HMDB:HMDB15506 C 11H 11N 5 213.1 24.21 0.09 Glucosamine-1P_RT1 7.78832 7.725932 7.726483 6.875106 7.542861 7.817279 7.528617 6.940809 5.632095 6.044388 5.213384 7.679969 7.967595 8.239857 8.188755 8.370933 7.282005 7.480875 7.59587 7.179682 7.300451 7.470212 Glucosamine-1P_RT1 HMDB:HMDB01109 C 6H 14NO 8P 259 8.84 0.01 Propylene glycol alginate_RT2 7.25369 6.673318 8.188163 8.372046 6.106039 Propylene glycol alginate_RT2 HMDB:HMDB39860 C 17H 28O 13 440.2 8.28 0.01 LPA(0:0/18:0) 5.626314 7.161585 7.539609 8.346001 LPA(0:0/18:0) HMDB:HMDB07850 C 21H 43O 7P 438.3 1 0.31 3R-hydroxy-eicosanoic acid 6.73666 7.14592 7.339632 7.238257 7.604264 7.580378 6.975197 7.185428 6.088168 7.896998 7.687774 7.653147 7.524173 7.502937 7.45177 6.286497 6.978311 3R-hydroxy-eicosanoic acid INCHIKEY:XXKHCFPQYSMGCI-LJQANCHMSA-N C 20H 40O 3 328.3 1.17 0.03 Lycoperdic acid 7.398306 7.214545 6.977541 7.081306 7.260948 7.213081 7.283994 6.895937 7.267868 6.963773 7.005461 6.946758 7.430907 7.107697 7.157119 7.352852 7.391804 7.553771 6.452733 7.971443 7.091028 7.067542 7.372954 7.13486 Lycoperdic acid HMDB:HMDB30417 C 8H 11NO 6 217.1 9.96 0.87 Scleroglucan 8.513144 8.341082 8.305911 7.923938 7.800439 8.130563 8.028721 7.737352 7.753656 7.788767 7.878672 7.719275 Scleroglucan HMDB:HMDB29948 C 24H 44O 20P 2 714.2 8.67 0 lysoDGTS 25:3_RT2 7.501385 7.635718 7.129891 8.581054 7.849043 7.732266 7.798566 7.016524 lysoDGTS 25:3_RT2 INCHIKEY:BUXLDWGARZFLEP-YDGTZJKXNA-N C 35H 63NO 6 593.5 8.73 0 D-glycero-L-galacto-Octulose_RT1 8.668421 8.620749 8.543163 8.74414 8.723043 8.372429 8.577508 8.659334 8.243457 8.463671 8.138031 D-glycero-L-galacto-Octulose_RT1 HMDB:HMDB29954 C 8H 16O 8 240.1 9.85 0.01 Isoorientin 7-O-(6'''-O-(E)-feruloyl)glucoside 7.486065 7.261106 6.839312 6.974343 7.604697 7.589597 7.107983 5.796066 7.117883 6.837096 6.523066 Isoorientin 7-O-(6'''-O-(E)-feruloyl)glucoside INCHIKEY:CRZJAZVDNXUPOH-FWZJPFGZSA-N C 37H 38O 19 786.2 9.81 0 Pro-Met(O) 7.415727 7.356442 7.322485 7.392838 7.569263 5.539293 5.237478 7.676426 7.326659 7.315341 5.921902 Pro-Met(O) INCHIKEY:SMJJSMCZQVHHTN-UHFFFAOYSA-N C 10H 18N 2O 4S 262.1 8.89 0.01 Cluster of Hydroxyflutamide 8.449126 8.272243 8.002274 8.297693 7.73944 7.460519 7.768591 7.719518 7.761119 7.684823 8.004274 8.376803 8.261686 7.931437 8.396308 7.303872 7.564725 7.72247 7.397792 Cluster of Hydroxyflutamide CASNO:52806-53-8 C 11H 11F 3N 2O 4 292.1 9.25 0.23 Hydroxyflutamide 8.272243 8.002274 8.297693 7.73944 7.460519 7.768591 7.719518 7.761119 7.684823 8.004274 8.376803 8.261686 7.931437 8.396308 7.303872 7.564725 7.72247 7.397792 Hydroxyflutamide CASNO:52806-53-8 C 11H 11F 3N 2O 4 292.1 9.25 0.2 Etrimfos_RT2 8.449126 6.914907 Etrimfos_RT2 HMDB:HMDB31783 C 10H 17N 2O 4PS 292.1 9.28 0.36 Ponganone XI_RT1 8.272243 8.002274 8.297693 7.73944 7.460519 7.768591 7.719518 7.761119 7.603976 8.004274 8.376803 8.261686 7.931437 8.396308 7.303872 7.564725 7.72247 7.397792 Ponganone XI_RT1 INCHIKEY:NEPXOYCAYKISIF-UHFFFAOYSA-N C 18H 12O 4 292.1 9.33 0.2 Ethyl 3-furoate 6.454415 6.049275 6.291888 6.275102 6.323178 7.002603 7.125155 7.034407 6.664355 6.231771 7.168001 7.114304 6.769644 5.456305 6.59997 6.600695 Ethyl 3-furoate HMDB:HMDB59880 C 7H 8O 3 140 7.37 0.91 5-ethyl-5-methyl-2,4-oxazolidinedione_RT7 8.407391 8.745989 8.798367 7.819194 7.637968 5-ethyl-5-methyl-2,4-oxazolidinedione_RT7 HMDB:HMDB61082 C 6H 9NO 3 143.1 10.01 0.81 Myoinositol_RT8 8.346432 8.368508 8.57539 8.158624 7.986875 Myoinositol_RT8 HMDB:HMDB00211 C 6H 12O 6 180.1 12.86 0.11 Sophorose_RT10 8.818861 Sophorose_RT10 CASNO:534-46-3 C 12H 22O 11 342.1 14.82 0.34 2-Benzofurancarboxaldehyde_RT3 7.907852 7.834151 7.879141 7.816551 7.610579 7.403205 7.811546 2-Benzofurancarboxaldehyde_RT3 HMDB:HMDB33183 C 9H 6O 2 146 8.42 0.12 4-Ethyloctanoic acid_RT1 9.130446 9.105206 9.217018 9.224121 9.155001 9.242614 8.885658 8.912629 9.053747 9.073326 9.146889 9.106188 9.110944 9.297021 9.061698 9.026591 9.139469 9.165098 8.954732 8.999958 8.959 8.965545 8.866946 8.905437 4-Ethyloctanoic acid_RT1 INCHIKEY:PWKJMPFEQOHBAC-UHFFFAOYSA-N C 10H 20O 2 172.1 1.44 0 2-Hydroxyglutarate_RT9 8.700293 9.021723 8.937034 8.436587 8.293745 8.764439 8.895558 8.749571 8.044882 8.064214 8.011307 8.389192 2-Hydroxyglutarate_RT9 HMDB:HMDB59655 C 5H 8O 5 148 10.23 0.02 3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid_RT1 6.31997 6.430145 6.523986 6.904237 7.011953 7.030144 8.223567 8.334784 8.064318 8.447871 9.154029 8.178221 7.965106 7.341901 6.950741 6.875122 7.147964 7.442104 8.490863 8.069918 8.366218 8.792494 8.357221 8.576549 3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid_RT1 HMDB:HMDB41663 C 10H 12O 5 212.1 1.45 0 Polypodoside B_RT1 7.256218 Polypodoside B_RT1 HMDB:HMDB40744 C 39H 62O 13 738.4 1.46 0.34 (+)-Mayurone_RT8 8.975639 9.105931 8.949744 (+)-Mayurone_RT8 INCHIKEY:OZVBAFBRWKCCHV-BPNCWPANSA-N C 14H 22O 206.2 19.96 0.03 Cyclopentasiloxane, decamethyl-_RT3 8.173944 Cyclopentasiloxane, decamethyl-_RT3 CASNO:541-02-6 C 10H 30O 5Si 5 370.1 4.56 0.85 7H-Pyrido[2,1-b][1,3]thiazepine-7-carboxylic acid, octahydro-4-[[(2S)-2-(methylthio)-1-oxo-3-phenylpropyl]amino]-5-oxo-, (4S,7S,10aS)- 7.426962 7.456419 7.094863 7.885462 7.260732 7.627693 7.300607 7.080169 7.211793 7.113039 6.955408 6.832576 8.311084 8.195662 7.91011 7.568082 7.601076 7.54858 7.385095 7.439437 5.89825 6.561886 5.404894 7H-Pyrido[2,1-b][1,3]thiazepine-7-carboxylic acid, octahydro-4-[[(2S)-2-(methylthio)-1-oxo-3-phenylpropyl]amino]-5-oxo-, (4S,7S,10aS)- CASNO:330589-08-7 C 20H 26N 2O 4S 2 422.1 9.96 0 Leu-Arg_RT2 8.29458 8.325989 8.243966 8.352208 8.469506 8.314188 7.979415 8.426579 8.328739 8.344469 8.318814 8.790299 8.348882 8.141518 8.470819 8.384953 8.487725 8.459844 Leu-Arg_RT2 INCHIKEY:SENJXOPIZNYLHU-UHFFFAOYSA-N C 12H 25N 5O 3 287.2 9.25 0.01 Palatinose_RT13 7.979074 7.657231 8.764969 Palatinose_RT13 CASNO:13718-94-0 C 12H 22O 11 342.1 17.6 0.15 Cluster of Melleolide L 6.801095 5.625964 6.747746 7.306757 8.077715 7.738151 7.789666 8.215554 8.308128 7.351291 7.019426 6.949722 6.467259 7.473008 7.569412 8.073546 7.414945 8.124029 8.228147 Cluster of Melleolide L HMDB:HMDB35067 C 23H 27ClO 7 450.1 8.81 0.05 Melleolide L 6.801095 5.625964 6.747746 7.306757 8.077715 7.738151 7.789666 8.215554 8.308128 7.351291 7.019426 6.949722 6.467259 7.473008 7.569412 8.073546 7.414945 8.124029 8.228147 Melleolide L HMDB:HMDB35067 C 23H 27ClO 7 450.1 8.81 0.05 Tephrodin 5.625964 6.747746 7.306757 7.872468 7.738151 7.785921 8.213177 8.308128 7.238996 6.740451 6.930158 6.467259 7.471187 7.500416 8.013279 7.980195 8.159652 Tephrodin INCHIKEY:WIYBTPVLDULURO-UQBPGWFLSA-N C 25H 22O 8 450.1 8.68 0.02 Pinnatifinoside A_RT3 7.673478 7.423115 Pinnatifinoside A_RT3 INCHIKEY:FOVMHAAPEQFGFL-MEGFKASBSA-N C 21H 18O 9 414.1 11.23 0.53 4,6-Dideoxy-4-oxo-dTDP-D-glucose_RT1 7.144763 6.710453 7.683231 7.560386 7.082225 7.40363 7.481933 7.953072 8.078288 5.532951 7.154056 7.315883 4,6-Dideoxy-4-oxo-dTDP-D-glucose_RT1 HMDB:HMDB01399 C 16H 24N 2O 15P 2 546.1 10.62 0 6-(alpha-D-Glucosaminyl)-1D-myo-inositol_RT6 8.627821 8.004983 9.287867 8.36035 6-(alpha-D-Glucosaminyl)-1D-myo-inositol_RT6 HMDB:HMDB11668 C 12H 23NO 10 341.1 11.35 0.67 cis-3-Hexenyl b-primeveroside_RT2 7.86193 7.933301 7.318675 7.851651 7.370184 7.737404 6.249409 7.589749 cis-3-Hexenyl b-primeveroside_RT2 HMDB:HMDB31690 C 17H 30O 10 394.2 7.22 0 Glucose-1,3-mannose oligosaccharide_RT7 8.625508 8.320604 8.747335 9.040071 9.023135 8.881001 Glucose-1,3-mannose oligosaccharide_RT7 HMDB:HMDB60068 C 12H 22O 11 342.1 13.11 0.83 O-malonylcarnitine_RT3 9.202445 8.760427 8.898755 8.349821 8.800051 O-malonylcarnitine_RT3 INCHIKEY:ZGNBLKBZJBJFDG-UHFFFAOYSA-N C 10H 17NO 6 247.1 11.42 0.26 5-Aminopentanamide_RT2 8.498059 8.257514 8.392763 7.99963 8.546969 8.643229 8.174765 7.646596 7.772026 8.462674 8.116301 8.858966 4.936544 7.880943 8.197306 8.611382 8.789529 8.828668 8.480289 8.50378 6.999992 5-Aminopentanamide_RT2 HMDB:HMDB12176 C 5H 12N 2O 116.1 18.99 0.14 9,10,13-TriHOME_RT4 7.142334 6.905856 6.977861 7.595726 6.565206 7.09359 5.818505 6.321234 7.525436 6.243814 6.187033 7.093112 7.439516 7.999108 7.440579 8.028661 7.767144 6.401453 6.589949 7.088697 6.934539 7.071904 6.770863 9,10,13-TriHOME_RT4 HMDB:HMDB04710 C 18H 34O 5 330.2 7.13 0.77 Methyl (S)-2-Methylbutanoate 9.461056 9.084229 9.027836 9.123109 8.942103 8.834309 9.419024 9.065465 8.885281 9.514415 9.466599 8.892938 Methyl (S)-2-Methylbutanoate INCHIKEY:OCWLYWIFNDCWRZ-UHFFFAOYSA-N C 6H 12O 2 116.1 17.65 0.02 Shikimic acid_RT7 7.507618 7.609721 7.423911 7.687712 7.221204 5.255253 7.387863 7.928602 7.610449 8.302211 Shikimic acid_RT7 CASNO:138-59-0 C 7H 10O 5 174.1 11.86 0.11 10E,12E,14E-Hexadecatrienal_RT5 9.40526 7.900924 7.69631 7.831075 8.655025 8.886342 8.350669 8.247371 8.007345 7.0889 10E,12E,14E-Hexadecatrienal_RT5 INCHIKEY:QXMRYABYXKUWCX-ICDJNDDTSA-N C 16H 26O 234.2 17.75 0.05 Gallocatechin-4beta-ol_RT3 8.460652 8.244648 8.645988 8.476961 8.186543 8.355268 7.585195 7.087161 7.34586 8.266513 8.02885 8.390676 8.442025 8.232238 8.327709 7.59536 7.658272 7.815118 7.669477 Gallocatechin-4beta-ol_RT3 INCHIKEY:ZEACOKJOQLAYTD-SOUVJXGZSA-N C 15H 14O 8 322.1 9.64 0.01 Maltose_RT8 7.327754 9.016633 Maltose_RT8 CASNO:69-79-4 C 12H 22O 11 342.1 13.98 0.36 Phenylglyoxylic acid_RT3 5.685646 5.784092 6.957607 5.634637 6.518446 6.298448 Phenylglyoxylic acid_RT3 CASNO:611-73-4 C 8H 6O 3 150 9.32 0.56 Caffeic acid 4-sulfate_RT2 8.550306 7.525251 7.824039 7.611132 8.186984 8.521995 7.407168 Caffeic acid 4-sulfate_RT2 HMDB:HMDB41708 C 9H 8O 7S 260 10.64 0.49 4E,6E,11Z-Hexadecatrienal_RT4 9.082914 4E,6E,11Z-Hexadecatrienal_RT4 INCHIKEY:FEMMLZBDOKRYQM-QABVOADDSA-N C 16H 26O 234.2 14.98 0.34 Euchretin B 7.311732 7.369865 6.55803 6.429474 6.436612 7.49692 8.389642 8.077836 7.970738 5.749838 5.844809 6.070232 Euchretin B INCHIKEY:JXRCOUGAFJVKOJ-UHFFFAOYSA-N C 25H 24O 7 436.2 9.79 0 Benzyl beta-primeveroside_RT2 7.534532 7.485172 7.808512 7.412079 7.412389 7.283202 7.60742 7.461552 7.643288 7.609592 6.913134 6.234219 7.934891 8.267399 7.981867 7.40027 7.525126 7.312831 7.266717 8.213378 7.849936 7.049657 7.410207 Benzyl beta-primeveroside_RT2 HMDB:HMDB41190 C 18H 26O 10 402.2 7.36 0.02 Cer 24:0 6.748927 6.78414 6.814377 6.052565 7.140282 5.938419 5.942527 Cer 24:0 INCHIKEY:OCUXYIMEIYKISQ-VUEPYQETNA-N C 24H 49NO 3 399.4 1.37 0.15 Coatline A_RT1 7.124343 7.767698 7.919589 8.434399 8.609778 7.891469 8.429203 7.494477 8.005207 7.987389 7.634608 7.480426 5.899901 Coatline A_RT1 INCHIKEY:CSATWRZOLKGPRW-UHFFFAOYSA-N C 21H 24O 10 436.1 7.9 0 PI(O-16:0/18:2(9Z,12Z))_RT2 8.257778 8.316725 PI(O-16:0/18:2(9Z,12Z))_RT2 INCHIKEY:GYGWMZYZPZBMRR-KTIJOENKSA-N C 43H 81O 12P 820.5 1.43 0 Kinetin-9-N-glucoside 8.257048 8.181974 8.449994 8.397526 8.592901 8.068529 8.319481 8.485945 8.277729 8.679624 8.779784 8.702707 8.399036 8.259603 8.317827 8.054632 8.140704 7.525764 8.472816 8.528672 8.397573 8.43877 8.464569 8.228564 Kinetin-9-N-glucoside HMDB:HMDB12244 C 16H 19N 5O 6 377.1 9 0.17 NCGC00380191-01![(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 7-methyloctanoate 6.582529 7.724448 7.06139 7.560402 7.631314 7.772599 7.204754 7.349785 7.446245 7.266779 7.444775 7.255176 NCGC00380191-01![(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 7-methyloctanoate INCHIKEY:MGQMHWZXSBFPMH-PEQRZCQJSA-N C 21H 38O 12 482.2 7.43 0 4'-Hydroxyclobazam_RT3 8.256675 7.610937 8.466423 7.719631 7.678475 8.216297 8.110612 7.793541 8.023843 8.108697 7.452658 8.244168 7.646286 8.438359 7.976417 8.072178 8.305845 8.282954 8.422468 7.845281 8.120548 4'-Hydroxyclobazam_RT3 HMDB:HMDB60771 C 16H 13ClN 2O 3 316.1 9.88 0.47 Kaempferol 3- (6''-p-coumarylgalactoside)_RT2 7.484814 7.716845 5.669211 5.391184 8.267314 8.238363 7.499339 Kaempferol 3- (6''-p-coumarylgalactoside)_RT2 INCHIKEY:DVGGLGXQSFURLP-GMMZAJHTSA-N C 30H 26O 13 594.1 13.27 0.12 2S-hydroxyadipic acid_RT17 9.510517 8.069303 9.021638 8.612169 9.393183 8.786257 9.11166 9.021663 8.437633 8.773367 8.942337 8.048958 8.957288 2S-hydroxyadipic acid_RT17 INCHIKEY:OTTXIFWBPRRYOG-BYPYZUCNSA-N C 6H 10O 5 162.1 10.26 0.22 13Z-Hexadecen-11-ynal_RT1 8.422719 13Z-Hexadecen-11-ynal_RT1 INCHIKEY:JZWLAADUVSGHNW-ARJAWSKDSA-N C 16H 26O 234.2 4.66 0.34 26,27-diethyl-1alpha,25-dihydroxy-20,21-methano-23-oxavitamin D3 / 26,27-diethyl-1alpha,25-dihydroxy-20,21-methano-23-oxacholecalciferol 6.390936 6.83432 7.189547 7.326252 6.755363 6.528217 7.60377 7.29096 7.33024 8.085791 7.94424 8.010327 6.20889 26,27-diethyl-1alpha,25-dihydroxy-20,21-methano-23-oxavitamin D3 / 26,27-diethyl-1alpha,25-dihydroxy-20,21-methano-23-oxacholecalciferol INCHIKEY:ZUWRWBTZIVBXBO-PYRFWCTISA-N C 31H 50O 4 486.4 1.42 0.03 11-amino-undecanoic acid_RT2 6.823818 5.632813 6.882873 5.762163 6.53086 5.874225 7.054432 6.972668 7.249483 7.131759 7.294088 7.406342 11-amino-undecanoic acid_RT2 INCHIKEY:GUOSQNAUYHMCRU-UHFFFAOYSA-N C 11H 23NO 2 201.2 2.47 0.33 3-Methylsubericacid_RT2 7.721566 7.743623 7.552466 7.572891 7.738729 7.395746 6.934374 7.662872 7.71357 7.884091 7.83813 7.754178 7.119393 6.930425 7.167644 7.358608 3-Methylsubericacid_RT2 INCHIKEY:QIOYMVALOOEDDF-UHFFFAOYSA-N C 9H 16O 4 188.1 8.49 0.03 5-Acetamidovalerate_RT5 7.365891 7.873126 8.252218 6.531919 7.458614 7.843101 8.194549 7.745717 8.045982 7.943421 7.425542 7.979403 7.961071 7.954588 8.125348 8.275647 8.016107 7.754289 8.426156 8.197247 8.267603 8.258685 8.263355 5-Acetamidovalerate_RT5 HMDB:HMDB12175 C 7H 13NO 3 159.1 9.4 0.04 4,8 Dimethylnonanoyl carnitine_RT1 8.542351 8.613937 8.851976 8.727036 8.673636 8.293508 8.159639 8.712582 8.60463 8.482398 9.057146 8.400106 8.921796 8.705328 8.908621 8.956307 8.814027 8.683812 8.756458 8.62459 9.085051 9.149611 8.855933 4,8 Dimethylnonanoyl carnitine_RT1 HMDB:HMDB06202 C 18H 35NO 4 329.3 1.44 0.03 3-oxo-4-pentenoic acid_RT1 7.315097 6.771483 6.549939 7.462413 7.389617 7.207361 7.265952 7.466269 7.422177 7.405616 7.036423 7.331998 7.512272 6.823123 6.604036 7.258426 7.449616 7.586811 7.036784 7.594237 7.297246 7.405798 3-oxo-4-pentenoic acid_RT1 INCHIKEY:KSSFGJUSMXZBDD-UHFFFAOYSA-N C 5H 6O 3 114 1.36 0.34 NCGC00178646-02!2,4-dihydroxyheptadecyl acetate_RT1 9.008078 9.041851 9.029542 8.960978 8.866937 8.875436 8.930342 8.748211 8.852592 8.880027 8.928621 8.785746 8.83112 8.871281 8.731995 8.917271 9.067498 9.043565 8.802206 8.722053 8.736629 8.90205 8.403546 8.621973 NCGC00178646-02!2,4-dihydroxyheptadecyl acetate_RT1 INCHIKEY:ZBVKFVTUHVIICH-UHFFFAOYSA-N C 19H 38O 4 330.3 1.47 0.07 Cicerin_RT4 8.401264 Cicerin_RT4 HMDB:HMDB38659 C 17H 14O 7 330.1 6.39 0.34 Licoagrone 7.495618 7.470905 7.499721 7.254713 7.460383 7.838028 7.501714 7.22888 7.530318 5.853002 6.850627 6.51804 Licoagrone HMDB:HMDB33614 C 45H 42O 10 742.3 8.92 0 3'-Glucosyl-2',4',6'-trihydroxyacetophenone_RT3 7.868552 7.982108 7.899196 7.720696 7.239224 7.895765 7.620638 7.478068 8.199612 7.410786 3'-Glucosyl-2',4',6'-trihydroxyacetophenone_RT3 HMDB:HMDB40621 C 14H 18O 9 330.1 9.47 0.23 PI(P-20:0/14:1(9Z))_RT1 8.923539 8.962285 8.980216 8.852976 8.877316 8.864483 7.54365 7.622121 7.894168 7.885416 7.250206 8.483862 8.571198 8.744475 8.712577 8.783805 8.160645 8.115266 7.085146 6.785083 6.08153 PI(P-20:0/14:1(9Z))_RT1 INCHIKEY:LPNZZBCVGFJDAH-ARYPENEASA-N C 43H 81O 12P 820.5 1.01 0.05 5-Hydroxymethyl-2-furancarboxaldehyde_RT10 7.65207 7.961665 7.766715 5-Hydroxymethyl-2-furancarboxaldehyde_RT10 HMDB:HMDB34355 C 6H 6O 3 126 13.88 0.02 Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside]_RT7 6.847646 6.961693 7.274947 5.181511 7.396174 8.197803 7.591725 7.223184 Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside]_RT7 HMDB:HMDB30132 C 39H 62O 13 738.4 11.52 0.02 Hydralazine pyruvate hydrazone_RT2 8.060539 8.067358 8.334519 8.003794 8.255486 8.256912 7.168743 6.764507 7.170234 7.343223 7.20158 7.627548 8.01429 8.188083 8.289034 8.039176 8.070765 8.141632 7.414349 7.537261 7.545987 7.157447 6.889527 7.013321 Hydralazine pyruvate hydrazone_RT2 HMDB:HMDB61143 C 11H 10N 4O 2 230.1 8.73 0 Quinic acid_RT7 9.231071 8.765855 7.467648 Quinic acid_RT7 HMDB:HMDB03072 C 7H 12O 6 192.1 9.79 0.45 Citrulline_RT2 8.673519 8.301515 8.186043 8.091971 9.107439 7.501556 6.623212 7.81112 8.169706 8.213924 5.936581 Citrulline_RT2 HMDB:HMDB00904 C 6H 13N 3O 3 175.1 13.28 0.77 Methylnissolin 3-O-glucoside_RT1 7.96509 7.194183 Methylnissolin 3-O-glucoside_RT1 INCHIKEY:PCIXSTFFMHVOMF-FPDANSLFSA-N C 23H 26O 10 462.2 2.76 0.41 Malvidin 3-rutinoside_RT2 8.897158 8.892393 9.010269 8.879417 8.908998 8.435876 7.676672 8.307452 8.280092 7.760148 8.130889 Malvidin 3-rutinoside_RT2 HMDB:HMDB41595 C 29H 35O 16 639.2 12.37 0 Crotaoprostrin_RT3 9.336525 9.424943 9.832454 7.884764 9.5158 7.653509 7.955218 7.86214 7.800246 7.771515 5.786351 7.963288 7.531415 8.827655 8.612672 7.183101 7.00241 7.256743 6.430082 6.374608 6.646559 6.364465 Crotaoprostrin_RT3 INCHIKEY:SRSBUHVXNLHWHU-CMDGGOBGSA-N C 18H 18O 5 314.1 9.97 0 Boeravinone B 7.456953 7.415969 7.480727 7.692428 7.090444 7.418581 6.891997 7.20703 5.921129 7.807848 8.832501 9.085048 5.753452 6.360744 6.860465 6.171926 Boeravinone B INCHIKEY:YVVDYYFGAWQOGB-UHFFFAOYSA-N C 17H 12O 6 312.1 8.56 0 Mono-n-octyl phthalate_RT5 9.624295 9.522863 9.666158 9.52841 9.513573 8.040574 7.69248 9.691046 9.467346 7.771969 7.307605 Mono-n-octyl phthalate_RT5 CASNO:5393-19-1 C 16H 22O 4 278.2 10.19 0 2,3,4,2',4',6'-Hexamethoxychalcone_RT3 8.094167 7.842085 7.883033 8.042675 7.309819 7.443998 7.67459 6.869299 2,3,4,2',4',6'-Hexamethoxychalcone_RT3 INCHIKEY:LUGJWTLKPPWJAI-VQHVLOKHSA-N C 21H 24O 7 388.2 10.24 0 2-Hydroxyfelbamate_RT3 7.022307 7.774532 7.725893 6.236539 9.160585 9.227468 7.745814 7.112357 8.384446 2-Hydroxyfelbamate_RT3 HMDB:HMDB60670 C 11H 14N 2O 5 254.1 14.83 0.91 Methylsyringin 6.388191 6.517271 6.704317 7.37664 7.503858 7.013494 6.718415 6.838184 7.248347 6.794931 7.070533 Methylsyringin HMDB:HMDB39570 C 18H 26O 9 386.2 7.34 0 Citrusin E_RT1 6.916539 7.187967 7.243294 6.744559 7.167473 7.149418 7.913241 8.185678 7.941371 7.83631 8.430898 8.551085 7.311267 7.158632 5.240409 7.259625 6.910046 7.172225 7.828738 8.215629 8.06534 8.42832 8.302704 8.41573 Citrusin E_RT1 HMDB:HMDB39234 C 17H 24O 9 372.1 7.42 0 PA(O-16:0/0:0)_RT3 7.60626 7.30904 5.699512 7.644378 7.636207 7.229429 6.914584 7.151207 7.056421 6.407279 5.991444 7.063927 7.61933 7.737155 7.549523 7.691462 7.334238 7.602389 7.401034 6.674211 7.300439 6.78616 7.027102 6.519087 PA(O-16:0/0:0)_RT3 INCHIKEY:XLVRFPVHQPHXAA-LJQANCHMSA-N C 19H 41O 6P 396.3 21.39 0.06 Tryptophol [xylosyl-(1->6)-glucoside] 6.534292 7.219655 7.180297 5.762927 6.732768 6.176919 6.534006 Tryptophol [xylosyl-(1->6)-glucoside] HMDB:HMDB40825 C 21H 29NO 10 455.2 7.49 0.01 Methylmalonate_RT3 8.756371 8.672188 8.800186 8.527993 8.914701 8.852063 7.592254 8.690183 8.488173 8.837361 7.788074 8.891187 7.622615 Methylmalonate_RT3 INCHIKEY:ZIYVHBGGAOATLY-UHFFFAOYSA-N C 4H 6O 4 118 9.96 0 1,4-beta-D-Glucan_RT4 8.142344 8.217731 8.406499 7.96729 8.205679 8.245617 8.017801 8.263394 7.843863 8.049212 7.719458 7.726989 7.861516 8.251401 7.981481 7.591625 7.297555 7.905043 7.626288 7.941988 8.292319 8.233649 1,4-beta-D-Glucan_RT4 HMDB:HMDB06944 C 18H 32O 18 536.2 10.07 0.25 2'',6''-Di-O-acetylononin_RT2 7.545208 5.506298 7.343572 6.888712 2'',6''-Di-O-acetylononin_RT2 HMDB:HMDB39925 C 26H 26O 11 514.1 2.54 0.76 (2S,3S,4R)-2-aminohexadecane-1,3,4-triol 6.817578 6.085443 5.515318 7.01789 7.350136 7.059817 (2S,3S,4R)-2-aminohexadecane-1,3,4-triol INCHIKEY:OCHZTELGZBWSJD-XHSDSOJGSA-N C 16H 35NO 3 289.3 4.74 0.68 N6-(4-Methoxybenzoyl)adenosine_RT2 5.528955 5.143011 7.346973 6.352715 7.345244 7.315765 5.765802 6.031524 6.231493 6.463768 6.694555 6.275596 7.149086 6.909101 6.404475 6.300726 N6-(4-Methoxybenzoyl)adenosine_RT2 CASNO:56883-05-7 C 18H 19N 5O 6 401.1 9.5 0.02 Gly-Ile-Lys_RT2 5.72959 5.71427 6.349914 6.790124 7.570021 7.248467 7.309573 7.583833 7.424832 7.121605 5.343136 6.937707 7.265711 7.410316 7.041131 7.367928 7.562394 7.502315 7.467397 7.924749 7.703244 7.719593 Gly-Ile-Lys_RT2 INCHIKEY:ITZOBNKQDZEOCE-UHFFFAOYSA-N C 14H 28N 4O 4 316.2 9.36 0 9E,11Z,13Z-octadecatrienoic acid_RT2 6.3268 7.221031 7.56286 7.061154 8.15538 7.714435 7.226925 7.468513 7.583506 6.923402 9E,11Z,13Z-octadecatrienoic acid_RT2 INCHIKEY:CUXYLFPMQMFGPL-YXABPGESSA-N C 18H 30O 2 278.2 2.61 0.05 Ethyl propyl disulfide_RT5 7.290584 6.540582 7.207702 7.308353 7.479382 7.751685 7.693267 7.722702 7.736276 7.955322 7.951384 7.231197 7.370474 7.097585 7.76413 6.00796 7.315545 7.441006 7.329856 7.491465 8.23096 Ethyl propyl disulfide_RT5 HMDB:HMDB33053 C 5H 12S 2 136 7.93 0.84 Stepposide_RT4 7.380993 6.453124 9.20944 9.57 5.249765 6.586298 6.876137 Stepposide_RT4 INCHIKEY:RQVONURISXRADZ-UHFFFAOYSA-N C 21H 22O 11 450.1 10.94 0.02 Ethyl 3-O-beta-D-glucopyranosyl-butanoate_RT1 7.940171 7.827152 8.142415 8.141511 7.750674 8.068235 8.388273 8.154894 8.231334 8.097996 8.256545 8.259735 8.035923 8.368099 8.113984 8.546998 8.286844 Ethyl 3-O-beta-D-glucopyranosyl-butanoate_RT1 INCHIKEY:HEBPYQNXDMDRKR-DSVRHLDHSA-N C 12H 22O 8 294.1 8.48 0.28 4-O-beta-D-Galactopyranosyl-D-xylose_RT1 8.270399 8.465561 7.90696 8.025551 9.254364 9.210077 8.14317 8.245239 8.687418 7.69737 7.901915 8.337352 8.133324 8.25138 8.711271 8.869092 8.448972 7.699663 4-O-beta-D-Galactopyranosyl-D-xylose_RT1 HMDB:HMDB38864 C 11H 20O 10 312.1 9.77 0.16 2-Ethyl-p-xylene_RT1 7.069149 7.209643 7.672839 7.094872 7.066434 7.154007 6.557357 7.117146 6.606258 7.211637 6.873489 7.382394 7.101374 7.279139 7.346979 7.010134 6.950448 7.218349 6.841121 6.941807 6.942157 6.716222 6.551419 6.099966 2-Ethyl-p-xylene_RT1 HMDB:HMDB59890 C 10H 14 134.1 1.44 0 2-Isopropyl-6-methoxypyrazine 8.321962 8.479839 8.453519 8.342384 8.838136 8.783227 8.436891 8.473956 8.185588 8.471324 8.904671 8.639167 8.642227 8.889069 8.666496 8.416741 8.414916 8.657563 8.634149 8.567941 8.535764 8.864357 8.454371 8.623306 2-Isopropyl-6-methoxypyrazine HMDB:HMDB40053 C 8H 12N 2O 152.1 1.4 0.11 Catechin-7-methyl ether_RT2 7.373794 7.34783 7.507951 7.035508 6.991647 7.279628 7.013939 7.396891 8.405614 7.648532 7.941662 7.657728 7.42296 7.395843 7.906582 6.860204 6.519662 Catechin-7-methyl ether_RT2 INCHIKEY:WMPOOTQFJUXIMO-GOEBONIOSA-N C 16H 16O 6 304.1 7.43 0.05 2-Hydroxyethanesulfonate 7.1636 7.618254 7.985947 7.127711 7.790724 7.318423 7.147584 7.588906 7.56064 7.543903 5.768351 2-Hydroxyethanesulfonate HMDB:HMDB03903 C 2H 6O 4S 126 1.9 0.4 Cluster of gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide_RT2 7.849528 8.320642 8.156443 8.09604 8.280558 7.817707 8.401463 8.279924 8.580435 8.558909 8.279626 6.888213 7.953989 8.029854 8.175597 8.042274 7.704609 7.657649 8.211926 8.534462 8.253908 8.485319 8.631057 8.555001 Cluster of gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide_RT2 HMDB:HMDB31870 C 11H 18N 2O 6S 306.1 9.94 0.39 gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide_RT2 7.849528 8.320642 8.15575 8.094545 8.27935 7.817035 8.401463 8.279924 8.580435 8.558909 8.207808 7.937255 8.01888 8.174358 8.005965 7.685404 7.657649 8.211926 8.116998 8.16609 8.218533 8.050062 8.097284 gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide_RT2 HMDB:HMDB31870 C 11H 18N 2O 6S 306.1 9.94 0.53 Starch acetate_RT2 7.849528 8.284998 8.118008 8.094545 8.27935 7.817035 8.401463 8.279924 8.580435 8.558909 8.207808 7.937255 8.01888 8.174358 8.005965 7.685404 7.657649 8.211926 8.116998 8.16609 8.218533 8.050062 8.097284 Starch acetate_RT2 HMDB:HMDB29891 C 12H 18O 9 306.1 9.95 0.52 Glycerophosphocholine_RT7 7.749507 Glycerophosphocholine_RT7 HMDB:HMDB00086 C 8H 20NO 6P 257.1 16.92 0.34 Tricin 7-neohesperidoside_RT3 7.781751 7.891757 7.86754 7.825602 7.832997 7.707874 Tricin 7-neohesperidoside_RT3 INCHIKEY:AIBMPOJXBGZIPQ-HAOLFXELSA-N C 29H 34O 16 638.2 8.74 0 5,9:6,9-Diepoxy-3-megastigmene_RT1 8.314503 8.298657 8.35519 8.165106 7.957493 8.185573 6.584593 6.781462 6.696874 7.016322 6.99454 7.460292 7.917746 7.980021 8.0803 7.589645 7.923151 8.14983 7.152087 7.133881 6.776682 6.99507 7.315824 7.190024 5,9:6,9-Diepoxy-3-megastigmene_RT1 HMDB:HMDB37776 C 13H 20O 2 208.1 1.43 0 Sesartemin_RT2 7.506791 8.025441 7.241378 7.072903 7.399009 7.538896 7.454661 6.867717 7.153225 7.069436 7.352144 7.129506 6.575909 7.499266 7.010426 7.183776 7.433156 7.538986 7.856773 7.481559 7.41566 7.92711 8.705779 7.403225 Sesartemin_RT2 HMDB:HMDB38931 C 23H 26O 8 430.2 8.89 0.05 L-Methionine 8.631591 8.500113 8.458594 8.731167 8.587696 8.82347 9.199492 9.216508 9.171721 9.028992 9.473776 8.876506 8.944648 9.216301 9.076604 8.964414 9.282565 9.290114 9.446952 9.341843 9.03441 9.683693 9.541091 9.451533 L-Methionine CASNO:63-68-3 C 5H 11NO 2S 149.1 8.61 0 N1,N10-Diferuloylspermidine_RT3 7.242776 7.365769 6.822494 7.272992 6.878124 6.997415 6.726923 6.888846 6.612031 6.79145 8.025514 6.756456 7.203279 7.145113 5.678359 6.700619 7.088799 7.296284 5.606384 5.79549 6.153895 N1,N10-Diferuloylspermidine_RT3 HMDB:HMDB33471 C 27H 35N 3O 6 497.3 8.24 0.08 Luteolin 7-methyl ether 5-glucoside_RT1 6.690771 7.87937 8.073923 8.000237 Luteolin 7-methyl ether 5-glucoside_RT1 INCHIKEY:ZXVSQQSRCKKYLS-BLQBXXAQSA-N C 22H 22O 11 462.1 3.49 0 2-Hydroxyfelbamate_RT5 7.377792 2-Hydroxyfelbamate_RT5 HMDB:HMDB60670 C 11H 14N 2O 5 254.1 15.55 0.34 3,4-Methylenepimelic acid_RT2 8.462312 8.496166 7.704946 7.870294 8.367938 8.461934 8.543212 8.300934 8.381214 8.331467 3,4-Methylenepimelic acid_RT2 HMDB:HMDB59730 C 9H 12O 4 184.1 4.78 0.01 Malformin_RT1 7.962144 7.6394 7.99872 7.935088 8.003923 7.939484 7.637302 7.867725 7.714257 8.005577 7.730091 7.966012 7.696544 7.698129 7.566765 7.80448 7.771065 7.507622 8.047388 7.711344 7.655428 7.953382 7.628125 7.868623 Malformin_RT1 HMDB:HMDB29429 C 23H 39N 5O 5S 2 529.2 7.68 0.22 Gamma-glutamyl-Histidine_RT2 7.402921 7.926572 7.91958 7.670283 8.033003 7.920247 7.918375 8.012084 7.997128 7.475463 8.175603 6.700881 7.666329 7.349682 9.104259 8.201523 7.977467 8.232441 8.29174 7.826324 7.527886 7.881055 7.580433 7.329967 Gamma-glutamyl-Histidine_RT2 HMDB:HMDB29151 C 11H 17N 5O 4 283.1 9.44 0.6 2'-O-Methyladenosine_RT3 8.439439 7.582562 8.499512 7.755891 7.963346 8.517093 7.750432 7.381177 7.408021 2'-O-Methyladenosine_RT3 HMDB:HMDB04326 C 11H 15N 5O 4 281.1 8.6 0.48 beta-Glucogallin_RT1 7.646517 8.658591 7.711823 beta-Glucogallin_RT1 HMDB:HMDB38728 C 13H 16O 10 332.1 8.01 0.68 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid_RT5 7.513376 7.700436 7.547288 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid_RT5 HMDB:HMDB13639 C 9H 19NO 2S 2 237.1 10.95 0.05 Dichotellate B_RT5 8.838022 Dichotellate B_RT5 INCHIKEY:OKHPUUNJBPCHEJ-WFYRLPSZSA-N C 26H 42O 4 418.3 15.05 0.34 3,5-dimethyl-tetradecanoic acid_RT1 8.927113 9.380811 8.832803 8.712072 3,5-dimethyl-tetradecanoic acid_RT1 INCHIKEY:SKJWMMVZGNPZES-UHFFFAOYSA-N C 16H 32O 2 256.2 2.02 0.64 Artonin K_RT3 8.779733 8.34415 8.524034 8.782964 8.686695 8.365328 8.491025 8.511912 8.901367 8.718218 8.96113 8.800718 8.941315 8.90099 8.749834 8.476776 Artonin K_RT3 HMDB:HMDB40673 C 21H 18O 7 382.1 9.36 0.24 Aleprolic acid_RT1 7.55828 7.627301 7.958259 7.350827 7.808174 7.675952 7.753255 8.127489 7.822796 7.562078 8.32937 7.629309 7.378063 7.909422 7.956203 8.05287 7.661585 7.427138 7.476833 7.980288 8.260454 7.806164 7.878558 Aleprolic acid_RT1 INCHIKEY:MOMBAXHNIPLMSI-UHFFFAOYSA-N C 6H 8O 2 112.1 9.7 0.86 Symmetric dimethylarginine_RT2 8.918396 8.779002 9.094245 9.117328 8.802044 9.237222 9.360378 9.327582 9.088922 9.084747 9.865204 8.627344 9.612174 9.392242 9.268077 9.050356 9.353634 9.356732 9.306703 9.33096 9.125964 9.664454 9.727841 9.716855 Symmetric dimethylarginine_RT2 HMDB:HMDB03334 C 8H 18N 4O 2 202.1 13.26 0.04 4-GUANIDINOBUTANOATE_RT1 8.747164 8.583673 8.508482 8.854518 8.660449 8.624218 8.768007 8.942574 8.819748 8.944952 9.249885 9.025954 8.752167 8.637511 8.990097 8.55185 8.792843 9.081646 9.150704 8.95099 8.974692 8.992599 8.875251 9.092871 4-GUANIDINOBUTANOATE_RT1 INCHIKEY:TUHVEAJXIMEOSA-UHFFFAOYSA-N C 5H 11N 3O 2 145.1 9.96 0.04 3-Hydroxysuberic acid_RT5 7.87252 7.636213 7.907576 7.785866 8.34951 8.070183 3-Hydroxysuberic acid_RT5 HMDB:HMDB00325 C 8H 14O 5 190.1 9.62 0.31 C17-Sphinganine_RT2 7.53117 7.092608 6.651066 5.885713 C17-Sphinganine_RT2 INCHIKEY:KFQUQCFJDMSIJF-UHFFFAOYSA-N C 17H 37NO 2 287.3 2.5 0.63 Diisobutyl phthalate_RT8 7.65096 Diisobutyl phthalate_RT8 HMDB:HMDB13835 C 16H 22O 4 278.2 24.8 0.85 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone_RT5 7.961804 8.365615 8.421464 8.271606 8.000447 7.838275 7.034774 7.26022 7.176028 6.856714 6.960687 6.897904 8.574794 8.391138 8.444048 7.775024 7.842192 7.91628 7.367068 7.4566 8.314939 7.46147 7.703881 7.522412 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone_RT5 HMDB:HMDB29185 C 11H 12O 4 208.1 8.97 0 PC(16:0/18:1(11E))_RT3 6.756197 7.830505 6.057122 7.050371 8.809332 8.824916 8.26037 7.67571 5.86599 PC(16:0/18:1(11E))_RT3 INCHIKEY:AEPVLLKGEBHLEJ-CRZTYIBISA-N C 42H 82NO 8P 759.6 10.08 0.26 (R)-carnitinyl-CoA betaine_RT2 8.088363 7.98287 7.910848 7.931052 7.785345 8.140368 8.060271 8.065288 8.063167 7.847554 7.839248 7.544568 7.976301 8.059307 8.026712 8.005975 7.844555 8.071627 7.979686 7.921005 8.021625 7.964011 7.901314 8.016677 (R)-carnitinyl-CoA betaine_RT2 INCHIKEY:BBRISSLDTUHWKG-PVMHLSDZSA-N C 28H 49N 8O 18P 3S 910.2 21.05 0.04 Cluster of Zapotidine 8.318203 8.281605 8.739928 8.92007 8.184274 7.95581 7.661158 7.677619 7.605662 8.493822 8.428384 8.389275 8.559376 8.685921 7.720404 8.5745 8.477542 8.208135 Cluster of Zapotidine HMDB:HMDB30383 C 7H 9N 3S 167.1 9.57 0.11 Zapotidine 8.318203 8.281605 8.739928 8.92007 7.95581 7.661158 7.677619 7.605662 8.493822 8.428384 8.389275 8.685921 7.720404 8.5745 8.477542 8.208135 Zapotidine HMDB:HMDB30383 C 7H 9N 3S 167.1 9.57 0.35 Isopyridoxal_RT3 8.318203 8.281605 8.18773 8.637066 8.184274 7.95581 8.493822 8.428384 8.389275 8.559376 8.685921 8.5745 8.477542 8.208135 Isopyridoxal_RT3 HMDB:HMDB04290 C 8H 9NO 3 167.1 9.62 0.13 N2-Succinoylarginine_RT2 7.981978 7.899986 8.116025 8.147513 8.433851 8.250639 7.753973 7.815805 8.736257 8.773888 8.766774 8.41727 8.635398 8.70643 8.019836 N2-Succinoylarginine_RT2 HMDB:HMDB32764 C 10H 18N 4O 5 274.1 9.84 0 Geniposidic acid_RT1 8.019663 7.986557 8.469074 8.515524 8.486581 8.042074 7.931991 7.59166 7.769113 7.512972 7.638408 8.198422 7.69485 8.137646 7.704769 8.21299 7.488662 7.39748 7.506298 7.42948 Geniposidic acid_RT1 CASNO:27741-01-1 C 16H 22O 10 374.1 7.58 0 Phthalic acid_RT3 7.55953 7.675201 7.431595 7.772595 7.435368 7.387772 7.78061 7.296432 7.594193 7.646309 7.747859 7.48635 7.235784 7.258652 Phthalic acid_RT3 HMDB:HMDB02107 C 8H 6O 4 166 8.38 0.25 8-Hydroxyluteolin 8-glucoside 3'-sulfate_RT2 7.651383 7.786931 7.742671 7.910909 7.580056 7.495475 5.832701 7.491213 6.957185 7.353248 7.424393 6.940229 8-Hydroxyluteolin 8-glucoside 3'-sulfate_RT2 HMDB:HMDB37596 C 21H 20O 15S 544.1 11.46 0 (R) 2,3-Dihydroxy-3-methylvalerate_RT8 8.107191 7.759964 7.767875 7.716909 7.765846 7.998615 8.10628 (R) 2,3-Dihydroxy-3-methylvalerate_RT8 HMDB:HMDB12140 C 6H 12O 4 148.1 9.61 0.6 halosterol A_RT1 8.329106 7.560831 halosterol A_RT1 INCHIKEY:LXRLKMAYPPIRJM-GACZPLPESA-N C 29H 48O 2 428.4 0.82 0.38 6,10-octadecadiynoic acid_RT1 8.908308 8.950802 8.9708 9.015548 8.870549 9.09911 7.929387 7.889863 8.827446 8.325706 8.15736 8.810109 8.497029 9.084795 8.596776 8.829754 9.263427 9.281331 8.314504 8.453402 8.341381 8.606342 8.430304 8.273866 6,10-octadecadiynoic acid_RT1 INCHIKEY:PHGMAGAJZJGCBD-UHFFFAOYSA-N C 18H 28O 2 276.2 1.43 0.11 Etodolac acyl glucuronide_RT2 8.016589 6.174814 5.424073 6.518288 7.992992 7.993165 6.391343 7.955271 7.872714 8.660359 8.478092 6.017006 8.403334 8.042565 8.060906 6.568302 8.175774 6.427559 7.267146 8.754942 8.406842 8.665407 Etodolac acyl glucuronide_RT2 HMDB:HMDB60916 C 23H 29NO 9 463.2 7.2 0.15 Ribalinium 8.133313 8.077955 8.345474 7.569378 8.296677 8.143467 6.488632 5.514714 5.898199 5.526875 6.506321 8.027412 8.150197 7.906053 8.086073 7.731876 8.089673 6.583697 6.030915 6.765224 Ribalinium HMDB:HMDB33346 C 16H 20NO 4 290.1 8.46 0 Enigmol_RT1 7.525494 8.162992 7.396781 7.603724 Enigmol_RT1 INCHIKEY:CILLLUONWCSDCK-BZSNNMDCSA-N C 18H 39NO 2 301.3 1.42 0.55 (5Z,9E,14Z)-icosa-5,9,14-trienoic acid_RT2 7.764167 7.480974 7.675818 7.864559 7.799506 7.939713 6.348857 6.442526 5.992306 6.833351 7.482558 7.496402 (5Z,9E,14Z)-icosa-5,9,14-trienoic acid_RT2 INCHIKEY:WTIGEPZSNQRUPU-SXOPFSEXSA-N C 20H 34O 2 306.3 1.43 0 (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside]_RT1 8.589418 9.219699 8.44155 8.544325 8.661849 8.509808 8.430369 8.211434 (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside]_RT1 HMDB:HMDB40687 C 39H 62O 18 818.4 1.45 0.4 Phenylmethylglycidic ester_RT2 7.710633 7.485034 7.693406 7.50051 7.108027 7.659358 7.197165 6.308433 Phenylmethylglycidic ester_RT2 HMDB:HMDB31729 C 12H 14O 3 206.1 2.55 0 Dihydroferulic acid 4-O-glucuronide_RT2 8.249868 8.254536 8.20122 8.653441 8.556152 7.984276 7.68414 7.636084 7.496234 6.855026 6.132916 Dihydroferulic acid 4-O-glucuronide_RT2 HMDB:HMDB41723 C 16H 20O 10 372.1 3.16 0 N-.alpha.-(tert-Butoxycarbonyl)-L-Histidine_RT1 9.432242 9.414456 9.538465 9.521048 9.379512 9.496703 9.284263 9.216348 9.314405 9.407712 9.38695 9.654861 9.435133 9.523744 9.347035 9.283739 9.480577 9.522755 9.343575 9.37898 9.281411 9.25749 9.205849 9.179634 N-.alpha.-(tert-Butoxycarbonyl)-L-Histidine_RT1 CASNO:17791-52-5 C 11H 17N 3O 4 255.1 1.55 0.01 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate_RT1 7.613135 7.569634 7.416306 7.625371 7.335783 7.630762 7.044155 7.108944 7.384872 7.304076 7.540205 7.609337 7.318419 7.08249 7.565326 7.53982 7.252787 7.236714 7.198298 7.032849 7.224083 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate_RT1 HMDB:HMDB06954 C 8H 7NO 4 181 1.63 0.01 Kaempferol 3-(6G-malonylneohesperidoside)_RT2 8.33118 Kaempferol 3-(6G-malonylneohesperidoside)_RT2 INCHIKEY:JTOOPMHFLOLUPJ-FAUKXPETSA-N C 30H 32O 18 680.2 9.41 0.34 Prunin 6''-O-gallate 7.957843 7.632736 7.356294 7.915411 7.831134 7.42724 5.734536 6.398209 7.716046 7.798404 7.496322 7.41832 7.195584 7.39189 Prunin 6''-O-gallate HMDB:HMDB37582 C 28H 26O 14 586.1 9.33 0 Riesling acetal_RT2 7.429594 7.920474 8.558867 7.056876 7.295687 7.493576 6.066338 6.08138 8.098079 7.968537 8.403709 6.980957 6.98071 7.414358 6.524283 5.46033 5.584599 Riesling acetal_RT2 HMDB:HMDB37562 C 13H 22O 3 226.2 2.6 0 5,2',3'-Trihydroxy-7-methoxyflavanone_RT1 7.193944 5.275319 6.798035 6.558981 7.148744 7.831283 6.491437 7.332494 6.932986 7.489127 8.815622 7.521852 7.603213 7.933434 6.109275 7.496769 7.231386 6.757258 7.171037 7.302733 7.798883 5,2',3'-Trihydroxy-7-methoxyflavanone_RT1 INCHIKEY:WNVIBRHBJSWDLA-UHFFFAOYSA-N C 16H 14O 6 302.1 7.72 0.06 Piperacillin_RT1 7.437401 7.930297 7.685477 7.720738 7.704567 7.640117 9.17712 9.179217 8.825471 8.559342 9.754282 8.386202 7.056293 7.138166 7.313297 8.21055 8.169323 7.843649 9.215713 8.878648 8.678919 8.138238 Piperacillin_RT1 CASNO:61477-96-1 C 23H 27N 5O 7S 517.2 9.29 0 [10]-Gingerdione_RT3 8.20435 [10]-Gingerdione_RT3 HMDB:HMDB29475 C 21H 32O 4 348.2 3.41 0.34 Cluster of Octanoylglucuronide_RT2 5.13636 4.970469 5.288165 6.00254 7.208278 6.868323 7.623798 7.87594 7.587416 7.10003 7.110427 7.123951 8.077755 7.071154 7.183775 7.782223 8.417718 8.426144 8.209559 Cluster of Octanoylglucuronide_RT2 HMDB:HMDB10347 C 14H 24O 8 320.1 9.37 0.01 Octanoylglucuronide_RT2 5.13636 4.970469 6.868323 7.623798 7.87594 7.587416 7.10003 6.715911 6.649989 7.071154 7.183775 7.782223 8.417718 8.426144 8.209559 Octanoylglucuronide_RT2 HMDB:HMDB10347 C 14H 24O 8 320.1 9.37 0.01 Hildgardtene_RT2 4.970469 5.288165 7.208278 6.868323 7.623798 7.87594 7.587416 6.88628 6.946271 7.071154 7.183775 7.782223 Hildgardtene_RT2 INCHIKEY:VVPMOJMAMXGTAR-ZENAZSQFSA-N C 21H 20O 3 320.1 9.8 0.4 N-{1(R)-[(1,2-Dihydro-1-methylsulfonylspiro[3H-indole-3,4'-piperidin]-1'-yl)carbonyl]-2-phenylbutyl}-2-hydroxyamino-2-methylpropanamide 7.45755 7.341794 7.319336 7.597375 7.437748 7.6794 7.546756 7.664195 N-{1(R)-[(1,2-Dihydro-1-methylsulfonylspiro[3H-indole-3,4'-piperidin]-1'-yl)carbonyl]-2-phenylbutyl}-2-hydroxyamino-2-methylpropanamide CASNO:362047-40-3 C 28H 38N 4O 5S 542.3 8.14 0.2 alpha-Santal-10-en-12-ol_RT24 8.538159 alpha-Santal-10-en-12-ol_RT24 HMDB:HMDB34940 C 15H 24O 220.2 29.02 0.34 Dideoxymycobactin 7.379728 5.372409 6.978324 7.35132 7.653008 7.00076 7.691322 7.305775 7.201689 Dideoxymycobactin INCHIKEY:JLBSVDZUWJLOCF-ZLKQSCCRSA-N C 47H 75N 5O 8 837.6 9.17 0.19 2-((4,6-Dimethyl-2-pyrimidinyl)thio)-N-(3-nitrophenyl)acetamide_RT2 7.686107 7.878948 7.815483 8.4235 8.4675 7.799036 8.112902 8.200726 8.277508 8.248083 8.186593 8.15497 7.852127 7.901451 7.86722 8.430834 8.136776 8.629081 7.993413 8.229898 8.146293 8.315205 8.192108 8.228468 2-((4,6-Dimethyl-2-pyrimidinyl)thio)-N-(3-nitrophenyl)acetamide_RT2 CASNO:298218-02-7 C 14H 14N 4O 3S 318.1 8.07 0.02 NCGC00180160-02!2-(3,4-dimethoxyphenoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol_RT7 7.005635 7.910366 7.599144 7.812061 7.26868 7.886376 8.091207 8.169224 7.921191 8.162937 NCGC00180160-02!2-(3,4-dimethoxyphenoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol_RT7 INCHIKEY:BUKNGVJDVSRYIT-UHFFFAOYSA-N C 19H 28O 12 448.2 10.3 0.59 Gravolenic acid_RT1 5.246982 8.384027 7.50746 6.585706 8.368244 8.382028 8.279347 8.185394 8.336813 8.275705 8.411741 8.309685 8.396589 Gravolenic acid_RT1 HMDB:HMDB33884 C 14H 16O 6 280.1 6.83 0 TRH, free acid_RT1 6.064711 5.67084 7.099718 5.501946 5.861531 TRH, free acid_RT1 CASNO:24769-58-2 C 16H 21N 5O 5 363.2 7.7 0.63 O-Succinyl-L-homoserine_RT2 8.187659 8.404458 8.23097 8.155645 8.359968 7.469975 5.808217 5.557367 7.95321 7.598264 8.147417 6.305155 8.441091 5.529054 8.780686 7.553364 6.359257 8.127012 7.410119 6.190007 O-Succinyl-L-homoserine_RT2 CASNO:1492-23-5 C 8H 13NO 6 219.1 2.01 0.26 NCGC00380374-01!2,3,4-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-(2-methylpropanoyloxy)hexanedioic acid 7.593613 7.719573 8.153347 8.206014 7.656374 7.026767 7.911207 7.536437 7.695231 7.422694 6.252117 6.61786 NCGC00380374-01!2,3,4-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-(2-methylpropanoyloxy)hexanedioic acid INCHIKEY:RIVNVLITMUKUQK-HSKKGTKSSA-N C 37H 34O 18 766.2 9.41 0 SQDG 27:1_RT3 8.049651 8.121448 8.682746 7.763427 7.869278 SQDG 27:1_RT3 INCHIKEY:NFEGRVIWNRWJBD-GEVGYRGUSA-N C 36H 66O 12S 722.4 7.21 0.08 Dihydrocaffeic acid 3-O-glucuronide_RT2 7.69008 7.746268 7.551712 8.2725 7.679175 7.625097 7.257063 6.969645 6.931411 7.062246 6.80094 7.10324 7.305307 7.614189 6.906054 7.038264 6.712813 6.704668 6.569152 6.914999 Dihydrocaffeic acid 3-O-glucuronide_RT2 HMDB:HMDB41720 C 15H 18O 10 358.1 9.34 0.01 Enterocin L50_RT2 7.573246 9.015106 7.909372 9.331769 8.608427 8.961655 9.647223 8.606298 9.577625 8.73162 8.347605 8.310597 8.78532 8.041155 7.55219 8.170547 8.805717 9.009156 Enterocin L50_RT2 HMDB:HMDB38285 C 30H 33Cl 2F 3N 2O 2 580.2 9.88 0.13 Caffeoyl C1-glucuronide_RT2 5.861921 6.255934 5.72014 8.298203 7.431819 7.719421 Caffeoyl C1-glucuronide_RT2 HMDB:HMDB41709 C 15H 16O 10 356.1 9.73 0.08 Muricatenol 8.071534 7.955215 7.842564 7.950824 7.75732 8.15176 6.946292 6.690459 6.570642 7.155765 7.199769 5.945669 7.158741 7.334262 7.328466 7.479747 7.848789 7.879501 6.814074 6.444575 6.997702 6.673997 6.788436 6.659618 Muricatenol HMDB:HMDB35900 C 37H 68O 6 608.5 1.38 0 Symmetric dimethylarginine_RT1 6.557952 7.158478 7.189186 7.81515 7.653387 7.141478 6.589894 7.029446 7.0097 7.194746 7.853719 8.005363 7.403136 Symmetric dimethylarginine_RT1 HMDB:HMDB03334 C 8H 18N 4O 2 202.1 13.1 0.03 Dihydrocubebin_RT1 7.195326 6.416162 6.034194 5.990033 7.35395 7.020353 7.928696 8.181261 7.697493 8.381024 7.593349 7.890144 6.813501 5.616335 6.638389 6.859986 6.003772 8.082437 7.662422 7.576363 7.491901 6.520056 7.221275 Dihydrocubebin_RT1 HMDB:HMDB30709 C 20H 22O 6 358.1 1.45 0.09 2-acetoxy-6-pentadecylbenzoic acid_RT4 7.915604 8.528262 2-acetoxy-6-pentadecylbenzoic acid_RT4 INCHIKEY:ZKWZWUUWZMUNAN-UHFFFAOYSA-N C 24H 38O 4 390.3 2.61 0.87 Kaempferol 3-(6''-sulfatogetiobioside) 8.090533 8.043945 8.378723 8.021577 7.871679 7.435339 7.548529 7.060631 7.416667 7.198173 6.886156 6.764455 7.726151 7.80725 8.135441 7.678914 7.994432 7.547897 7.042702 7.257825 7.205992 7.319714 7.197364 7.425945 Kaempferol 3-(6''-sulfatogetiobioside) INCHIKEY:VTJKDBCZBBPNIM-OMDDSJMVSA-N C 27H 30O 19S 690.1 10.07 0 5-Megastigmen-7-yne-3,9-diol 3-glucoside_RT3 7.329657 5-Megastigmen-7-yne-3,9-diol 3-glucoside_RT3 HMDB:HMDB32842 C 19H 30O 7 370.2 3.41 0.34 Dihydro-2,4-dimethyl-6-(1-methylpropyl)-4H-1,3,5-dithiazine_RT2 8.025088 7.895469 Dihydro-2,4-dimethyl-6-(1-methylpropyl)-4H-1,3,5-dithiazine_RT2 HMDB:HMDB40336 C 9H 19NS 2 205.1 5.08 0.6 Mimosine 6.474051 6.721069 7.195261 7.301338 7.301264 7.719258 7.764737 7.713026 7.540519 7.431019 7.247539 7.927228 7.612585 7.689877 7.408091 7.991174 7.512564 6.929243 7.746948 6.266376 5.958477 Mimosine HMDB:HMDB15188 C 8H 10N 2O 4 198.1 9.48 0.28 Luteorin 7-(2''-sulfatoglucoside)_RT7 8.4516 8.446503 8.238828 8.304582 8.576938 9.051455 8.27654 8.679898 8.522369 Luteorin 7-(2''-sulfatoglucoside)_RT7 INCHIKEY:RADMEXUHLCJBEW-NFRVFMFJSA-N C 21H 20O 14S 528.1 13.44 0.33 Val-Phe_RT1 8.559916 8.296764 8.379951 7.75243 8.1378 8.319706 7.904821 7.432155 7.841451 8.124476 8.89041 8.087601 8.382958 8.638136 7.668643 7.814136 Val-Phe_RT1 INCHIKEY:GJNDXQBALKCYSZ-UHFFFAOYSA-N C 14H 20N 2O 3 264.1 1.93 0.7 N'-Hydroxyneosaxitoxin_RT1 7.640955 9.089956 8.755574 7.247342 7.37495 8.916382 7.571116 7.490438 7.217351 8.880336 8.803309 6.109431 5.860806 7.763439 6.021776 N'-Hydroxyneosaxitoxin_RT1 HMDB:HMDB33665 C 10H 17N 7O 6 331.1 8.46 0 1-Heptanamine_RT3 7.813502 7.143726 1-Heptanamine_RT3 CASNO:111-68-2 C 7H 17N 115.1 8.1 0.05 Irbesartan_RT2 6.050786 7.775208 Irbesartan_RT2 CASNO:138402-11-6 C 25H 28N 6O 428.2 14.04 0.14 Pirbuterol_RT1 9.163063 8.994711 9.138513 Pirbuterol_RT1 HMDB:HMDB15407 C 12H 20N 2O 3 240.1 7.85 0.09 3-Hydroxy-4,6-heptadiyne-1-yl 1-glucoside_RT1 6.502769 8.035839 3-Hydroxy-4,6-heptadiyne-1-yl 1-glucoside_RT1 HMDB:HMDB38964 C 13H 18O 7 286.1 6.1 0.73 3,12-Dioxochola-4,6-dien-24-oic Acid_RT1 6.497833 7.303083 7.898573 6.785363 7.660767 7.466294 8.051861 6.335419 7.279015 7.244387 7.144414 7.715276 8.008616 8.084881 3,12-Dioxochola-4,6-dien-24-oic Acid_RT1 INCHIKEY:OBYHHNYIYZTXCE-ZITKWAPYSA-N C 24H 32O 4 384.2 17.81 0 octadecyl butyrate 7.414297 7.221268 7.181292 7.267052 7.360468 7.447052 6.089006 7.252537 7.544698 7.577559 7.192609 7.147784 7.678078 7.44994 7.336224 7.803594 7.510859 7.846666 7.612875 7.613564 6.868782 5.384729 5.468742 octadecyl butyrate INCHIKEY:VTTIDPAZLXIGNF-UHFFFAOYSA-N C 22H 44O 2 340.3 1.09 0.03 Okanin 4'-alpha-L-arabinofuranosyl-(1->4)-glucoside_RT4 9.105848 8.383496 8.367747 8.387321 8.515965 9.036113 Okanin 4'-alpha-L-arabinofuranosyl-(1->4)-glucoside_RT4 INCHIKEY:SEQPKCVUFRCYSE-DAFODLJHSA-N C 26H 30O 15 582.2 10.02 0.36 Caffeoyl aspartic acid_RT2 6.997758 7.092801 7.268106 7.164648 7.346954 7.370727 7.709858 7.91831 7.740202 7.887774 8.02816 7.726859 7.046472 7.252415 7.127141 7.514533 7.759027 7.604188 7.598537 8.243218 8.121314 8.191038 8.251874 8.096632 Caffeoyl aspartic acid_RT2 HMDB:HMDB29294 C 13H 13NO 7 295.1 10.37 0 Maleic acid 8.824989 8.838547 8.713197 8.623082 8.643788 8.919922 8.576967 8.337106 8.487599 8.090585 8.394533 8.298586 8.685909 8.883204 8.586843 8.954506 8.787456 8.867769 8.708016 8.820511 8.603754 8.457487 8.6909 8.293708 Maleic acid CASNO:110-16-7 C 4H 4O 4 116 10.42 0 Dihydrolipoamide_RT1 7.541079 7.573018 7.651447 7.254696 7.841359 8.204358 7.29084 6.384721 7.978368 7.872805 7.629319 5.718854 7.885958 7.28878 7.369444 7.523368 7.227677 7.453108 7.572691 6.560291 7.275724 7.357215 Dihydrolipoamide_RT1 HMDB:HMDB00985 C 8H 17NOS 2 207.1 9.31 0.6 Tetradecylamine_RT2 7.434864 7.781623 7.756955 7.770135 7.363112 Tetradecylamine_RT2 CASNO:2016-42-4 C 14H 31N 213.2 2.5 0.22 D-erythro-L-galacto-Nonulose_RT1 9.572699 9.245653 7.735441 8.118813 8.041054 8.642515 10.38079 10.40134 7.492026 10.41284 10.79355 7.516297 7.152609 8.535491 7.198347 7.965565 8.411735 8.466805 7.417845 7.33022 6.59143 6.956152 10.81314 10.5665 D-erythro-L-galacto-Nonulose_RT1 HMDB:HMDB29955 C 9H 18O 9 270.1 9.44 0.21 2-O-beta-D-Glucopyranuronosyl-D-mannose_RT4 8.800012 8.837802 8.84228 9.054855 9.194182 9.153153 8.503456 8.718678 9.231893 9.033757 9.22947 9.18269 8.785856 8.672067 8.411991 8.731671 2-O-beta-D-Glucopyranuronosyl-D-mannose_RT4 HMDB:HMDB39722 C 12H 20O 12 356.1 10.67 0 MLS001032339-01!2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide 7.251267 7.042593 7.112064 7.166172 7.145782 6.943132 7.550181 6.217852 6.651907 6.987095 7.587217 6.702255 6.968481 6.464296 7.420455 6.695499 MLS001032339-01!2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide INCHIKEY:AVRYCXOFHOCUBP-UHFFFAOYSA-N C 21H 24N 2O 7S 448.1 8.8 0.04 Docosanedioic acid_RT4 8.681475 8.72849 8.646693 8.559146 8.531837 8.696804 8.610082 8.658712 8.483912 8.319787 Docosanedioic acid_RT4 INCHIKEY:DGXRZJSPDXZJFG-UHFFFAOYSA-N C 22H 42O 4 370.3 20.13 0.72 12,13-dihydroxy-11-methoxy-9-octadecenoic acid 6.267692 6.629558 6.443471 6.345373 7.077088 7.254344 7.020037 6.950477 7.692428 7.673069 7.7583 8.144032 7.129058 7.526484 7.412652 7.724392 7.756299 6.96168 7.369661 7.654682 7.491566 8.194025 8.350538 7.593215 12,13-dihydroxy-11-methoxy-9-octadecenoic acid INCHIKEY:VLWJNSLOMXQTLE-SDNWHVSQSA-N C 19H 36O 5 344.3 1.44 0 3-Caffeoylpelargonidin 5-glucoside_RT3 8.248856 8.051396 3-Caffeoylpelargonidin 5-glucoside_RT3 HMDB:HMDB38087 C 30H 27O 13 595.1 13.39 0.56 1beta,25-dihydroxy-22-oxavitamin D3 / 1beta,25-dihydroxy-22-oxacholecalciferol_RT2 8.08317 7.971363 7.676093 7.863496 7.880122 1beta,25-dihydroxy-22-oxavitamin D3 / 1beta,25-dihydroxy-22-oxacholecalciferol_RT2 INCHIKEY:DTXXSJZBSTYZKE-MPEABVJYSA-N C 26H 42O 4 418.3 8.9 0.42 Ser-Ile-Arg 5.374131 7.156798 6.947622 7.056922 7.382683 8.358455 7.25113 5.694834 6.439653 5.328015 5.253298 7.129664 8.179027 6.999526 7.558883 7.171917 7.111917 Ser-Ile-Arg INCHIKEY:YIUWWXVTYLANCJ-UHFFFAOYSA-N C 15H 30N 6O 5 374.2 9.3 0 NCGC00347387-02!1,3,6-trihydroxy-5-methoxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one_RT2 6.425949 7.279352 7.59626 5.691152 NCGC00347387-02!1,3,6-trihydroxy-5-methoxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one_RT2 INCHIKEY:MTQVPZUZBBTLNO-HSLVGEKZSA-N C 20H 20O 11 436.1 7.39 0.16 MLS000059188-01!2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide5234-68-4_RT1 7.55496 7.580814 7.573198 7.662626 7.440734 7.586098 7.513718 7.440136 7.605795 7.614199 7.295177 7.446802 7.431636 7.523517 7.484031 7.625264 7.64993 7.5021 7.588126 7.529093 7.372062 7.403227 7.228222 MLS000059188-01!2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide5234-68-4_RT1 INCHIKEY:GYSSRZJIHXQEHQ-UHFFFAOYSA-N C 12H 13NO 2S 235.1 1.62 0.07 NCGC00380091-01![2,6-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-3-en-1-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate_RT4 7.45024 8.338144 7.483791 7.009741 6.580287 5.324984 7.583765 7.63403 7.560537 6.615656 NCGC00380091-01![2,6-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-3-en-1-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate_RT4 INCHIKEY:HRTKMOMTMZCGLF-QHHAFSJGSA-N C 21H 26O 12 470.1 8.91 0 Cyclotrisiloxane, hexamethyl-_RT6 7.815491 8.538825 7.56372 7.813058 7.777076 7.557576 8.04474 7.943771 7.969745 7.287871 7.88834 7.866921 7.789038 5.631012 7.707615 7.672993 7.74566 8.324494 Cyclotrisiloxane, hexamethyl-_RT6 CASNO:541-05-9 C 6H 18O 3Si 3 222.1 20.58 0.14 lysoPC 18:2_RT3 8.292236 lysoPC 18:2_RT3 INCHIKEY:AXFAVZQXPFQIEI-IXPSVHCVNA-N C 26H 50NO 7P 519.3 3.41 0.34 4,6,4'-Trihydroxyaurone_RT1 6.118061 8.332827 7.949312 8.330873 8.26902 6.398853 6.190983 6.910687 4,6,4'-Trihydroxyaurone_RT1 INCHIKEY:ACGXIFQKQYZLOU-UHFFFAOYSA-N C 15H 10O 5 270.1 7.28 0.01 Oxypinnatanine_RT1 7.198532 7.459703 7.157291 7.525913 7.470512 8.089851 7.810229 7.431696 7.588411 7.680793 8.203724 7.959851 7.834904 7.070993 7.233885 7.217274 7.165198 7.415105 7.726696 7.435325 7.332309 7.575606 7.944072 7.769919 Oxypinnatanine_RT1 HMDB:HMDB29403 C 10H 16N 2O 6 260.1 8.7 0.03 methyl 6,8-epidioxy-5,15-dihydroperoxy-9,11,13-eicosatrienoate_RT3 6.933785 methyl 6,8-epidioxy-5,15-dihydroperoxy-9,11,13-eicosatrienoate_RT3 INCHIKEY:AWZPWRYFAAHRSV-NABOWOGOSA-N C 21H 34O 8 414.2 6.12 0.34 Leu-Gly_RT5 9.929302 9.824183 7.221577 7.319332 Leu-Gly_RT5 CASNO:686-50-0 C 8H 16N 2O 3 188.1 8.54 0.73 N-Lactoyl ethanolamine_RT4 7.669268 7.998092 7.63685 7.809032 8.221688 8.091176 7.907533 7.623895 7.599833 7.707438 7.97681 8.426148 N-Lactoyl ethanolamine_RT4 HMDB:HMDB32356 C 5H 11NO 3 133.1 9.82 0.11 iodovulone I_RT2 7.780982 8.298803 6.309108 8.152861 5.955628 8.032358 8.080562 7.307686 7.510608 7.733691 6.577495 7.452937 5.969633 7.753609 6.507896 7.664812 7.518954 7.163255 6.589928 7.415262 7.867404 7.194819 iodovulone I_RT2 INCHIKEY:WBVIHDHLOOPYQN-DJKWDOPVSA-N C 21H 29IO 4 472.1 9.61 0.87 1-Dodecanamine_RT4 8.734118 1-Dodecanamine_RT4 CASNO:124-22-1 C 12H 27N 185.2 5.6 0.34 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid_RT4 7.732286 7.883881 7.717863 8.213802 8.21874 8.588653 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid_RT4 HMDB:HMDB41679 C 11H 14O 5 226.1 3.68 0.63 Methyl n-acetylanthranilate 7.522726 7.433192 8.015581 6.589677 6.530933 6.819813 5.789124 7.41496 7.164491 6.238038 7.787723 5.374646 7.422614 8.069767 8.164407 7.626692 8.079006 7.862633 6.962117 7.953947 8.173823 7.374099 7.706086 7.125224 Methyl n-acetylanthranilate HMDB:HMDB32388 C 10H 11NO 3 193.1 7.99 0.03 Val-Gln_RT2 8.270972 8.384555 8.173054 8.31931 7.871119 7.704743 8.516398 8.683037 8.191728 8.658948 Val-Gln_RT2 INCHIKEY:XXDVDTMEVBYRPK-UHFFFAOYSA-N C 10H 19N 3O 4 245.1 8.09 0.26 Okanin 4-methyl ether 3'-glucoside_RT2 7.433932 7.576081 7.709022 8.186981 7.92643 7.962563 Okanin 4-methyl ether 3'-glucoside_RT2 INCHIKEY:YJCFSVZBHCWGJL-GORDUTHDSA-N C 22H 24O 11 464.1 9.69 0 NCGC00169327-02!3-(6-methoxy-1,3-benzodioxol-5-yl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one_RT3 7.811251 8.165664 8.504421 8.323636 7.774948 7.844826 8.071939 7.956229 NCGC00169327-02!3-(6-methoxy-1,3-benzodioxol-5-yl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one_RT3 INCHIKEY:GIWDXQUHEWOAQO-DODNOZFWSA-N C 23H 22O 11 474.1 8.94 0.46 Ribonic acid_RT4 9.055109 9.098839 9.180369 9.034873 9.631396 9.287967 9.220654 9.72221 8.936308 9.117372 8.993805 9.377985 Ribonic acid_RT4 HMDB:HMDB00867 C 5H 10O 6 166 9.53 0.1 Gentiobiosyl 2-methyl-6-oxo-2E,4E-heptadienoate_RT2 6.974242 7.112727 5.581594 8.018052 7.338465 7.147057 7.373415 7.507965 Gentiobiosyl 2-methyl-6-oxo-2E,4E-heptadienoate_RT2 HMDB:HMDB32134 C 20H 30O 13 478.2 4.83 0.07 6-methyl lauric acid 7.241731 6.987128 6.867239 7.343918 6.810347 7.144175 5.590916 6.39673 6.598442 6.927775 6.189833 6.869749 7.643587 7.00446 6.39772 6.882866 6.923328 6.813296 7.042758 6.749566 6.191676 6.39832 6.039303 6-methyl lauric acid INCHIKEY:HOVCITDPJUCZHG-UHFFFAOYSA-N C 13H 26O 2 214.2 1.43 0 Hexyl 3-methylbutanoate_RT2 8.765534 8.686522 8.741381 8.844107 8.543422 8.77588 8.455893 8.599163 8.523912 8.92378 8.573564 8.545532 8.990275 8.557949 8.74409 8.778381 8.580341 8.425098 8.596379 8.298224 8.401007 Hexyl 3-methylbutanoate_RT2 HMDB:HMDB32044 C 11H 22O 2 186.2 18 0.27 Humilixanthin_RT3 5.807433 7.264617 6.763035 5.278704 6.887284 6.586747 7.096764 6.088458 7.349761 6.821741 5.920063 5.8484 6.109736 6.496501 5.380975 6.602866 5.893943 Humilixanthin_RT3 HMDB:HMDB39123 C 14H 18N 2O 7 326.1 10.53 0.12 L-2-Amino-3-(1-pyrazolyl)propanoic acid_RT3 9.17944 9.324586 9.513978 9.535822 9.690796 9.811911 10.16516 9.334322 9.608039 9.87163 10.11672 10.20243 10.46844 10.05847 9.698671 L-2-Amino-3-(1-pyrazolyl)propanoic acid_RT3 HMDB:HMDB34267 C 6H 9N 3O 2 155.1 13.51 0.01 5,7-Dihydroxy-3',4'-dimethoxy-8-(3-hydroxy-3-methylbutyl)-isoflavone 7-glucoside 6.175955 6.408922 7.103283 7.013061 6.605287 6.8051 7.15059 6.132227 5.912154 7.530455 7.463465 6.839827 6.533882 5.380023 6.34893 6.208004 6.42545 6.857833 6.12776 6.891752 5,7-Dihydroxy-3',4'-dimethoxy-8-(3-hydroxy-3-methylbutyl)-isoflavone 7-glucoside HMDB:HMDB34812 C 28H 34O 12 562.2 7.14 0.3 Kanokoside A_RT1 7.539599 Kanokoside A_RT1 HMDB:HMDB35635 C 21H 32O 12 476.2 6.42 0.34 Gentiotriose_RT5 9.92009 10.16869 10.13234 9.348563 Gentiotriose_RT5 HMDB:HMDB29910 C 18H 32O 16 504.2 10.82 0.12 3,4,2',4',6',beta-Hexahydroxychalcone 2'-glucoside_RT5 7.375707 5.742522 8.478531 3,4,2',4',6',beta-Hexahydroxychalcone 2'-glucoside_RT5 INCHIKEY:AXEJJDWPMKPXLE-PJLDDUQVSA-N C 21H 22O 12 466.1 11.41 0.43 Pseudobaptigenin 7-O-laminaribioside 6.976736 7.51451 7.697651 7.301023 7.384487 7.353253 7.478123 7.130816 7.663723 6.239779 Pseudobaptigenin 7-O-laminaribioside INCHIKEY:MVXVJUZTOCOJJR-GVNZUPFMSA-N C 28H 30O 15 606.2 9.18 0 Phosphonic acid, (2-chloroethyl)-_RT8 9.029915 9.292578 9.093752 8.240033 8.108386 8.439608 8.901215 8.142276 8.568659 Phosphonic acid, (2-chloroethyl)-_RT8 CASNO:16672-87-0 C 2H 6ClO 3P 144 13.25 0.41 Glycerol tripropanoate 7.619459 7.849014 8.128486 7.708798 8.223761 7.892513 7.144611 6.408468 6.980083 6.84904 7.150971 6.459341 7.923284 7.806792 7.97336 7.875419 7.942234 7.907845 7.074402 6.864426 7.064465 6.86177 7.255431 6.835711 Glycerol tripropanoate HMDB:HMDB32857 C 12H 20O 6 260.1 10.21 0 .alpha.-D-Mannose pentaacetate 7.926742 7.905687 7.812018 7.571619 7.729715 8.070091 7.536166 7.570178 7.856637 7.811725 7.350656 7.075004 8.050979 7.923936 7.703914 7.36383 .alpha.-D-Mannose pentaacetate CASNO:4163-65-9 C 16H 22O 11 390.1 9.59 0.2 MLS000859968-01!(+/-)-8-Hydroxy-2-(dipropylamino)tetralin hydrobromide_RT3 8.307295 6.33789 5.727108 7.077271 6.973794 6.803994 6.373856 6.802201 7.322602 6.972458 6.956652 7.149161 7.080007 8.48997 6.968568 6.538429 7.133644 7.15891 7.556346 5.915603 MLS000859968-01!(+/-)-8-Hydroxy-2-(dipropylamino)tetralin hydrobromide_RT3 INCHIKEY:BATPBOZTBNNDLN-UHFFFAOYSA-N C 16H 26BrNO 327.1 9.06 0.32 Neryl arabinofuranosyl-glucoside_RT1 7.341919 7.501812 7.669579 7.489422 7.511936 7.605684 6.419123 7.001564 6.636534 6.901004 6.329364 7.192023 6.703086 7.064929 6.781891 6.895341 7.091955 5.67778 6.790792 7.199812 6.60534 6.709447 6.708388 Neryl arabinofuranosyl-glucoside_RT1 HMDB:HMDB29348 C 21H 36O 10 448.2 1.45 0.02 3,3'-Bisjuglone_RT2 7.712698 7.970638 8.056756 8.262531 7.986802 8.304537 8.712657 8.815911 8.587622 8.706702 8.415552 8.482002 8.699586 8.77616 8.528214 8.463185 8.711179 8.82108 8.217282 9.031786 8.656282 8.481411 8.80068 8.797225 3,3'-Bisjuglone_RT2 HMDB:HMDB33936 C 20H 10O 6 346 11.06 0 Viviparum A_RT4 7.593494 7.547043 7.130271 7.433895 7.444371 7.692529 7.389355 6.238398 7.229173 6.082211 7.353994 7.188504 7.214027 6.839402 7.245758 6.919289 6.790713 7.372385 6.775555 6.237131 Viviparum A_RT4 INCHIKEY:PUBATSIVPMFSBJ-JGDVJGOSSA-N C 23H 22O 11 474.1 9.47 0 di-Hydroxymelatonin_RT4 8.742643 8.888112 8.691548 9.124044 8.938722 9.408713 9.913301 9.839329 9.799071 9.88113 10.31157 9.82169 9.450401 9.501932 9.246164 9.672903 9.882429 9.98201 9.532417 9.911004 9.350319 9.920089 9.883308 9.951372 di-Hydroxymelatonin_RT4 HMDB:HMDB61136 C 13H 16N 2O 4 264.1 10.14 0 D-erythro-L-galacto-Nonulose_RT2 7.502767 7.598513 7.34254 7.690691 7.895211 8.296606 7.912809 7.864304 7.926262 7.665401 10.62741 7.668414 7.55839 7.58681 8.414844 7.597208 8.78422 7.687557 7.888325 7.762229 7.798666 8.407108 8.405395 8.018342 D-erythro-L-galacto-Nonulose_RT2 HMDB:HMDB29955 C 9H 18O 9 270.1 10.55 0.51 Neoplathymenin_RT1 7.033655 7.595284 7.565458 5.933371 6.752316 5.222469 Neoplathymenin_RT1 INCHIKEY:AMYJBIWKBSTSMQ-HNQUOIGGSA-N C 15H 12O 6 288.1 2.76 0 2',4',5,7,8-Pentahydroxyisoflavone_RT2 10.09789 9.98625 8.07798 8.01154 9.328939 8.55893 6.6724 5.810485 7.063467 7.401202 7.026276 7.068154 7.060663 7.469907 7.496204 7.31285 6.975198 7.559237 7.068231 2',4',5,7,8-Pentahydroxyisoflavone_RT2 HMDB:HMDB33264 C 15H 10O 7 302 9.32 0 PC(18:2(9Z,12Z)/18:2(9Z,12Z))_RT1 7.94261 8.082915 8.08863 8.015145 8.241008 7.57034 8.570158 8.914335 8.820139 8.951582 8.453444 8.721922 8.645364 8.315907 8.066319 8.132277 7.843781 9.268965 9.432766 8.646778 8.066016 8.08782 PC(18:2(9Z,12Z)/18:2(9Z,12Z))_RT1 HMDB:HMDB08138 C 44H 80NO 8P 781.6 1.43 0.63 1,N2-propanodeoxyguanosine_RT4 8.848288 1,N2-propanodeoxyguanosine_RT4 HMDB:HMDB59780 C 13H 17N 5O 4 307.1 12.83 0.85 MGDG 38:3 6.681487 7.051547 7.267995 6.892174 7.545528 MGDG 38:3 INCHIKEY:SHNKZQSRZOWKOZ-DIUPICKNSA-N C 47H 84O 10 808.6 15.5 0.01 Aurintricarboxylic acid_RT1 8.946883 8.256995 8.952276 8.31368 8.39162 8.838953 7.958219 7.612675 7.892826 7.647091 7.789614 7.556612 8.759953 8.951681 8.577995 8.244619 8.798149 8.815388 7.711936 7.569705 7.550636 7.575731 7.142294 Aurintricarboxylic acid_RT1 CASNO:4431-00-9 C 22H 14O 9 422.1 9.56 0 Phthalic anhydride_RT4 8.218466 Phthalic anhydride_RT4 CASNO:85-44-9 C 8H 4O 3 148 2.82 0.85 Cluster of 1-Isothiocyanato-8-(methylthio)octane_RT5 8.051536 8.66203 7.938625 8.668839 8.645128 8.629049 8.638028 8.503284 8.437652 8.411315 7.594694 8.522491 7.670795 8.382966 8.780311 8.214997 8.545738 9.214261 8.23677 8.547299 8.023631 8.290433 8.947326 Cluster of 1-Isothiocyanato-8-(methylthio)octane_RT5 HMDB:HMDB38447 C 10H 19NS 2 217.1 9.32 0.49 1-Isothiocyanato-8-(methylthio)octane_RT5 8.051536 8.66203 7.938625 8.668839 8.645128 8.629049 8.638028 8.503284 8.437652 8.411315 7.594694 8.522491 7.670795 8.382966 8.780311 8.214997 8.545738 9.214261 8.23677 8.547299 8.023631 8.290433 8.947326 1-Isothiocyanato-8-(methylthio)octane_RT5 HMDB:HMDB38447 C 10H 19NS 2 217.1 9.32 0.49 1-Aminopyrene 7.845333 7.794025 7.558456 7.594694 7.515189 8.023631 7.778985 1-Aminopyrene HMDB:HMDB41793 C 16H 11N 217.1 9.45 0.03 3-Methyluridine_RT3 9.018288 7.954622 9.024024 8.352639 9.311373 8.915423 8.850177 9.009752 3-Methyluridine_RT3 HMDB:HMDB04813 C 10H 14N 2O 6 258.1 10.09 0.67 Ortin-4alpha-ol 8-methyl ether_RT1 6.665814 7.467153 7.546125 7.748272 6.980165 Ortin-4alpha-ol 8-methyl ether_RT1 INCHIKEY:GTCSLCFHBRXPGV-HZSPNIEDSA-N C 16H 16O 6 304.1 3.73 0.22 7,9-decadienoic acid_RT12 6.0737 7.627048 5.512546 6.208621 7,9-decadienoic acid_RT12 INCHIKEY:XIHMVGZKONUSLB-ONEGZZNKSA-N C 10H 16O 2 168.1 25.51 0.41 Dibutyl disulfide_RT5 7.837523 8.96925 8.560129 8.590857 8.867761 8.977806 7.815686 8.798996 8.019924 8.035944 8.785774 7.772392 8.518783 8.784747 8.78586 8.406113 8.8859 8.943523 7.948838 8.032701 8.92631 8.823506 8.664899 Dibutyl disulfide_RT5 HMDB:HMDB29569 C 8H 18S 2 178.1 7.07 0.36 DG 41:11_RT2 6.137282 6.490115 7.472113 7.386592 7.527407 7.090384 7.082486 7.705871 6.127364 7.829853 8.07434 8.288364 7.907313 7.909237 7.967745 7.920074 7.717356 5.880733 5.479305 DG 41:11_RT2 INCHIKEY:YMKFZJPVROQOGL-TVRUBIRDNA-N C 44H 64O 5 672.5 7.11 0.01 4-(4-Hydroxyphenyl)-2-butanone glucoside_RT2 7.741968 7.316424 4-(4-Hydroxyphenyl)-2-butanone glucoside_RT2 HMDB:HMDB34863 C 16H 22O 7 326.1 3.18 0.39 Acacetin 7-(4''''-Acetylrhamnosyl)-(1->6)-glucosyl-(1->3)-(6''-acetylglucoside) 5.907934 5.720671 5.37439 6.242957 7.190934 7.25256 8.070779 7.895495 8.186107 8.161755 7.764698 8.890731 8.113599 6.825241 6.381885 7.466372 5.656031 6.031612 6.887003 7.984931 7.468123 7.481444 8.047851 8.394008 Acacetin 7-(4''''-Acetylrhamnosyl)-(1->6)-glucosyl-(1->3)-(6''-acetylglucoside) INCHIKEY:LUNOGRDZPAZLBH-WGJUDOFESA-N C 38H 46O 21 838.3 10.36 0 Cinchonain Id_RT2 7.414026 7.496215 7.559314 7.486713 6.499109 Cinchonain Id_RT2 INCHIKEY:AKZBEMDOKOHIFM-IBUUURQNSA-N C 24H 20O 9 452.1 12.81 0 2-trans,6-trans-Farnesal_RT8 8.752031 7.773583 2-trans,6-trans-Farnesal_RT8 HMDB:HMDB60356 C 15H 24O 220.2 8.19 0.37 2E-Decenedioic acid_RT3 7.200908 7.386657 7.66058 7.271687 7.573657 7.338953 6.814133 7.181427 7.001673 6.796871 7.214296 6.945668 5.950001 2E-Decenedioic acid_RT3 INCHIKEY:XUNMWLWTZWWEIE-FNORWQNLSA-N C 10H 16O 4 200.1 10.1 0 Phthalic anhydride_RT1 8.35124 8.041926 8.05364 8.305525 8.261445 8.091963 Phthalic anhydride_RT1 CASNO:85-44-9 C 8H 4O 3 148 0.95 0.33 Melatonin glucuronide 7.586376 8.094994 7.86608 7.712644 7.56497 6.389643 6.290459 5.883974 7.030084 7.667855 5.77953 5.954776 5.876978 6.172225 Melatonin glucuronide HMDB:HMDB60830 C 19H 24N 2O 8 408.2 8.65 0 1-Methyladenine_RT8 7.045315 7.234254 6.698484 7.365889 7.587207 7.677626 8.014174 7.58689 8.076407 8.311574 8.387534 8.094216 7.010125 6.910457 6.994849 7.981041 8.062751 8.076568 8.375093 8.017081 7.994822 8.421159 8.280474 8.329657 1-Methyladenine_RT8 HMDB:HMDB11599 C 6H 7N 5 149.1 10.23 0 Diisopropylethylamine_RT1 7.211189 7.372797 7.362792 7.346565 7.220284 7.561076 7.257703 7.040348 7.330257 7.307853 7.475288 7.249311 7.215806 7.538578 7.365371 7.104456 7.352991 7.316307 7.647033 7.266434 7.06177 7.409468 6.914692 Diisopropylethylamine_RT1 CASNO:7087-68-5 C 8H 19N 129.2 1.61 0.77 6-hydroxy-2-hexynoic acid_RT5 8.252669 8.26012 8.46818 8.199787 8.099404 8.392542 8.264298 7.986424 8.024406 8.231819 8.253108 8.559105 8.006154 8.079082 7.623119 6-hydroxy-2-hexynoic acid_RT5 INCHIKEY:FMIGBDLVHMCZSR-UHFFFAOYSA-N C 6H 8O 3 128 9.44 0.45 (23S,25R)-25-hydroxyvitamin D3 26,23-lactone / (23S,25R)-25-hydroxycholecalciferol 26,23-lactone 5.601299 7.395971 7.776905 6.40761 6.403611 6.104838 6.493258 6.730256 6.202292 7.001093 6.432772 6.282975 6.624468 6.191126 7.41853 6.98637 5.873898 6.718081 (23S,25R)-25-hydroxyvitamin D3 26,23-lactone / (23S,25R)-25-hydroxycholecalciferol 26,23-lactone INCHIKEY:IJNDMZIDDKVXHR-PDGVZUSRSA-N C 27H 40O 4 428.3 1.45 0 N-stearoyl serine 8.537719 8.521575 8.830762 8.601894 8.739764 8.644307 8.661743 8.661682 8.784929 8.596026 8.381188 8.444369 8.644119 8.941957 8.772687 8.78258 8.629683 8.593157 8.774423 8.800859 8.75205 8.518118 8.276254 8.349462 N-stearoyl serine INCHIKEY:CLHUCXCVFSEJRR-IBGZPJMESA-N C 21H 41NO 4 371.3 1.47 0 Verbasoside_RT1 7.16524 6.189755 6.820343 5.360058 6.860773 6.641348 Verbasoside_RT1 HMDB:HMDB39233 C 20H 30O 12 462.2 1.57 0.19 20-oxo-heneicosanoic acid 8.057992 8.190776 8.040364 8.030602 7.907893 7.886112 8.024238 7.844276 7.937771 7.981671 8.060767 7.705186 7.87333 7.761909 7.713685 7.937636 8.117167 8.070006 7.8989 7.754955 7.74167 7.889466 6.979361 7.511139 20-oxo-heneicosanoic acid INCHIKEY:MAGPQMMJCMNJQT-UHFFFAOYSA-N C 21H 40O 3 340.3 1.46 0.03 methyl 5-hydroperoxy-6,8,9,11-bisepidioxy-12,14-eicosadienoate_RT1 7.815962 7.581295 7.664901 7.513061 7.770352 8.064572 6.095544 6.182435 5.64453 7.480168 7.145418 7.253473 7.423044 7.52506 7.721362 6.33808 6.597318 6.060814 6.515902 6.192431 methyl 5-hydroperoxy-6,8,9,11-bisepidioxy-12,14-eicosadienoate_RT1 INCHIKEY:OBEKWAFMLDTVLC-MFDVASPDSA-N C 21H 34O 8 414.2 1.44 0 Leu-Leu-Arg_RT1 7.881063 7.765445 7.868628 7.769106 8.032763 8.076511 7.842209 8.087023 8.049856 7.732809 7.664111 7.553882 7.826436 8.001758 7.839777 7.932831 7.787751 7.708083 7.843311 7.927511 7.807264 7.720919 7.427311 7.71933 Leu-Leu-Arg_RT1 INCHIKEY:DSFYPIUSAMSERP-UHFFFAOYSA-N C 18H 36N 6O 4 400.3 1.41 0.01 Prenyl apiosyl-(1->6)-glucoside_RT3 8.381279 8.3795 8.514095 8.648425 Prenyl apiosyl-(1->6)-glucoside_RT3 HMDB:HMDB31956 C 16H 28O 10 380.2 7.28 0.21 Phthalic anhydride_RT11 8.167875 7.695918 Phthalic anhydride_RT11 CASNO:85-44-9 C 8H 4O 3 148 23.44 0.39 5,3'-Dihydroxy-7,2'-dimethoxyflavanone_RT1 7.399551 6.649471 5,3'-Dihydroxy-7,2'-dimethoxyflavanone_RT1 INCHIKEY:SFYHUOCTRYJKKC-UHFFFAOYSA-N C 17H 16O 6 316.1 2.52 0.38 PIP2(18:0/16:1(9Z)) 6.459918 7.252997 7.725147 7.14965 6.194509 6.094687 6.765814 6.831435 PIP2(18:0/16:1(9Z)) HMDB:HMDB10060 C 43H 83O 19P 3 996.5 7.26 0.1 Inositol cyclic phosphate_RT1 6.150298 7.949723 7.964924 5.747097 7.973542 7.874308 7.629053 7.525505 7.497612 7.859097 7.197279 8.350466 7.821515 5.559337 8.014935 8.702828 8.055033 7.840062 7.658642 7.441141 Inositol cyclic phosphate_RT1 HMDB:HMDB01125 C 6H 11O 8P 242 9.62 0.07 (2R,3R)-2,3-Dihydroxy-3-methylpentanoate 7.886846 7.77477 7.8552 7.591782 7.825175 7.838262 7.998167 7.847276 7.950113 7.871853 7.741727 7.768859 8.419433 8.265423 8.308053 7.760785 8.032455 8.00949 8.000348 8.031624 7.805063 8.210589 7.890669 7.713008 (2R,3R)-2,3-Dihydroxy-3-methylpentanoate INCHIKEY:PDGXJDXVGMHUIR-UJURSFKZSA-M C 6H 11O 4 147.1 9.86 0 Dipicolinic acid_RT3 6.544979 8.028057 7.39654 7.630053 7.592159 7.710867 7.408973 6.753334 7.060398 8.018661 7.629907 7.787141 7.7892 7.634468 7.535649 7.48567 6.924 6.710853 Dipicolinic acid_RT3 CASNO:499-83-2 C 7H 5NO 4 167 9.6 0 2,4,6-Triethyl-1,3,5-trithiane_RT2 5.786168 8.119235 5.848175 2,4,6-Triethyl-1,3,5-trithiane_RT2 HMDB:HMDB40262 C 9H 18S 3 222.1 5.4 0.2 beta-Costol_RT20 8.515264 beta-Costol_RT20 HMDB:HMDB35097 C 15H 24O 220.2 23.65 0.34 Arg-Glu_RT1 7.758652 7.528283 7.696286 8.109248 7.785644 7.79777 7.810239 7.528945 8.218678 7.837971 8.014772 8.469444 8.386943 8.220298 7.92515 7.803217 7.617361 Arg-Glu_RT1 INCHIKEY:HFKJBCPRWWGPEY-UHFFFAOYSA-N C 11H 21N 5O 5 303.2 10.41 0.01 Cluster of Doxepin N-oxide glucuronide_RT2 7.259724 7.270361 6.775421 7.354856 7.685288 7.789751 8.168589 6.085218 5.882185 6.722004 7.798328 7.926298 Cluster of Doxepin N-oxide glucuronide_RT2 HMDB:HMDB61139 C 25H 30NO 8 472.2 7.29 0.01 Doxepin N-oxide glucuronide_RT2 7.259724 7.270361 6.775421 7.354856 7.685288 7.789751 8.168589 6.085218 5.882185 6.722004 7.798328 7.926298 Doxepin N-oxide glucuronide_RT2 HMDB:HMDB61139 C 25H 30NO 8 472.2 7.29 0.01 Deacetylnomilin_RT1 7.259724 7.270361 6.775421 7.354856 7.685288 7.789751 5.580017 6.085218 5.882185 6.722004 7.798328 7.926298 Deacetylnomilin_RT1 HMDB:HMDB35684 C 26H 32O 8 472.2 7.33 0 2-Dodecylbenzenesulfonic acid_RT1 9.025351 8.857025 9.555497 8.803923 9.701225 8.621097 8.652814 8.836485 8.743808 8.814936 8.828096 8.729177 9.042149 9.134987 9.031969 8.980108 8.999304 9.028613 9.008764 8.88978 8.80257 8.951483 8.829695 8.898115 2-Dodecylbenzenesulfonic acid_RT1 HMDB:HMDB31031 C 18H 30O 3S 326.2 0.86 0.4 O-SUCCINYL-L-HOMOSERINE_RT7 7.901208 7.887102 7.745869 7.852122 7.98835 7.965565 7.139138 6.808155 7.629691 7.584724 6.662302 5.172751 7.498798 7.218112 7.20809 8.148784 7.636586 7.519297 7.768734 7.1766 6.693223 7.126534 6.071071 6.096909 O-SUCCINYL-L-HOMOSERINE_RT7 INCHIKEY:GNISQJGXJIDKDJ-YFKPBYRVSA-N C 8H 13NO 6 219.1 9.49 0.02 Ser-Ala_RT2 7.85736 7.839149 7.83947 8.191826 8.219685 7.915339 7.394884 7.358194 7.416816 Ser-Ala_RT2 INCHIKEY:SSJMZMUVNKEENT-UHFFFAOYSA-N C 6H 12N 2O 4 176.1 9.44 0.25 Lactosamine_RT9 8.225875 Lactosamine_RT9 HMDB:HMDB06591 C 12H 23NO 10 341.1 14.81 0.85 D-Glucaro-1,4-lactone_RT6 8.122896 8.317468 8.144746 8.885547 8.783436 8.004449 8.662454 D-Glucaro-1,4-lactone_RT6 HMDB:HMDB41862 C 6H 8O 7 192 9.68 0.35 3'-Glucosyl-2',4',6'-trihydroxyacetophenone_RT4 7.644672 7.902934 3'-Glucosyl-2',4',6'-trihydroxyacetophenone_RT4 HMDB:HMDB40621 C 14H 18O 9 330.1 9.54 0.83 1H-Imidazole-1-acetic acid_RT5 8.124138 8.022113 7.58728 8.011214 8.275025 8.03205 8.192358 8.262066 7.816356 8.025856 8.111198 8.223701 8.15471 8.617169 7.927591 8.360703 7.991507 7.464934 8.19677 7.968111 7.749836 8.328464 7.834188 7.957107 1H-Imidazole-1-acetic acid_RT5 HMDB:HMDB29736 C 5H 6N 2O 2 126 9.62 0.76 Epoxyeremopetasinorol_RT2 6.735114 6.249759 7.667527 5.280562 7.281571 7.536083 6.866043 6.980708 6.665901 6.859456 6.945867 7.171619 7.799568 7.847991 7.010219 7.109154 7.518347 6.683886 8.37344 6.657501 6.518958 6.549115 7.043689 Epoxyeremopetasinorol_RT2 HMDB:HMDB29670 C 13H 20O 3 224.1 2.64 0.4 14-Methylheptadecanoic acid_RT3 8.000468 8.188133 14-Methylheptadecanoic acid_RT3 INCHIKEY:FSFWPQJOSZVBMA-UHFFFAOYSA-N C 18H 36O 2 284.3 7.6 0.41 PC(O-2:0/O-1:0)_RT2 7.989635 7.925767 8.466945 7.352821 10.17857 PC(O-2:0/O-1:0)_RT2 INCHIKEY:PCZQIVIHHPZDRR-LLVKDONJSA-N C 11H 26NO 6P 299.1 8.47 0.62 N-Acetyl-4-O-acetylneuraminic acid 6.11342 7.558151 7.232444 6.278304 5.445292 5.427473 6.356716 6.798211 7.526988 7.476437 5.384798 7.416257 7.448635 7.041678 6.517898 N-Acetyl-4-O-acetylneuraminic acid HMDB:HMDB00796 C 13H 21NO 10 351.1 9.38 0.06 4'-Hydroxy-2,3',5,5'-tetramethoxychalcone_RT5 5.277195 6.8441 6.553901 6.665629 6.943809 7.400692 7.559288 7.457583 7.365596 8.319425 8.861218 6.55205 4.924342 6.123752 6.029613 5.940292 7.582022 7.477795 7.413554 7.11094 7.423889 8.706237 4'-Hydroxy-2,3',5,5'-tetramethoxychalcone_RT5 CASNO:1228592-60-6 C 19H 20O 6 344.1 7.62 0.04 Ustiloxin B_RT1 7.884208 8.268014 7.739711 7.718692 7.679699 8.229032 7.638198 7.81232 7.896246 8.24986 7.744044 7.353229 7.592471 Ustiloxin B_RT1 HMDB:HMDB41373 C 26H 39N 5O 12S 645.2 2.6 0 Glutaminyl-Gamma-glutamate_RT1 7.475691 7.512773 9.659939 7.854581 7.86765 8.212006 7.816147 8.312761 8.501534 8.542855 8.428146 8.208127 Glutaminyl-Gamma-glutamate_RT1 HMDB:HMDB28811 C 10H 18N 4O 5 274.1 9.68 0.25 S-Acetyldihydrolipoamide_RT3 8.536446 8.717859 9.103909 6.123594 8.475108 7.380974 8.381458 6.311702 8.637585 8.997491 8.504333 8.348387 8.677995 8.438466 8.68817 6.580325 8.478515 S-Acetyldihydrolipoamide_RT3 HMDB:HMDB01526 C 10H 19NO 2S 2 249.1 5.02 0.2 NCGC00169490-02!3-butan-2-yl-4-methyl-2,3-dihydropyrrolo[3,4-b]quinoline-1,9-dione 7.995827 NCGC00169490-02!3-butan-2-yl-4-methyl-2,3-dihydropyrrolo[3,4-b]quinoline-1,9-dione INCHIKEY:FLHQAMWKNPOTDV-UHFFFAOYSA-N C 16H 18N 2O 2 270.1 2.52 0.34 Dihydrosinapic acid_RT7 7.152391 7.319006 7.198331 7.237964 7.195972 7.314246 7.614622 7.252708 7.000765 6.725987 7.085329 Dihydrosinapic acid_RT7 HMDB:HMDB41727 C 11H 14O 5 226.1 8.98 0.54 Epicatechin gallate_RT2 7.332807 7.567296 7.573933 7.25014 5.347118 6.865 6.141244 6.251306 Epicatechin gallate_RT2 INCHIKEY:LSHVYAFMTMFKBA-FPOVZHCZSA-N C 22H 18O 10 442.1 12.65 0 decyl butyrate_RT5 9.291222 7.779467 7.508439 8.294589 8.262883 8.346055 8.026122 8.923403 8.873987 8.49344 8.418715 8.322883 8.051551 7.906933 7.684023 7.706682 decyl butyrate_RT5 INCHIKEY:PUCQHFICPFUPKW-UHFFFAOYSA-N C 14H 28O 2 228.2 18.79 0.48 Isoscutellarein 4'-methyl ether 8-(2''-sulfatoglucoside)_RT8 7.151236 6.978804 7.000294 7.714493 7.559461 6.908419 7.551938 Isoscutellarein 4'-methyl ether 8-(2''-sulfatoglucoside)_RT8 INCHIKEY:ICXGFKZMXFCHLZ-BNFARACKSA-N C 22H 22O 14S 542.1 11.08 0.01 Imidazolepropionic acid_RT2 7.838115 7.754985 7.947971 8.156383 7.289902 7.736559 7.703818 7.58649 7.69349 6.497238 7.225884 7.884953 8.287057 8.151029 8.190491 7.096742 8.404476 7.571912 7.446028 8.514028 8.310532 8.335145 7.019968 6.687579 Imidazolepropionic acid_RT2 HMDB:HMDB02271 C 6H 8N 2O 2 140.1 10.35 0.3 Fructosamine_RT4 10.70447 9.995811 9.980787 9.874563 10.06552 10.93978 10.32134 10.83903 10.14697 10.54142 10.3263 10.40847 10.08262 Fructosamine_RT4 HMDB:HMDB02030 C 6H 13NO 5 179.1 9.01 0.23 xi-5-Acetyltetrahydro-2(3H)-furanone_RT4 8.490447 8.466834 8.180996 7.89365 8.317736 7.391317 7.470456 xi-5-Acetyltetrahydro-2(3H)-furanone_RT4 HMDB:HMDB38072 C 6H 8O 3 128 9.33 0.3 1-Hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)_RT2 5.87817 5.96454 6.228518 7.291166 6.196201 7.179744 7.646806 1-Hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)_RT2 CASNO:30227-18-0 C 22H 45O 9P 484.3 8.1 0.01 3-oxo-4-pentenoic acid_RT3 9.099089 9.032061 8.868962 9.204164 9.114375 9.034284 7.93959 7.993003 7.988297 8.10171 7.230375 7.718471 8.445633 8.669959 8.532194 9.086143 8.943301 8.826253 8.796128 8.636311 8.266408 8.29351 7.83462 7.460085 3-oxo-4-pentenoic acid_RT3 INCHIKEY:KSSFGJUSMXZBDD-UHFFFAOYSA-N C 5H 6O 3 114 9.69 0 Rebaudioside C_RT2 6.391299 8.497567 8.596062 8.999941 8.103513 8.958347 8.12983 7.412264 6.138977 6.944658 8.323872 8.232502 8.473569 8.02951 8.398284 Rebaudioside C_RT2 HMDB:HMDB34947 C 44H 70O 22 950.4 7.23 0 CDP 7.208737 7.228698 5.27555 5.803719 5.694757 CDP HMDB:HMDB01546 C 9H 15N 3O 11P 2 403 9.7 0.45 3-Oxochola-1,4,6-trien-24-oic Acid 8.223289 8.33732 8.180622 8.020759 7.874621 8.118453 7.273421 6.824474 7.01818 6.889843 6.662577 6.329549 7.677927 7.778305 8.063951 8.397041 8.203712 7.786194 7.209945 7.133324 7.308448 7.122349 6.554363 3-Oxochola-1,4,6-trien-24-oic Acid INCHIKEY:GFECBJJQSLNADT-IHMUCKAYSA-N C 24H 32O 3 368.2 1.37 0 2-(3,4-Dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-6-methyl-4H-1-benzopyran-4-one_RT2 7.195782 7.094578 5.802849 2-(3,4-Dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-6-methyl-4H-1-benzopyran-4-one_RT2 INCHIKEY:CXBGNRLGDYQLEX-UHFFFAOYSA-N C 18H 16O 7 344.1 6.65 0 1-O-Caffeoylquinic acid 9.166478 7.797288 7.655701 8.945164 8.876872 9.61478 9.795559 7.506347 10.19337 7.255374 7.328111 7.794672 9.955873 7.684593 7.448246 7.764601 9.840224 7.792643 7.157233 7.290966 9.845727 1-O-Caffeoylquinic acid HMDB:HMDB30652 C 16H 18O 9 354.1 9.59 0.85 Avocadienofuran_RT3 8.288509 Avocadienofuran_RT3 HMDB:HMDB30926 C 17H 26O 246.2 19.88 0.34 MLS001141047-01!1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(2S)-1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide 7.097835 6.759116 7.206758 7.15986 6.747195 6.638665 5.768474 6.698492 7.200595 6.211044 5.703155 6.434036 5.655827 5.625682 6.102112 5.85394 MLS001141047-01!1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(2S)-1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide INCHIKEY:NQYBAQKNRIOTBU-PMACEKPBSA-N C 23H 35FN 4O 3S 466.2 7.23 0 Phosphonic acid, (2-chloroethyl)-_RT4 8.105052 8.090589 7.86756 8.523442 8.191207 8.594521 8.07211 8.163896 8.547712 8.471447 7.938418 9.661338 8.22693 8.913873 9.363928 9.449631 9.272552 9.192786 8.938266 8.660692 Phosphonic acid, (2-chloroethyl)-_RT4 CASNO:16672-87-0 C 2H 6ClO 3P 144 4.08 0.29 (24R)-1alpha,24-dihydroxy-22-oxa-20-epivitamin D3 / (24R)-1alpha,24-dihydroxy-22-oxa-20-epicholecalciferol_RT3 8.943752 8.741905 8.836506 (24R)-1alpha,24-dihydroxy-22-oxa-20-epivitamin D3 / (24R)-1alpha,24-dihydroxy-22-oxa-20-epicholecalciferol_RT3 INCHIKEY:QBLPQGCPHVNTFS-CKSCWITQSA-N C 26H 42O 4 418.3 15.37 0.11 His-Met(O)_RT1 7.649711 His-Met(O)_RT1 INCHIKEY:UENODEYVPZHDOT-UHFFFAOYSA-N C 11H 18N 4O 4S 302.1 4.93 0.34 MLS002154074-01!_RT2 6.803196 6.785745 8.194325 6.865034 6.837199 6.502961 MLS002154074-01!_RT2 INCHIKEY:RODXRVNMMDRFIK-UHFFFAOYSA-N C 10H 8O 4 192 7.01 0.07 L-Asparagine_RT5 8.892041 L-Asparagine_RT5 CASNO:70-47-3 C 4H 8N 2O 3 132.1 13.3 0.34 3alpha,7alpha-Dihydroxychol-5-en-24-oic Acid_RT5 9.69295 3alpha,7alpha-Dihydroxychol-5-en-24-oic Acid_RT5 INCHIKEY:PXHCARRJGFGPAC-ATIOCULMSA-N C 24H 38O 4 390.3 17.89 0.34 1alpha,25-dihydroxy-22-oxavitamin D3 / 1alpha,25-dihydroxy-22-oxacholecalciferol_RT4 8.666785 1alpha,25-dihydroxy-22-oxavitamin D3 / 1alpha,25-dihydroxy-22-oxacholecalciferol_RT4 INCHIKEY:DTXXSJZBSTYZKE-ZDQKKZTESA-N C 26H 42O 4 418.3 13.73 0.34 Cluster of Clopenthixol_RT1 6.96815 7.190151 8.433183 7.4766 7.296629 7.408174 7.960079 8.001344 7.771624 6.938384 8.238191 7.630091 7.723208 7.470756 6.967266 5.747065 5.959588 7.622422 6.863354 5.842216 7.80535 Cluster of Clopenthixol_RT1 CASNO:982-24-1 C 22H 25ClN 2OS 400.1 7.85 0.14 Clopenthixol_RT1 6.779728 7.086918 7.740119 7.335989 7.232244 7.370608 7.56329 7.723208 7.403925 6.851358 5.747065 5.959588 Clopenthixol_RT1 CASNO:982-24-1 C 22H 25ClN 2OS 400.1 7.85 0 N-Desmethyldiltiazem_RT3 6.96815 7.190151 8.378845 7.4766 7.296629 7.408174 7.960079 8.001344 7.771624 6.938384 8.238191 7.630091 7.723208 7.470756 6.967266 5.747065 5.959588 7.622422 6.863354 5.842216 7.80535 N-Desmethyldiltiazem_RT3 HMDB:HMDB61023 C 21H 24N 2O 4S 400.1 7.09 0.14 Brevicornin_RT3 6.514686 6.515593 8.334784 6.918426 6.43584 6.326527 7.960079 8.001344 7.771624 6.938384 8.238191 6.784116 6.624964 6.336927 7.622422 6.863354 5.842216 7.80535 Brevicornin_RT3 INCHIKEY:YUCRNUHJPUHOKK-UHFFFAOYSA-N C 22H 24O 7 400.2 6.33 0.25 PG(19:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT2 7.640155 8.803724 7.425276 7.904736 7.442715 7.256655 7.495892 7.4928 8.253104 7.541008 PG(19:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT2 INCHIKEY:LNPMRTGVHOWMKC-UGLGDMGDSA-N C 47H 79O 10P 834.5 2.53 0.04 MLS002207166-01!Rutin hydrate153-18-4_RT1 7.815264 7.893627 8.078689 7.473734 7.83749 7.797763 6.744555 7.679383 6.666659 5.77902 7.570505 8.20499 7.439976 8.067008 7.853443 7.390529 7.24042 6.220551 6.985088 6.303747 6.833224 MLS002207166-01!Rutin hydrate153-18-4_RT1 INCHIKEY:PGHSKTKIQIBATG-LYVVCBEBSA-N C 27H 32O 17 628.2 10.21 0 Piracetam_RT3 8.365466 8.212426 8.433425 7.962107 8.165901 8.435677 7.110815 7.55666 6.753446 6.956588 5.166451 7.371088 8.176713 8.539042 8.279742 7.64276 7.673972 7.647283 6.816917 7.627112 7.363948 5.513623 Piracetam_RT3 CASNO:7491-74-9 C 6H 10N 2O 2 142.1 7.26 0 3,4-O-Dimethylgallic acid_RT1 7.374211 7.118164 6.240183 6.600092 7.112654 6.62881 7.105466 7.717236 7.533559 7.433018 7.448301 7.412106 7.297875 6.829183 6.987908 3,4-O-Dimethylgallic acid_RT1 HMDB:HMDB41662 C 9H 10O 5 198.1 1.45 0.29 9,12,13-TriHOME(10)_RT3 7.270532 7.348359 7.861317 7.516921 9,12,13-TriHOME(10)_RT3 INCHIKEY:MDIUMSLCYIJBQC-BUHFOSPRSA-N C 18H 34O 5 330.2 6.01 0.42 6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside_RT2 7.467925 8.518783 9.062479 8.424383 8.711185 9.382848 9.242475 8.21488 6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside_RT2 HMDB:HMDB36214 C 21H 30O 12 474.2 11.25 0.03 Quercetin 3-(2''-galoylrutinoside) 6.385067 7.056838 7.775072 7.228798 6.915871 6.462797 Quercetin 3-(2''-galoylrutinoside) INCHIKEY:WNNLVRNEJVFNSP-PTBNLAQTSA-N C 34H 34O 20 762.2 9.35 0.06 (E)-3-Heptenyl 2-methylpropanoate_RT1 5.849686 5.701763 5.813567 8.272197 6.484392 5.973656 6.206105 5.449521 5.339312 6.157664 (E)-3-Heptenyl 2-methylpropanoate_RT1 HMDB:HMDB32308 C 11H 20O 2 184.1 1.46 0.12 Etaspirene_RT3 9.233076 7.966172 8.907309 8.24813 8.48518 7.935876 7.829034 Etaspirene_RT3 HMDB:HMDB36023 C 14H 22O 206.2 16.43 0.58 Ginsenoyne J_RT2 8.424106 Ginsenoyne J_RT2 HMDB:HMDB40373 C 17H 26O 246.2 18.53 0.34 Isovitexin 7-O-sulfate_RT12 8.108968 8.474622 8.345749 7.605674 8.702024 7.748177 8.056496 8.397051 7.802639 7.580769 7.741959 7.894794 7.7348 7.982638 8.233923 8.54564 8.675991 Isovitexin 7-O-sulfate_RT12 INCHIKEY:UAKAGPYTKCXGGC-AKCZXNEISA-N C 21H 20O 13S 512.1 10.56 0.01 Juglone glucoside_RT6 7.724647 7.905107 7.831472 7.173314 7.26415 7.291642 7.339857 7.52814 Juglone glucoside_RT6 HMDB:HMDB33563 C 16H 16O 8 336.1 21.49 0 MG(20:3(11Z,14Z,17Z)/0:0/0:0) 7.340778 7.44517 7.215841 7.552208 7.026419 6.895736 7.359404 6.103562 5.501478 7.025232 7.376502 6.075422 6.942682 7.472101 7.401074 7.117019 5.726033 6.842277 6.896773 6.479299 MG(20:3(11Z,14Z,17Z)/0:0/0:0) HMDB:HMDB11575 C 23H 40O 4 380.3 1.37 0.02 D-Proline_RT7 7.700952 7.740141 D-Proline_RT7 HMDB:HMDB03411 C 5H 9NO 2 115.1 10.49 0.42 Methyl nicotinate_RT1 8.362014 8.348143 8.376945 8.153056 8.333566 8.451695 8.437226 8.41094 8.450926 8.315832 8.559478 8.041092 8.267612 8.40937 8.436634 8.630079 8.565122 8.753823 8.341468 8.48704 8.613691 8.419088 8.422348 8.48836 Methyl nicotinate_RT1 HMDB:HMDB29806 C 7H 7NO 2 137 8.48 0.11 Ascladiol_RT6 8.232886 7.89419 7.017388 7.914132 7.710848 Ascladiol_RT6 HMDB:HMDB29610 C 7H 8O 4 156 10.03 0.77 3,4,5-Trimethoxyphenyl glucoside_RT1 6.93282 6.894993 5.585423 7.987031 7.273858 6.985378 7.215761 7.28992 3,4,5-Trimethoxyphenyl glucoside_RT1 HMDB:HMDB41189 C 15H 22O 9 346.1 4.84 0.06 4-Hydroxy-2H-pyran-3-carboxaldehyde_RT9 7.540282 7.49442 7.468742 4-Hydroxy-2H-pyran-3-carboxaldehyde_RT9 HMDB:HMDB31256 C 6H 6O 3 126 13.26 0.69 N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine_RT2 6.355708 5.804048 7.382437 7.105498 7.732101 6.595759 6.074558 7.078467 6.274583 7.609899 7.679865 7.703043 5.888189 6.404572 7.214413 7.464058 7.280019 5.957514 7.120643 7.337018 N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine_RT2 HMDB:HMDB32766 C 12H 20N 4O 8 348.1 10.72 0.08 3,5-Dicaffeoyl-4-succinoylquinic acid_RT4 8.486551 8.282523 8.306174 8.513494 8.292761 8.360719 8.083384 7.970344 8.1695 8.638748 8.350653 8.259644 8.307995 8.447856 7.657352 3,5-Dicaffeoyl-4-succinoylquinic acid_RT4 HMDB:HMDB29903 C 29H 28O 15 616.1 9.57 0 Neomycin_RT1 7.529333 7.613015 7.731535 7.632938 6.446963 7.10372 7.738042 6.909141 7.248983 7.454252 7.71966 7.616743 7.625828 7.74312 7.30802 7.485284 7.611757 Neomycin_RT1 CASNO:119-04-0 C 23H 46N 6O 13 614.3 7.7 0.76 3beta,15beta,17alpha-Trihydroxy-pregnenone_RT10 7.832129 3beta,15beta,17alpha-Trihydroxy-pregnenone_RT10 INCHIKEY:VWUZUCWRCBMJNW-YZUCACDQSA-N C 21H 32O 4 348.2 23.23 0.34 Asn-His_RT2 7.178252 7.28708 7.394533 7.291403 7.244393 7.021949 7.276592 7.442274 7.672509 Asn-His_RT2 INCHIKEY:FFMIYIMKQIMDPK-UHFFFAOYSA-N C 10H 15N 5O 4 269.1 10.56 0.83 Margaroylglycine_RT1 7.847179 7.768915 7.855116 8.163029 7.298849 7.481607 7.744901 7.525959 8.457217 7.688887 7.594576 5.781853 8.022075 7.76809 7.582454 7.649029 7.420583 7.432875 8.777274 7.946919 Margaroylglycine_RT1 HMDB:HMDB13246 C 19H 37NO 3 327.3 1.43 0.01 Glycerol 3-phosphate_RT2 5.113693 5.868996 6.432348 7.015733 5.905293 6.345691 7.572508 7.3043 7.819801 8.075376 8.081345 7.545759 7.054065 7.167824 7.395129 7.424849 6.991153 8.113027 8.255337 8.820522 8.563715 Glycerol 3-phosphate_RT2 HMDB:HMDB00126 C 3H 9O 6P 172 10.5 0.04 N-Acetyl-a-neuraminic acid_RT1 7.26883 7.938822 7.298274 7.366999 8.062732 7.241656 8.130404 7.275937 8.012736 7.959662 8.134294 8.585204 7.932928 N-Acetyl-a-neuraminic acid_RT1 HMDB:HMDB00773 C 11H 19NO 9 309.1 8.82 0.03 xi-Norepinephrine_RT4 6.368979 5.710524 6.797835 6.947916 7.507647 7.765964 7.352314 7.387499 7.355089 7.171875 7.649158 7.670351 7.600144 xi-Norepinephrine_RT4 HMDB:HMDB37685 C 8H 11NO 3 169.1 7.55 0.02 Yuccaol C_RT1 9.510459 9.588291 7.388256 8.138045 9.140682 7.464373 8.871443 8.811361 9.082745 8.947498 8.750352 8.889257 7.119874 6.976248 6.674444 9.234613 8.490768 8.557734 8.574768 8.417619 8.541168 Yuccaol C_RT1 HMDB:HMDB36739 C 30H 22O 10 542.1 10.79 0.51 Mannitol 1-phosphate 6.91864 7.354649 7.214741 6.708896 6.828507 7.510115 6.307428 7.420036 7.21946 7.288222 6.49265 6.884879 Mannitol 1-phosphate HMDB:HMDB01530 C 6H 15O 9P 262 8.56 0.01 Dinoseb 6.463954 7.287016 Dinoseb CASNO:88-85-7 C 10H 12N 2O 5 240.1 8.51 0.87 Isocoreopsin_RT1 7.86923 Isocoreopsin_RT1 INCHIKEY:AWENDZQUFCJISN-UHFFFAOYSA-N C 21H 22O 10 434.1 6.51 0.34 Harderoporphyrinogen_RT2 7.844113 7.26562 7.230532 Harderoporphyrinogen_RT2 HMDB:HMDB02160 C 35H 42N 4O 6 614.3 8.59 0.5 anthraniloyl-CoA_RT2 6.989499 7.270333 7.448336 7.492056 7.143128 6.185835 6.701982 6.838298 5.939839 6.873811 7.189062 7.396825 7.338045 7.541296 7.141149 7.662293 7.529397 7.403442 7.413908 6.436087 6.778209 6.496959 anthraniloyl-CoA_RT2 INCHIKEY:XLURBJBQJZCJHJ-TYHXJLICSA-N C 28H 41N 8O 17P 3S 886.2 21.08 0 PyroGlu-Val-Lys 6.052626 7.191087 6.749966 7.087366 6.58922 5.993442 6.404442 6.668962 6.933339 6.567482 7.434756 7.144793 7.191393 PyroGlu-Val-Lys INCHIKEY:GZICIGMUSACQTO-UHFFFAOYSA-N C 16H 28N 4O 5 356.2 7.61 0 26-O-[beta-D-glucopyranosyl]-25R-furostan-3beta,22alpha,26-triol 6.182726 5.531218 5.450175 6.73399 7.430325 26-O-[beta-D-glucopyranosyl]-25R-furostan-3beta,22alpha,26-triol INCHIKEY:FBJYDOQUXQMQSS-GJCQDAQXSA-N C 33H 56O 9 596.4 8.52 0.36 Dihydrosinapic acid_RT3 7.780382 Dihydrosinapic acid_RT3 HMDB:HMDB41727 C 11H 14O 5 226.1 3.41 0.34 (3'-sulfo)Galbeta-Cer(d18:1/18:0(2OH)) 6.102854 6.352075 7.262201 5.834415 6.005403 7.469079 6.940119 7.337685 6.117649 5.244083 (3'-sulfo)Galbeta-Cer(d18:1/18:0(2OH)) INCHIKEY:QAXLTFVHNINRAJ-MDNLEJKJSA-N C 42H 81NO 12S 823.5 1.45 0 Benzyl O-[arabinofuranosyl-(1->6)-glucoside]_RT1 5.788331 5.578609 6.623181 6.622018 7.478988 6.887751 Benzyl O-[arabinofuranosyl-(1->6)-glucoside]_RT1 HMDB:HMDB41514 C 18H 26O 10 402.2 1.65 0 Urocanic acid_RT2 8.404608 Urocanic acid_RT2 HMDB:HMDB00301 C 6H 6N 2O 2 138 5.78 0.85 Cluster of Pseurotin A_120184_RT3 6.599085 7.324565 7.57309 7.981959 8.213255 5.407289 7.871232 7.663458 7.75406 8.161667 7.331054 8.050883 7.629676 7.149265 7.620317 7.676467 7.587892 7.76584 7.533638 7.653451 7.662979 7.718211 Cluster of Pseurotin A_120184_RT3 INCHIKEY:SLYDIPAXCVVRNY-VQLMMIJESA-N C 22H 25NO 8 431.2 9.79 0.65 Pseurotin A_120184_RT3 7.835496 7.362546 Pseurotin A_120184_RT3 INCHIKEY:SLYDIPAXCVVRNY-VQLMMIJESA-N C 22H 25NO 8 431.2 9.79 0.46 MLS001159064-01!(2S)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]-3-phenylpropanoic acid_RT2 6.599085 7.324565 7.57309 7.981959 8.213255 5.407289 7.871232 7.663458 7.75406 8.161667 7.331054 7.643068 7.629676 7.149265 7.620317 7.676467 7.587892 7.547524 7.533638 7.653451 7.662979 7.718211 MLS001159064-01!(2S)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]-3-phenylpropanoic acid_RT2 INCHIKEY:VCXROLZIPAFETE-FQEVSTJZSA-N C 25H 21NO 6 431.1 9.83 0.65 Ribosylzeatin phosphate 6.599085 7.324565 6.699056 7.981959 8.213255 5.407289 7.871232 7.663458 7.75406 7.740571 7.331054 7.643068 7.629676 7.149265 7.620317 7.676467 7.587892 7.547524 7.533638 7.653451 7.662979 7.718211 Ribosylzeatin phosphate HMDB:HMDB34811 C 15H 22N 5O 8P 431.1 10 0.61 (-)-1-Methylpropyl 1-propenyl disulfide_RT11 8.356342 7.892965 8.313936 8.111506 8.265285 8.497553 8.456275 8.44524 8.16279 8.255787 8.117637 (-)-1-Methylpropyl 1-propenyl disulfide_RT11 HMDB:HMDB34426 C 7H 14S 2 162.1 8.93 0.22 (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside]_RT2 8.492349 8.712032 8.674824 8.505884 8.596403 8.030644 9.808758 8.522987 9.683802 8.388625 8.810634 8.968896 8.518452 9.290771 7.755429 7.873385 8.027772 7.907017 7.914633 (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside]_RT2 HMDB:HMDB40687 C 39H 62O 18 818.4 2.65 0.66 3.alpha.-Mannobiose_RT11 8.426781 3.alpha.-Mannobiose_RT11 CASNO:23745-85-9 C 12H 22O 11 342.1 15.16 0.34 Methyl 5-hydroxyoxindole-3-acetate 7.559476 7.499897 7.639972 7.362301 7.455282 7.535654 6.064009 6.20312 6.429444 6.587526 6.966454 7.55816 7.137171 6.809048 7.027091 6.206567 Methyl 5-hydroxyoxindole-3-acetate HMDB:HMDB38990 C 11H 11NO 4 221.1 8.66 0 Phlorin_RT1 8.672853 8.618483 8.461225 8.51726 Phlorin_RT1 HMDB:HMDB35589 C 12H 16O 8 288.1 9.93 0.27 Glycerophospho-N-oleoyl ethanolamine_RT2 6.67729 6.627635 5.433913 6.076567 6.834149 6.732266 7.174414 6.151699 6.490916 6.420767 6.974483 7.556087 6.874302 5.587765 6.653359 7.193016 6.866363 Glycerophospho-N-oleoyl ethanolamine_RT2 CASNO:201738-24-1 C 23H 46NO 7P 479.3 1.94 0.28 Estradiol dipropionate_RT2 8.067401 7.960824 7.879318 Estradiol dipropionate_RT2 INCHIKEY:JQIYNMYZKRGDFK-RUFWAXPRSA-N C 24H 32O 4 384.2 18.65 0.52 PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)_RT3 8.436258 8.376225 6.936972 7.13891 6.824136 8.396797 8.268248 8.110609 8.410933 5.837995 6.00259 7.737863 8.061036 7.176953 PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)_RT3 INCHIKEY:CAPHXUZAFHNJAV-GMXJNWCBSA-N C 31H 49O 12P 644.3 8.47 0.45 1-hexadecanoyl-sn--glycero-3-phospho-D-myo-inositol 7.616349 7.536053 7.894274 7.682602 7.598141 7.43521 6.951397 6.716927 7.716814 7.692766 7.703029 6.959485 7.604179 8.368982 8.061707 7.439848 7.126503 7.548494 7.261168 7.26817 7.45758 7.19088 7.27083 1-hexadecanoyl-sn--glycero-3-phospho-D-myo-inositol INCHIKEY:UOXRPRZMAROFPH-OAOCPRPWSA-N C 25H 49O 12P 572.3 7.13 0.83 8,11-octadecadienoic acid 9.528173 9.443019 9.799722 9.77472 9.996433 9.405556 9.85045 10.35073 10.06897 10.30039 9.772827 9.49539 9.577943 9.492862 9.343918 9.388749 8,11-octadecadienoic acid INCHIKEY:WBTBKRBXTLZUJG-ZDVGBALWSA-N C 18H 32O 2 280.2 1.38 0.06 NCGC00380495-01!3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one_RT2 7.856425 7.734832 7.165336 7.575653 7.450217 7.96929 7.562123 7.719657 7.098688 7.772077 7.923034 7.622628 NCGC00380495-01!3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one_RT2 INCHIKEY:SEYOLRVULPTURM-IQXADPPTSA-N C 35H 44O 21 800.2 8.29 0.01 2',4',4-Trihydroxy-3'-prenylchalcone 4'-O-glucoside 7.239532 7.494922 6.893776 7.610028 2',4',4-Trihydroxy-3'-prenylchalcone 4'-O-glucoside INCHIKEY:HNRQFWQDRYQVNP-QTOWGEKLSA-N C 26H 30O 9 486.2 8.41 0.84 Luteolin 7-sulfate-3'-rutinoside_RT1 8.384438 8.353571 7.983636 8.042696 8.165044 7.995018 6.815024 7.612144 7.533494 7.143818 7.522917 7.734096 8.357959 7.771177 8.599156 8.69876 7.959882 7.238153 8.101678 7.810973 7.849879 6.73568 Luteolin 7-sulfate-3'-rutinoside_RT1 INCHIKEY:XEPFWJSKSWCFRK-YXGHWVSDSA-N C 27H 30O 18S 674.1 10.6 0.01 Eriostemin_RT1 8.396799 8.30021 8.231809 7.996037 6.910373 8.371542 7.963438 8.880732 8.641249 7.541363 6.43659 8.119606 5.997569 6.18706 6.777812 6.615 8.063636 6.86705 7.841503 7.895739 7.227242 7.827012 7.488688 Eriostemin_RT1 INCHIKEY:DPSDGYYKOBXAJS-UHFFFAOYSA-N C 19H 18O 8 374.1 2.21 0.51 N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid_RT1 7.349369 7.678377 7.484012 8.339336 7.956877 7.898235 7.57318 N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid_RT1 HMDB:HMDB31813 C 9H 10N 2O 4 210.1 9.9 0.28 3-Methoxy-4-hydroxyphenylglycolaldehyde_RT3 6.604377 6.76514 6.777496 6.679351 6.853076 6.882439 7.232276 7.206406 7.05869 7.997015 7.383755 7.716821 7.068075 6.330697 6.61321 5.758985 5.676257 8.148635 6.844218 6.794017 6.87735 6.830633 6.999172 3-Methoxy-4-hydroxyphenylglycolaldehyde_RT3 HMDB:HMDB04061 C 9H 10O 4 182.1 8.35 0.17 N-Ribosylhistidine 5.12136 5.33576 6.004687 6.33107 6.839026 6.460692 5.724807 7.62486 6.906448 7.266624 7.260849 7.319447 6.424748 N-Ribosylhistidine HMDB:HMDB02089 C 11H 17N 3O 6 287.1 9.79 0.01 lauric acid_RT3 8.983221 9.091381 9.18926 9.190846 9.343872 9.30016 9.184862 9.230303 9.159857 9.20194 9.042849 9.112773 lauric acid_RT3 INCHIKEY:POULHZVOKOAJMA-UHFFFAOYSA-N C 12H 24O 2 200.2 21.8 0.1 2-Acetylpyrazine_RT3 7.511715 7.574462 7.334098 7.825653 7.12151 6.937775 5.152375 7.668547 7.898075 8.090085 7.966547 2-Acetylpyrazine_RT3 HMDB:HMDB31861 C 6H 6N 2O 122 9.49 0 NCGC00380471-01!5-hydroxy-6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one_RT2 7.623008 7.651877 NCGC00380471-01!5-hydroxy-6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one_RT2 INCHIKEY:KDWWYRPEBULRGU-KIZWGXMFSA-N C 17H 20O 11 400.1 9.25 0.73 Ala-Leu_RT3 5.856888 5.912026 7.567846 7.00319 6.976904 6.692385 6.758914 5.867593 7.792228 Ala-Leu_RT3 INCHIKEY:RDIKFPRVLJLMER-UHFFFAOYSA-N C 9H 18N 2O 3 202.1 4.89 0.07 2-Aminomuconic acid_RT1 6.829264 6.281692 6.243264 7.51876 7.489739 7.147231 7.033607 5.865139 7.364469 7.514904 7.40221 7.716277 7.563629 7.807429 7.909055 7.157 6.659713 2-Aminomuconic acid_RT1 HMDB:HMDB01241 C 6H 7NO 4 157 9.33 0.36 Apritone_RT4 8.74649 Apritone_RT4 HMDB:HMDB36192 C 15H 24O 220.2 3.05 0.85 D-GULONIC ACID GAMA-LACTONE_RT4 9.016701 8.779706 8.907897 9.506325 D-GULONIC ACID GAMA-LACTONE_RT4 INCHIKEY:RGHNJXZEOKUKBD-QTBDOELSSA-N C 6H 12O 7 196.1 10.16 0.33 Gly-Val_RT3 7.625277 7.314264 7.796157 7.783475 7.692091 7.859246 7.73533 8.235382 7.379841 7.329633 Gly-Val_RT3 CASNO:1963-21-9 C 7H 14N 2O 3 174.1 7.93 0.07 3-Hydroxyglutaric acid_RT7 8.108279 8.1819 8.718115 8.709244 7.32174 7.472766 3-Hydroxyglutaric acid_RT7 HMDB:HMDB00428 C 5H 8O 5 148 9.86 0.37 (S)-3-Sulfonatolactate_RT1 7.417098 7.531775 7.660532 7.529559 7.243104 7.762095 7.086996 7.554338 7.181336 7.335883 7.547295 7.912079 7.760226 8.31597 7.417459 7.456878 7.67969 7.674398 7.69583 7.743871 7.175545 7.559574 7.562914 (S)-3-Sulfonatolactate_RT1 HMDB:HMDB60176 C 3H 6O 6S 170 10.43 0.02 Viscutin 3_RT1 7.394523 6.830997 6.746336 7.839898 6.871065 5.448941 5.960519 7.240742 7.035773 6.857426 6.470207 7.214827 Viscutin 3_RT1 INCHIKEY:PZVKVKGBUIREFM-XZOPPUQASA-N C 20H 22O 9 406.1 7.22 0.01 Gamma-glutamyl-Serine_RT1 8.059598 8.416789 8.542913 8.379179 8.407091 8.644836 7.071189 6.828277 7.447465 7.33327 6.393967 6.371058 7.551857 8.155769 8.28287 8.800374 8.803827 8.44647 8.897189 7.352716 7.397142 7.144062 6.854453 6.618274 Gamma-glutamyl-Serine_RT1 HMDB:HMDB29158 C 8H 15N 3O 5 233.1 9.42 0 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-_RT1 8.064299 8.243445 8.157796 8.29605 8.658444 8.578984 8.408749 8.505567 8.136662 8.380964 8.684751 8.25491 8.307363 8.482823 8.40769 8.145558 8.19413 8.488293 8.393195 8.414838 8.314842 8.865815 8.523356 8.625938 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-_RT1 CASNO:77-99-6 C 6H 14O 3 134.1 1.39 0.03 3-Methylcytosine _RT9 8.556526 8.531958 8.405709 8.274226 8.502498 8.237147 8.308689 7.657132 8.318525 8.399391 8.114482 3-Methylcytosine _RT9 HMDB:HMDB11601 C 5H 7N 3O 125.1 23.65 0.01 D-Xylulose_RT6 9.194787 9.177825 9.452576 9.128217 9.231018 8.446538 8.568157 8.892596 8.251575 8.19422 7.98048 9.122004 9.307332 9.191854 9.054795 9.357156 9.444193 8.690965 8.742333 8.64797 8.595752 8.42412 8.277491 D-Xylulose_RT6 CASNO:551-84-8 C 5H 10O 5 150.1 9.29 0.01 Agrocybin_RT1 5.093455 5.959351 7.661306 6.557087 7.121936 Agrocybin_RT1 HMDB:HMDB30481 C 8H 5NO 2 147 2.89 0.65 PI(P-16:0/22:4(7Z,10Z,13Z,16Z)) 7.794508 7.894584 8.076942 7.760145 8.203433 8.062092 7.384328 7.570992 7.598605 7.343602 8.053296 7.830652 PI(P-16:0/22:4(7Z,10Z,13Z,16Z)) INCHIKEY:FEEOEIJSGFAZCE-NATBWNEISA-N C 47H 83O 12P 870.6 1.28 0 Tamarixetin_RT1 7.783627 Tamarixetin_RT1 HMDB:HMDB02937 C 16H 14O 7 318.1 3.41 0.34 Myricetin 7-(6''-galloylglucoside)_RT3 9.150641 9.058626 9.22177 8.86948 8.929205 9.103727 7.832479 7.263781 7.881165 7.368759 6.610032 7.475262 8.691007 8.742774 8.778594 8.878624 8.895674 7.88675 8.028123 6.628503 6.532912 5.879659 Myricetin 7-(6''-galloylglucoside)_RT3 HMDB:HMDB35463 C 28H 24O 17 632.1 9.59 0 3,15-Epoxy-6-caryophyllene_RT17 8.908797 3,15-Epoxy-6-caryophyllene_RT17 HMDB:HMDB36793 C 15H 24O 220.2 19.63 0.34 Entinostat_RT1 6.511832 5.754567 6.776852 6.430374 6.507215 7.959747 7.073972 7.032063 5.569233 6.235613 5.637175 7.040443 7.072558 6.074513 6.69372 Entinostat_RT1 CASNO:209783-80-2 C 21H 20N 4O 3 376.2 1.48 0 Fucosterol 5.751917 5.714233 6.495957 6.946119 7.198918 7.635295 6.143319 5.35262 5.554049 5.80706 6.104002 5.241309 5.797402 6.640471 6.394913 5.435764 Fucosterol HMDB:HMDB30021 C 29H 48O 412.4 1.47 0 decyl butyrate_RT2 8.852841 8.772761 8.808036 8.953551 8.6313 8.777484 5.522608 8.387474 7.348397 8.724676 8.614253 8.572046 9.034071 8.55493 8.757923 8.735574 8.46693 8.374909 8.440912 8.376031 8.306599 decyl butyrate_RT2 INCHIKEY:PUCQHFICPFUPKW-UHFFFAOYSA-N C 14H 28O 2 228.2 15.28 0.13 1-Deoxynojirimycin_RT6 6.772959 6.54511 6.750965 6.840445 7.032129 7.45874 7.206755 7.601111 7.797954 7.782517 7.579916 6.749419 6.442607 6.775581 7.405442 7.512567 7.368015 7.760675 7.482594 7.292806 7.907799 7.837972 7.750341 1-Deoxynojirimycin_RT6 CASNO:19130-96-2 C 6H 13NO 4 163.1 10.32 0 Epigallocatechin 3-O-(3,5-di-O-methylgallate)_RT2 6.271171 6.54546 6.167537 6.52487 6.955994 6.193381 8.029745 7.412088 7.185566 6.105406 5.639903 6.488421 7.288553 7.17971 7.051332 8.122828 8.325099 8.297272 8.659671 8.291965 Epigallocatechin 3-O-(3,5-di-O-methylgallate)_RT2 INCHIKEY:QAXISZJBSORHRN-NFBKMPQASA-N C 24H 22O 11 486.1 7.14 0.03 L-2-Amino-5-(methylthio)pentanoic acid_RT2 9.483035 L-2-Amino-5-(methylthio)pentanoic acid_RT2 HMDB:HMDB30406 C 6H 13NO 2S 163.1 11.47 0.34 Taurochenodeoxycholate-7-sulfate_RT1 6.787557 7.965699 7.785174 8.039143 7.665147 8.133634 7.709785 7.604738 7.371529 7.040132 7.587939 8.059966 7.419815 8.718775 8.405713 8.010551 8.476048 8.512772 8.078444 Taurochenodeoxycholate-7-sulfate_RT1 HMDB:HMDB02498 C 26H 45NO 9S 2 579.3 8.18 0 (Z)-N-[(4-hydroxyphenyl)methyl]ethoxycarbothioamide 4'-(tri-acetylrhamnoside) 8.110529 8.231485 8.607377 8.285498 8.345901 7.649275 7.582127 7.462645 7.769632 8.062389 7.866625 7.967635 7.937429 6.886544 7.057096 7.94522 6.727861 6.707637 6.816564 (Z)-N-[(4-hydroxyphenyl)methyl]ethoxycarbothioamide 4'-(tri-acetylrhamnoside) HMDB:HMDB31943 C 22H 29NO 9S 483.2 9.74 0.03 2-Aminomuconic acid semialdehyde_RT3 7.532862 7.643536 7.750801 7.614672 7.534073 7.363752 7.875958 2-Aminomuconic acid semialdehyde_RT3 HMDB:HMDB01280 C 6H 7NO 3 141 9.09 0.25 Imidazoleacetic acid riboside_RT4 8.797464 9.104809 Imidazoleacetic acid riboside_RT4 HMDB:HMDB02331 C 10H 14N 2O 6 258.1 11.78 0.51 Pelargonidin 3-sophoroside_RT2 6.495007 7.189102 7.03542 6.67464 6.351965 7.077903 7.999235 5.679093 6.924527 7.906148 6.746747 5.724292 5.219112 7.449319 7.358159 5.655179 7.482495 7.414616 6.953129 7.723371 8.183585 Pelargonidin 3-sophoroside_RT2 HMDB:HMDB33679 C 28H 33O 14 593.2 9.79 0.11 phenyl [1-(N-succinylamino)pentyl]phosphonate_RT5 8.447802 7.934701 6.251436 7.00476 7.706202 7.552085 7.551573 phenyl [1-(N-succinylamino)pentyl]phosphonate_RT5 INCHIKEY:FJQWWGCHPFSERW-CQSZACIVSA-N C 15H 22NO 6P 343.1 12.81 0.22 (±)-Glycerol 1,2-diacetate_RT4 8.199853 8.771016 (±)-Glycerol 1,2-diacetate_RT4 HMDB:HMDB31712 C 7H 12O 5 176.1 9.72 0.86 Isoglobotriaose 7.558681 7.687097 7.536894 7.647877 7.478734 5.491231 7.006122 7.523632 6.533774 6.618805 6.506324 6.056282 Isoglobotriaose HMDB:HMDB06598 C 19H 34O 15 502.2 9.66 0.01 1-O-Sinapoylglucose_RT6 7.677134 7.669818 7.791799 1-O-Sinapoylglucose_RT6 HMDB:HMDB41175 C 17H 22O 10 386.1 8.68 0.25 cis-beta-D-Glucosyl-2-hydroxycinnamate_RT2 8.521679 7.904517 8.870874 7.861107 8.850847 8.31681 8.845817 8.553309 cis-beta-D-Glucosyl-2-hydroxycinnamate_RT2 HMDB:HMDB60077 C 15H 18O 8 326.1 7.19 0.05 Methyl-delta-ionone_RT2 5.331762 6.195536 7.6953 7.918068 5.367712 5.674596 7.919524 5.528811 Methyl-delta-ionone_RT2 HMDB:HMDB32397 C 14H 22O 206.2 4.99 0.16 cis-3-Hexenyl b-primeveroside_RT1 6.962397 7.064976 6.810558 6.797571 6.397666 6.90591 6.555653 6.571613 5.953745 5.87694 5.58066 5.840353 5.974221 cis-3-Hexenyl b-primeveroside_RT1 HMDB:HMDB31690 C 17H 30O 10 394.2 1.48 0 9alpha-(3-Methyl-2E-pentenoyloxy)-4S-hydroxy-10(14)-oplopen-3-one_RT12 7.996281 8.411777 8.10644 8.48174 8.266691 9alpha-(3-Methyl-2E-pentenoyloxy)-4S-hydroxy-10(14)-oplopen-3-one_RT12 HMDB:HMDB40954 C 21H 32O 4 348.2 28.51 0.77 NCGC00347799-02!2,5-bis(4-hydroxyphenyl)-3,6-dimethoxyphenol 7.082289 NCGC00347799-02!2,5-bis(4-hydroxyphenyl)-3,6-dimethoxyphenol INCHIKEY:YNEMPXKRLPZFAX-UHFFFAOYSA-N C 20H 18O 5 338.1 8.76 0.34 25-hydroxy-1beta-hydroxymethyl-26,27-dimethyl-16,17-didehydro-3-epivitamin D3 / 25-hydroxy-1beta-hydroxymethyl-26,27-dimethyl-16,17-didehydro-3-epicholecalciferol 6.534188 5.614645 5.987402 6.7122 6.335104 6.589277 6.553933 7.129548 6.752869 6.503782 5.849435 6.976425 6.59261 7.38479 6.399733 6.509902 5.951248 25-hydroxy-1beta-hydroxymethyl-26,27-dimethyl-16,17-didehydro-3-epivitamin D3 / 25-hydroxy-1beta-hydroxymethyl-26,27-dimethyl-16,17-didehydro-3-epicholecalciferol INCHIKEY:SJYYYLWRBNUXAW-PWXWANPYSA-N C 30H 48O 3 456.4 1.44 0.8 Oxazolam_RT1 6.264457 7.439867 7.388885 7.449911 7.823876 7.766143 7.564254 6.961982 7.019231 Oxazolam_RT1 CASNO:24143-17-7 C 18H 17ClN 2O 2 328.1 7.31 0.17 Epimesquitol-4alpha-ol_RT5 7.651164 7.187139 7.45026 8.447714 7.904745 7.355081 7.342495 7.288112 6.717206 6.377687 7.171041 8.074252 7.636091 7.795339 7.272646 6.274234 Epimesquitol-4alpha-ol_RT5 INCHIKEY:JEUXGAUBSWADEA-MRVWCRGKSA-N C 15H 14O 7 306.1 11.16 0 5,10-Epoxy-muurolane_RT7 8.516527 5,10-Epoxy-muurolane_RT7 INCHIKEY:OAXPUWUDEOULDN-BHPKHCPMSA-N C 15H 24O 220.2 7.66 0.85 2-Amino-3,8-dimethylimidazo[4,5-f ]quinoxaline_RT2 5.961354 6.300102 6.561999 7.028034 6.390631 5.664381 5.429303 6.652982 7.004147 7.099606 5.580454 6.40889 6.784174 2-Amino-3,8-dimethylimidazo[4,5-f ]quinoxaline_RT2 CASNO:77500-04-0 C 11H 11N 5 213.1 7.18 0.97 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine_RT2 7.351297 6.726869 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine_RT2 CASNO:130614-06-1 C 42H 80NO 8P 757.6 2.16 0.04 Quinoline_RT1 7.574337 7.203415 7.156268 7.416442 7.260773 Quinoline_RT1 HMDB:HMDB33731 C 9H 7N 129.1 1.48 0 GlcCer(d14:2(4E,6E)/20:0(2OH))_RT3 7.341146 7.542878 7.587987 7.928089 7.597608 7.730495 7.89999 8.138336 7.486865 8.304951 7.731521 7.264504 GlcCer(d14:2(4E,6E)/20:0(2OH))_RT3 INCHIKEY:VETJZUNRYAUFJO-SAWQETFNSA-N C 40H 75NO 9 713.5 8.98 0.31 1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone 6.271411 6.205922 6.726089 7.227583 5.367437 6.317754 7.471945 1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone HMDB:HMDB32527 C 12H 18O 6 258.1 10.46 0.01 Torosaflavone C_RT2 8.273273 8.288785 8.22011 8.094085 8.302354 8.121928 8.363565 Torosaflavone C_RT2 INCHIKEY:JQIASYPXXAIEFJ-KSFYIVLOSA-N C 22H 16O 8 408.1 11.24 0 Epigallocatechin 3-O-(3,5-di-O-methylgallate)_RT1 7.35057 8.273859 Epigallocatechin 3-O-(3,5-di-O-methylgallate)_RT1 INCHIKEY:QAXISZJBSORHRN-NFBKMPQASA-N C 24H 22O 11 486.1 6.4 0.87 PtdIns-(1,2-dioctanoyl) 7.531255 6.6373 5.984697 6.797163 7.184833 7.437561 7.691627 PtdIns-(1,2-dioctanoyl) CASNO:105172-95-0 C 25H 47O 13P 586.3 8.66 0.45 Glucopyranosylmoranoline_RT1 8.260167 9.287575 9.361242 9.310627 8.610757 8.937039 9.253845 9.018282 9.217202 8.51592 Glucopyranosylmoranoline_RT1 HMDB:HMDB59718 C 12H 23NO 9 325.1 9.59 0.08 (-)-abscisic acid_RT4 7.238206 7.086101 7.796045 7.063115 7.265729 7.132014 6.983882 6.322185 8.133664 7.150548 6.268088 5.968595 7.024247 7.111645 7.318436 6.706563 6.086464 6.021245 (-)-abscisic acid_RT4 INCHIKEY:JLIDBLDQVAYHNE-QHFMCZIYSA-N C 15H 20O 4 264.1 8.64 0.33 Gossypetin 3,8-dimethyl ether_RT1 7.48773 8.657198 8.75894 7.436373 8.332497 8.438539 5.405353 6.787207 8.030674 8.675569 8.090109 7.680754 Gossypetin 3,8-dimethyl ether_RT1 INCHIKEY:RRYQDECFPVYHLR-UHFFFAOYSA-N C 17H 14O 8 346.1 2.36 0 Decarbamoylgonyautoxin III_RT3 8.469593 8.287705 8.311879 8.352064 7.7789 8.463474 6.811307 7.157549 6.400188 6.723229 7.008418 7.460948 8.161718 8.278641 7.529486 6.385616 7.06294 6.764587 6.71047 6.427605 Decarbamoylgonyautoxin III_RT3 HMDB:HMDB40137 C 9H 16N 6O 7S 352.1 9.71 0 Isorhamnetin 7-glucoside_RT1 7.698364 7.605421 7.379856 5.682055 6.643972 Isorhamnetin 7-glucoside_RT1 HMDB:HMDB29479 C 22H 22O 12 478.1 2.89 0 Lacto-N-triose I 7.072703 7.113511 7.11454 5.687374 7.258411 7.195507 7.266073 7.152602 7.610719 7.540665 7.004411 7.210032 7.169692 7.083343 6.926689 7.355267 6.462432 7.135211 7.461757 7.237915 7.273813 7.396414 6.84666 7.125795 Lacto-N-triose I HMDB:HMDB39750 C 20H 35NO 16 545.2 10.6 0.61 3-(Carboxymethyl)-3-hydroxypentanedioic acid_RT3 8.471589 8.419479 8.669894 9.734298 8.611323 9.72253 8.122353 8.358805 8.195105 9.749841 8.655421 8.624525 8.555094 8.491217 8.751142 9.068881 8.949711 8.629665 8.280336 3-(Carboxymethyl)-3-hydroxypentanedioic acid_RT3 HMDB:HMDB59932 C 7H 10O 7 206 9.41 0.02 PyroGlu-Gln_RT3 7.332278 7.432028 5.949632 7.86277 7.635511 7.587144 7.300515 5.886785 6.013021 6.699481 7.616398 6.434724 7.568036 7.97752 7.799886 5.64752 5.762404 6.362565 5.514471 PyroGlu-Gln_RT3 INCHIKEY:ILAITOFTZJRIFJ-UHFFFAOYSA-N C 10H 15N 3O 5 257.1 8.96 0.02 gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide_RT3 7.659032 7.837 6.972212 7.65724 7.883522 8.410128 7.332658 8.050377 7.397505 gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide_RT3 HMDB:HMDB31870 C 11H 18N 2O 6S 306.1 10.37 0.21 Peruvianoside I_RT2 6.920067 6.50008 6.490417 5.874218 6.773318 7.06549 6.841646 7.189578 7.344672 7.661594 7.318717 7.156383 7.211984 6.870827 6.846395 6.970137 7.168814 6.944932 7.052876 7.55257 7.416921 7.676554 7.599949 7.643943 Peruvianoside I_RT2 INCHIKEY:JUTUYETVYPXSNI-WFIUMUFCSA-N C 23H 26O 12 494.1 8.49 0 5-Hydroxythalidomide_RT1 7.172145 5-Hydroxythalidomide_RT1 HMDB:HMDB13871 C 13H 10N 2O 5 274.1 3.03 0.34 Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine_RT2 8.024451 8.044267 8.008621 7.895562 6.982723 8.004347 6.057697 7.543129 8.033009 7.636448 6.285986 7.253882 7.86281 7.851876 7.357138 7.990388 7.4113 8.472266 7.848083 7.930267 8.162214 7.833881 Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine_RT2 HMDB:HMDB40333 C 8H 17NS 2 191.1 1.29 0.28 Dihydrouracil_RT4 8.212666 8.490182 8.414008 8.504978 8.472544 8.80153 9.227465 9.033337 9.023256 9.095768 9.460807 9.051146 9.036259 9.064833 8.796127 9.10955 9.257636 9.368528 8.935086 9.252067 8.933564 9.310277 9.193821 9.221051 Dihydrouracil_RT4 CASNO:504-07-4 C 4H 6N 2O 2 114 10.11 0 Gallocatechin-4beta-ol_RT2 7.696748 8.469785 8.01949 7.907822 8.071681 7.869076 8.347737 8.611661 7.165644 7.701431 8.72016 7.524603 7.736964 7.153694 5.931736 5.583119 Gallocatechin-4beta-ol_RT2 INCHIKEY:ZEACOKJOQLAYTD-SOUVJXGZSA-N C 15H 14O 8 322.1 9.61 0.12 10E,12E,14Z-Hexadecatrienal_RT3 8.261546 10E,12E,14Z-Hexadecatrienal_RT3 INCHIKEY:QXMRYABYXKUWCX-ZQCKCTFASA-N C 16H 26O 234.2 13.98 0.34 Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate 7.24381 7.413324 7.364769 7.156898 7.790588 7.694378 6.158954 7.533496 7.41043 7.802258 7.613205 6.980422 6.394569 Methyl (9Z)-8'-oxo-6,8'-diapo-6-carotenoate HMDB:HMDB31979 C 23H 28O 3 352.2 1.42 0.01 PI(P-20:0/12:0)_RT4 8.387279 8.422246 8.663688 8.502377 8.434396 8.126001 8.398834 PI(P-20:0/12:0)_RT4 INCHIKEY:BAGJEIBGNQBMGZ-OAMTVNCLSA-N C 41H 79O 12P 794.5 9.75 0.08 Patuletin 3,7-bis(3-acetylrhamnoside) 6.362125 6.868563 6.066309 7.548755 6.1903 7.147746 6.903185 6.897922 6.708351 7.140021 7.17684 7.511785 6.907574 7.24192 7.438047 7.250878 5.576357 6.708869 Patuletin 3,7-bis(3-acetylrhamnoside) INCHIKEY:SASUJDCJYTVPMQ-QHWYEHNSSA-N C 32H 36O 18 708.2 9.97 0.73 .epsilon.-(2,4-Dinitrophenyl)-L-lysine, butyl ester_RT2 7.079 .epsilon.-(2,4-Dinitrophenyl)-L-lysine, butyl ester_RT2 CASNO:1037597-83-3 C 16H 24N 4O 6 368.2 1.58 0.34 Pollenitin 8-acetate_RT1 7.468753 7.880484 7.468694 8.07887 7.28419 7.411391 8.941043 8.676893 9.536648 8.323917 8.763145 7.759322 6.413263 7.249188 7.52132 7.750192 7.893618 7.281535 9.699661 9.8525 9.670035 7.425766 7.552015 7.524286 Pollenitin 8-acetate_RT1 INCHIKEY:ILFLUWBVDTWXDJ-UHFFFAOYSA-N C 18H 14O 8 358.1 9.39 0.02 8-Hydroxyquercetagetin 7.710081 7.548004 7.694359 7.507712 7.536915 6.912276 7.267453 6.155481 5.084299 7.395257 7.205979 7.729022 7.632614 7.105098 7.079527 7.063615 7.630027 6.214182 8-Hydroxyquercetagetin INCHIKEY:IVVIBMKOLWEERH-UHFFFAOYSA-N C 15H 10O 9 334 9.64 0 lysoDGTS 11:0 5.909467 7.067948 7.135979 5.938785 6.984272 7.514239 7.271484 5.792209 7.534774 7.330729 7.349612 7.381765 7.243826 6.922828 5.285322 7.709259 7.490213 7.476831 7.614289 7.424446 7.172586 lysoDGTS 11:0 INCHIKEY:LRYMXDKLZHQMTN-UHFFFAOYNA-N C 21H 41NO 6 403.3 1.43 0.31 Corchorusoside E_RT3 7.697473 8.132818 Corchorusoside E_RT3 HMDB:HMDB32828 C 41H 64O 19 860.4 2.22 0.39 6-(alpha-D-Glucosaminyl)-1D-myo-inositol_RT8 9.474865 8.820237 10.42062 6-(alpha-D-Glucosaminyl)-1D-myo-inositol_RT8 HMDB:HMDB11668 C 12H 23NO 10 341.1 13.5 0.74 4-Methoxycoumarin_RT1 7.526149 7.444117 7.528721 7.329 7.668403 7.776299 7.883539 7.7193 7.813939 7.449036 7.539778 7.647293 7.663332 7.455462 7.630529 7.81672 7.653418 4-Methoxycoumarin_RT1 CASNO:20280-81-3 C 10H 8O 3 176 1.46 0.02 PE(15:1(9Z)/19:1(9Z))_RT2 7.804363 7.870492 6.775677 7.730898 7.717735 PE(15:1(9Z)/19:1(9Z))_RT2 INCHIKEY:MCKGFHJXGTVTMX-WCCXBCNRSA-N C 39H 74NO 8P 715.5 9.1 0.7 Emmotin A_RT4 7.930326 Emmotin A_RT4 INCHIKEY:GRTATZFIZSZURL-GXTWGEPZSA-N C 16H 22O 4 278.2 3.41 0.34 Val-Ser_RT2 8.45499 7.846966 8.34456 8.241852 7.696242 Val-Ser_RT2 INCHIKEY:STTYIMSDIYISRG-UHFFFAOYSA-N C 8H 16N 2O 4 204.1 8.46 0.69 MLS001140677-01!_RT1 5.727636 5.402773 5.455568 6.661667 6.63051 6.57907 7.107115 6.175657 7.664556 6.15108 6.41504 6.137433 5.86916 MLS001140677-01!_RT1 INCHIKEY:ZXKWIJYSLSNFLY-VEPNZUSMSA-N C 32H 28N 4O 5 548.2 1.49 0 Corchorusoside E_RT2 7.451941 7.753747 6.998844 6.763642 6.786002 8.183501 8.41403 6.83873 7.893337 7.608965 6.902068 7.298316 6.268755 6.684029 8.406803 7.599874 7.655792 7.686062 8.004216 8.271359 7.94318 7.397683 Corchorusoside E_RT2 HMDB:HMDB32828 C 41H 64O 19 860.4 1.46 0.4 Eremopetasin sulfoxide 6.317933 6.269607 7.958953 5.882268 5.369273 6.008248 6.121687 Eremopetasin sulfoxide HMDB:HMDB32003 C 19H 26O 4S 350.2 8.74 0 RIBOFLAVIN_RT1 7.123514 RIBOFLAVIN_RT1 INCHIKEY:AUNGANRZJHBGPY-UHFFFAOYSA-N C 17H 20N 4O 6 376.1 6.64 0.34 1-Hexadecanoyl-sn-glycero-3-phosphoethanolamine_RT3 7.314025 6.327362 7.345463 7.307295 1-Hexadecanoyl-sn-glycero-3-phosphoethanolamine_RT3 INCHIKEY:YVYMBNSKXOXSKW-UHFFFAOYSA-N C 21H 44NO 7P 453.3 7.13 0.39 Urocanic acid_RT3 7.88401 Urocanic acid_RT3 HMDB:HMDB00301 C 6H 6N 2O 2 138 6.55 0.85 Tomenin_RT2 5.047884 7.908708 8.07516 6.210356 Tomenin_RT2 HMDB:HMDB33900 C 17H 20O 10 384.1 8.92 0.61 Corchorusoside E_RT1 7.733636 Corchorusoside E_RT1 HMDB:HMDB32828 C 41H 64O 19 860.4 1.38 0.34 Linamarin_RT2 7.856918 8.497978 8.078053 7.747551 7.845074 7.324578 7.304837 8.142566 8.096622 8.166948 8.367251 8.132442 7.880248 8.136716 8.216132 8.601205 7.991471 8.030632 8.941592 Linamarin_RT2 HMDB:HMDB33699 C 10H 17NO 6 247.1 10.22 0.02 Cluster of Harderoporphyrin_RT2 8.714064 8.788664 8.885128 8.731343 8.355012 8.634377 8.103187 8.743969 8.655244 8.591504 Cluster of Harderoporphyrin_RT2 HMDB:HMDB00683 C 35H 36N 4O 6 608.3 8.43 0.14 Harderoporphyrin_RT2 8.714064 8.103187 7.422417 Harderoporphyrin_RT2 HMDB:HMDB00683 C 35H 36N 4O 6 608.3 8.43 0.61 Oxyacanthine 8.788664 8.885128 8.731343 8.355012 8.634377 8.743969 8.629063 8.591504 Oxyacanthine HMDB:HMDB30172 C 37H 40N 2O 6 608.3 7.99 0.04 Reserpine_RT2 8.714064 8.788664 8.885128 8.731343 8.355012 8.634377 8.103187 8.743969 8.655244 8.591504 Reserpine_RT2 CASNO:50-55-5 C 33H 40N 2O 9 608.3 8.21 0.14 Epigallocatechin 3-O-(3,5-di-O-methylgallate)_RT3 8.36767 8.335643 7.655937 7.639725 Epigallocatechin 3-O-(3,5-di-O-methylgallate)_RT3 INCHIKEY:QAXISZJBSORHRN-NFBKMPQASA-N C 24H 22O 11 486.1 7.15 0.54 Pipecolic acid_RT3 8.975827 8.071252 8.811611 9.075706 8.879662 8.729369 Pipecolic acid_RT3 HMDB:HMDB00070 C 6H 11NO 2 129.1 8.78 0.02 lysoPC 18:2_RT1 7.908304 7.887568 7.819169 8.075073 7.826272 7.76577 9.118112 9.501311 8.992889 8.590364 8.482053 8.887142 8.188082 8.201906 7.99008 8.446692 8.217941 8.556762 8.429549 8.543669 9.342259 8.755688 9.017413 lysoPC 18:2_RT1 INCHIKEY:AXFAVZQXPFQIEI-IXPSVHCVNA-N C 26H 50NO 7P 519.3 1.44 0 Myristyl sulfate_RT1 8.881287 8.155848 8.177114 7.996536 8.307946 8.14479 8.083082 8.346558 8.069049 8.412099 8.249846 8.337677 8.312437 8.473182 8.190581 7.93282 8.215837 7.993201 8.629896 8.605797 8.567065 7.906646 8.147848 7.948334 Myristyl sulfate_RT1 CASNO:4754-44-3 C 14H 30O 4S 294.2 0.85 0.43 N-a-Acetylcitrulline_RT2 6.445984 5.809711 6.743271 7.66084 7.72206 7.602352 7.51492 8.211947 7.391533 6.640718 7.200665 6.696014 6.750515 7.450018 7.104516 8.046249 7.435215 7.057604 7.498824 7.951948 7.845591 N-a-Acetylcitrulline_RT2 HMDB:HMDB00856 C 8H 15N 3O 4 217.1 10.72 0 NCGC00385363-01!(3-hydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone_RT3 8.616578 8.620581 8.876038 8.414525 8.825205 8.844456 9.009936 8.88986 8.797728 8.790234 8.998466 8.759856 8.964071 8.812903 8.835447 8.93729 8.541176 8.736032 9.073643 8.727889 8.6821 8.881823 8.683944 8.721531 NCGC00385363-01!(3-hydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone_RT3 INCHIKEY:QWRYPHZJTWQLFX-UHFFFAOYSA-N C 13H 10O 5 246.1 9.52 0.61 NCGC00380127-01!5,6-dibenzoyloxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid_RT1 5.417599 5.360743 5.44739 6.374635 6.828493 6.50209 7.743757 7.349123 6.599387 NCGC00380127-01!5,6-dibenzoyloxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid_RT1 INCHIKEY:KNKHXYYGNZZSEJ-UHFFFAOYSA-N C 30H 32O 13 600.2 10.09 0.21 Gluten exorphin B4 5.40275 6.982171 6.110039 6.669342 6.287905 5.996927 6.367633 5.68879 8.02317 5.166177 7.149247 6.520041 6.342154 7.055327 Gluten exorphin B4 HMDB:HMDB59794 C 24H 27N 5O 9 529.2 8.72 0.08 10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene_RT9 8.201472 8.461591 8.336078 8.312175 7.783461 8.246774 8.138519 8.381015 8.250817 8.538176 7.984282 7.954401 8.484198 7.960495 8.325492 8.358242 7.002995 8.066699 7.928236 8.115771 7.835573 7.895753 10-Isopropyl-2,7-dimethyl-1-oxaspiro[4.5]deca-3,6-diene_RT9 HMDB:HMDB36024 C 14H 22O 206.2 26.38 0.61 PyroGlu-Cys-Arg_RT1 6.281118 6.574844 6.923206 6.348589 6.766233 6.771811 7.125519 7.069921 6.944279 7.436238 6.555458 7.956146 5.842303 6.289979 6.191641 5.640013 5.783599 6.563406 6.620461 6.356872 6.655222 5.952484 6.513376 PyroGlu-Cys-Arg_RT1 INCHIKEY:YPHAQXAWYDWYQL-UHFFFAOYSA-N C 14H 24N 6O 5S 388.2 1.32 0 5-Acetylamino-6-formylamino-3-methyluracil_RT2 9.218575 8.897411 9.043786 9.089569 9.353383 9.069246 8.132545 7.642143 8.936604 8.419829 8.617023 8.756408 8.381624 9.130488 8.945045 8.762404 8.714627 8.710098 7.994266 9.114071 5-Acetylamino-6-formylamino-3-methyluracil_RT2 HMDB:HMDB11105 C 8H 10N 4O 4 226.1 9.67 0.02 Acetal R_RT3 7.000185 5.80968 5.907194 6.275968 7.98693 6.705537 6.66364 5.886806 5.4728 6.368066 6.354445 Acetal R_RT3 HMDB:HMDB36824 C 13H 20O 2 208.1 2.83 0.79 Dihydrolipoate_RT2 8.262877 8.058502 8.238745 7.654215 7.790974 8.837908 8.065096 8.616693 8.506859 7.78416 7.916834 Dihydrolipoate_RT2 HMDB:HMDB12210 C 8H 16O 2S 2 208.1 10.01 0.99 8S-HETrE_RT2 7.211029 7.27979 8S-HETrE_RT2 INCHIKEY:SKIQVURLERJJCK-RDCCVJQZSA-N C 20H 34O 3 322.3 1.41 0.42 2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one_RT6 6.924191 7.071625 5.280684 7.073167 6.987714 7.469185 6.88624 7.436616 7.349599 6.263381 7.226589 5.534624 5.726338 6.565012 6.380024 6.711648 7.463148 6.952361 6.548056 6.805252 6.557837 6.491307 2-Acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4H-azepine-4-one_RT6 HMDB:HMDB35177 C 9H 13NO 4 199.1 8.06 0.6 (S)-alpha-Amino-4-carboxy-3-furanpropanoic acid 6.553585 5.927106 6.355255 6.902233 6.364142 6.660266 6.227346 5.654671 6.269191 6.440311 6.986492 7.728818 6.979535 7.510296 (S)-alpha-Amino-4-carboxy-3-furanpropanoic acid HMDB:HMDB29414 C 8H 9NO 5 199 1.45 0 Trimethylsilyl temazepam_RT6 7.947638 7.878913 8.174712 8.123081 Trimethylsilyl temazepam_RT6 CASNO:35147-95-6 C 19H 21ClN 2O 2Si 372.1 8.73 0.51 3-Hydroxymandelic acid_RT2 8.212366 3-Hydroxymandelic acid_RT2 CASNO:17119-15-2 C 8H 8O 4 168 6.48 0.34 2-Furanylmethyl propanoate_RT2 7.423699 7.474838 7.528314 7.926049 7.469148 7.631103 8.014762 6.593793 7.556479 7.336725 2-Furanylmethyl propanoate_RT2 HMDB:HMDB37728 C 8H 10O 3 154.1 2.57 0.06 Mycosanoic acid (C24)_RT2 7.299482 Mycosanoic acid (C24)_RT2 INCHIKEY:QYNTVLCDAYKUMH-GOTSBHOMSA-N C 24H 48O 2 368.4 1.43 0.85 3-Hydroxyglutaric acid_RT8 7.41555 8.934694 7.668037 7.445145 8.164823 8.009302 7.445651 3-Hydroxyglutaric acid_RT8 HMDB:HMDB00428 C 5H 8O 5 148 9.86 0.38 Thiomorpholine 3-carboxylate_RT2 7.791254 Thiomorpholine 3-carboxylate_RT2 HMDB:HMDB59611 C 5H 9NO 2S 147 6.55 0.85 Cinnamyl cinnamate 7.489489 7.491848 7.431439 7.352939 7.519318 7.625782 6.717448 6.891114 6.252688 5.597081 6.215666 7.714319 7.891924 7.791852 7.021777 6.412426 6.897705 6.575284 Cinnamyl cinnamate HMDB:HMDB33832 C 18H 16O 2 264.1 7.57 0 Cluster of ent-8-epi-15-E2c-IsoP_RT2 7.161066 6.118757 6.580056 7.037677 6.702935 6.926295 6.154415 6.15194 6.636003 7.082312 6.708648 8.632936 6.941545 7.053445 7.909071 7.767785 6.375634 6.526487 6.291528 6.296922 6.212976 Cluster of ent-8-epi-15-E2c-IsoP_RT2 INCHIKEY:XEYBRNLFEZDVAW-SODXPYFYSA-N C 20H 32O 5 352.2 1.45 0.15 ent-8-epi-15-E2c-IsoP_RT2 7.161066 6.118757 6.580056 7.037677 6.702935 6.926295 6.154415 6.15194 6.636003 7.082312 6.708648 8.632936 6.941545 7.053445 7.909071 7.767785 6.375634 6.526487 6.291528 6.296922 6.212976 ent-8-epi-15-E2c-IsoP_RT2 INCHIKEY:XEYBRNLFEZDVAW-SODXPYFYSA-N C 20H 32O 5 352.2 1.45 0.15 Encainide_RT1 7.161066 6.118757 6.580056 7.037677 6.702935 6.926295 6.154415 6.636003 6.708648 7.697899 6.941545 7.053445 7.422522 7.363217 6.375634 6.526487 6.291528 6.296922 6.212976 Encainide_RT1 HMDB:HMDB15359 C 22H 28N 2O 2 352.2 1.43 0.01 Liquiritigenin 7-apiofuranoside-4'-glucoside_RT6 7.940396 7.797058 8.049253 7.699854 7.701544 Liquiritigenin 7-apiofuranoside-4'-glucoside_RT6 INCHIKEY:KEABDZDFSMGRQX-UPVPDIFPSA-N C 26H 30O 13 550.2 10.62 0.72 Salicylic acid beta-D-glucoside_RT1 6.641566 7.08408 7.238422 7.673834 7.941831 7.09482 7.284849 7.115303 7.630695 7.255648 7.191669 6.876038 6.604827 7.009126 6.743885 7.513299 7.32163 7.724868 6.61398 7.053638 6.78774 7.261735 5.511725 Salicylic acid beta-D-glucoside_RT1 HMDB:HMDB41271 C 13H 16O 8 300.1 7.63 0.49 6-O-(3R,4-dihydroxy-2-methylene-butanoyl)-beta-D-glucopyranose_RT2 7.447912 7.151135 7.468059 7.627529 7.596861 8.00723 7.075982 7.689609 6-O-(3R,4-dihydroxy-2-methylene-butanoyl)-beta-D-glucopyranose_RT2 INCHIKEY:FMHJNIRDGYFPEC-WYFQEVEQSA-N C 11H 18O 9 294.1 8.47 0.51 Phyllanthusol A 8.408554 8.44117 8.498375 8.243721 8.476175 8.037321 8.245503 8.0957 8.099377 7.896903 7.75038 7.720767 7.906366 8.360888 8.099296 7.790941 7.161763 7.0322 7.518047 7.567666 8.282087 7.790646 8.224708 7.971991 Phyllanthusol A HMDB:HMDB35942 C 35H 49NO 19 787.3 10.09 0.01 Cyclohexasiloxane, dodecamethyl-_RT4 8.779001 Cyclohexasiloxane, dodecamethyl-_RT4 CASNO:540-97-6 C 12H 36O 6Si 6 444.1 15.64 0.85 1,3-Dimethyl-2-imidazolidinon_RT2 8.023967 7.923705 8.127673 8.279504 7.479393 7.891951 7.910972 7.75096 7.868207 8.318273 7.505152 8.033483 8.531097 8.344168 8.365971 7.250369 7.382335 7.743594 7.644488 7.887052 7.479376 7.014866 8.13459 6.9218 1,3-Dimethyl-2-imidazolidinon_RT2 INCHIKEY:CYSGHNMQYZDMIA-UHFFFAOYSA-N C 5H 10N 2O 114.1 10.42 0.02 Vitamin D3 butyrate_RT2 6.005206 7.200511 5.930975 7.285125 7.28118 7.42564 7.334605 7.231041 7.001474 7.586764 7.365211 7.265102 7.799657 7.807892 7.794502 7.211923 7.477548 Vitamin D3 butyrate_RT2 INCHIKEY:QUUDUVNKJWQDFG-BXWGOXEHSA-N C 31H 50O 2 454.4 1.43 0.02 (E)-3-(4-Hydroxyphenyl)-2-propenal_RT2 7.896558 7.434165 8.343161 8.059465 7.81466 8.125408 8.071931 7.693804 7.633893 8.097122 8.115614 8.097378 (E)-3-(4-Hydroxyphenyl)-2-propenal_RT2 HMDB:HMDB40986 C 9H 8O 2 148.1 7.92 0.15 Paracetamol sulfate 7.84196 7.78411 7.476972 7.808876 7.470235 7.473514 7.892996 7.580947 7.729377 7.690942 7.821798 7.693991 6.890758 5.756869 6.266799 7.029706 7.707135 7.474804 7.383572 7.578771 7.122342 7.71055 7.743737 7.871466 Paracetamol sulfate HMDB:HMDB59911 C 8H 9NO 5S 231 9.76 0 Humulene epoxide I_RT3 8.741423 Humulene epoxide I_RT3 HMDB:HMDB38209 C 15H 24O 220.2 2.2 0.85 Glabrin C 8.075024 8.072859 8.202913 7.654625 7.557393 7.612584 5.93774 7.819924 8.288604 7.33201 7.350612 7.433338 6.611558 Glabrin C HMDB:HMDB33612 C 41H 64N 8O 9 812.5 1.37 0 N5-Acetyl-N2-gamma-L-glutamyl-L-ornithine_RT2 8.159166 8.002604 7.960855 8.153704 7.759942 7.914586 8.073236 7.774046 8.149323 7.697047 8.44362 7.731649 N5-Acetyl-N2-gamma-L-glutamyl-L-ornithine_RT2 HMDB:HMDB39423 C 12H 21N 3O 6 303.1 9.6 0.18 N-Undecylbenzenesulfonic acid 8.997355 8.831637 9.554969 8.768944 9.695936 8.884168 8.638902 8.851664 8.686983 8.825878 8.832895 8.731786 9.029428 9.122505 9.021241 8.975863 8.971153 9.021479 9.039413 8.882024 8.79731 8.925783 8.837334 8.952225 N-Undecylbenzenesulfonic acid HMDB:HMDB32549 C 17H 28O 3S 312.2 0.9 0.27 p-tert-Octylphenol tridecaglycol ether 7.888031 8.055976 8.076557 8.024967 7.786045 8.012424 7.653352 7.959309 8.114732 7.439238 7.221534 7.488266 6.240083 5.37131 p-tert-Octylphenol tridecaglycol ether CASNO:108437-63-4 C 40H 74O 14 778.5 1.05 0 Glucosamine_RT5 10.68584 10.50123 10.59352 10.78664 10.77411 10.24196 10.26463 9.620778 10.21108 10.54659 10.67419 10.05217 Glucosamine_RT5 INCHIKEY:MSWZFWKMSRAUBD-QZABAPFNSA-N C 6H 13NO 5 179.1 9.06 0.07 Haploside A_RT2 6.635112 5.600298 6.437413 5.83293 5.913385 6.006993 8.148632 7.610145 7.621292 6.899106 7.229849 6.648466 5.559799 Haploside A_RT2 INCHIKEY:JEXCKOGBYYLXKD-QZEDXALLSA-N C 24H 24O 14 536.1 8.67 0 Phosphonic acid, 1,2-ethanediylbis-, tetraethyl ester_RT2 7.774882 Phosphonic acid, 1,2-ethanediylbis-, tetraethyl ester_RT2 CASNO:995-32-4 C 10H 24O 6P 2 302.1 5.76 0.85 Veranisatin B_RT3 7.373707 7.589701 7.426848 7.645127 7.596611 7.196585 7.077747 6.700366 7.045924 7.578937 5.727422 7.638671 7.088699 7.2154 7.477391 7.032791 6.889064 7.45885 7.816072 7.079906 8.027223 7.473979 7.42407 Veranisatin B_RT3 HMDB:HMDB40664 C 16H 20O 9 356.1 9.03 0.09 Asp-Glu_RT4 5.802358 6.671129 7.028945 6.868867 6.913308 8.008972 5.541406 7.058951 7.534523 7.929628 7.788056 8.010389 7.855976 6.975353 7.145798 7.317949 7.178162 Asp-Glu_RT4 INCHIKEY:CKAJHWFHHFSCDT-UHFFFAOYSA-N C 9H 14N 2O 7 262.1 10.47 0.01 5-Methoxyindoleacetate 9.134277 7.351105 7.624133 8.440447 7.426978 7.388959 7.748812 7.860749 7.822395 9.015651 7.794772 7.792719 7.256213 7.515063 9.111748 7.162642 7.37401 7.50248 8.579813 7.996192 7.828849 8.855124 7.4666 7.383239 5-Methoxyindoleacetate HMDB:HMDB04096 C 11H 11NO 3 205.1 9.16 0.97 Theogallinin 7.357193 7.330006 7.097633 7.284143 7.154585 7.19362 7.051435 8.326142 8.166228 8.049952 7.316837 7.635708 7.785878 6.644372 5.932547 6.179249 Theogallinin HMDB:HMDB40434 C 36H 32O 21 800.1 9.6 0 Phthalic anhydride_RT6 9.05315 Phthalic anhydride_RT6 CASNO:85-44-9 C 8H 4O 3 148 8.63 0.34 Ourateacatechin_RT3 7.541738 6.966894 7.592038 7.562677 Ourateacatechin_RT3 INCHIKEY:ITDYPNOEEHONAH-UKRRQHHQSA-N C 16H 16O 7 320.1 8.46 0.34 Viscutin 1_RT3 7.893974 Viscutin 1_RT3 INCHIKEY:TXPZFODNQVHXLF-RLFCAORJSA-N C 27H 26O 11 526.1 6.92 0.34 (3S)-11-cis-3-hydroxyretinal_RT1 5.691947 6.349188 6.230117 5.40675 6.01771 7.715827 6.114876 5.996612 6.14766 6.959802 6.519979 6.464372 5.363858 5.287126 6.535509 8.313161 6.661522 7.009927 6.896211 (3S)-11-cis-3-hydroxyretinal_RT1 INCHIKEY:QPRQNCDEPWLQRO-GQSKFBJNSA-N C 20H 28O 2 300.2 1.45 0.61 DG(14:0/17:2(9Z,12Z)/0:0)[iso2] 6.653188 6.671602 6.021434 6.974738 6.925287 7.181943 6.329807 6.880005 7.632167 7.610663 6.637087 6.14345 6.532188 6.804405 7.579346 6.965372 7.109509 7.252638 7.355237 7.105342 7.35434 5.820232 DG(14:0/17:2(9Z,12Z)/0:0)[iso2] INCHIKEY:ZTVOWOFMXNBYQI-CQDQLOAZSA-N C 34H 62O 5 550.5 1.22 0.32 Cluster of 2'-Hydroxydihydrodaidzein_RT3 8.153996 7.542909 8.527332 8.266251 7.954036 7.131546 6.960257 6.904854 6.687474 9.934711 6.179951 6.409389 7.724564 7.920898 8.039514 6.933632 6.829767 6.898797 6.677259 5.546983 Cluster of 2'-Hydroxydihydrodaidzein_RT3 INCHIKEY:WBOWBLGZAXVREM-UHFFFAOYSA-N C 15H 12O 5 272.1 9.47 0.13 2'-Hydroxydihydrodaidzein_RT3 8.153996 7.542909 8.527332 8.266251 7.954036 7.131546 6.960257 6.904854 6.687474 9.934711 6.179951 6.409389 7.724564 7.920898 8.039514 6.933632 6.829767 6.898797 6.677259 5.546983 2'-Hydroxydihydrodaidzein_RT3 INCHIKEY:WBOWBLGZAXVREM-UHFFFAOYSA-N C 15H 12O 5 272.1 9.47 0.13 PTH-histidine_RT3 5.39234 7.131546 6.960257 6.805133 6.381076 7.282381 6.179951 5.3231 6.829767 6.882922 6.677259 PTH-histidine_RT3 CASNO:5835-68-7 C 13H 12N 4OS 272.1 9.39 0 Neoacrimarine G_RT2 5.624948 6.300991 5.073169 7.646863 7.261452 7.408882 7.126087 5.523453 8.503704 5.419687 5.839212 7.11497 7.053517 Neoacrimarine G_RT2 HMDB:HMDB31135 C 29H 25NO 8 515.2 10.69 0 N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfoxy)cholan-24-yl]-Glycine_RT2 7.56182 7.459369 7.470772 6.362611 7.169358 7.428586 N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfoxy)cholan-24-yl]-Glycine_RT2 INCHIKEY:BJPPZTDOLXZUSK-FRVQLJSFSA-N C 26H 43NO 9S 545.3 8.68 0.22 Dichotellate B_RT1 7.614445 Dichotellate B_RT1 INCHIKEY:OKHPUUNJBPCHEJ-WFYRLPSZSA-N C 26H 42O 4 418.3 8.11 0.34 2-Aminomuconic acid semialdehyde_RT4 8.499866 7.655807 7.567075 2-Aminomuconic acid semialdehyde_RT4 HMDB:HMDB01280 C 6H 7NO 3 141 10.17 0.3 Desethylsildenafil 7.607014 7.653474 7.734401 7.718347 7.683812 7.674863 7.4639 7.317052 7.297424 7.167636 6.719067 6.434396 7.280064 7.271039 6.968562 7.568887 7.746767 6.52201 7.423461 7.159515 7.443673 7.265383 Desethylsildenafil CASNO:466684-88-8 C 20H 28N 6O 4S 448.2 10.05 0.11 Formononetin 7-O-glucoside-6''-malonate_RT1 8.143847 8.376652 8.226941 Formononetin 7-O-glucoside-6''-malonate_RT1 INCHIKEY:RDTAGQKYPGLCBK-SBUOIAKESA-N C 25H 24O 12 516.1 4.4 0.82 (6E,8E)-4,6,8-Megastigmatriene_RT2 7.392239 6.618568 7.461505 8.353811 6.71269 8.079664 7.82332 7.964781 7.518476 5.783443 5.363654 6.5348 (6E,8E)-4,6,8-Megastigmatriene_RT2 HMDB:HMDB35180 C 13H 20 176.2 2.33 0.01 Deacetylnomilin_RT2 6.111131 8.495657 7.805696 8.328733 7.979742 8.378007 8.066939 8.059759 7.896423 7.886866 8.211967 8.180996 8.642645 8.191182 8.194583 8.516747 7.946261 8.494608 7.581229 8.48551 8.291476 Deacetylnomilin_RT2 HMDB:HMDB35684 C 26H 32O 8 472.2 8.66 0.32 Acacetin 7-(6''-acetylglucoside)_RT1 6.683821 5.742157 5.01645 6.447467 7.295009 7.640467 5.586187 7.928077 7.011421 6.713603 6.882088 6.63233 7.646104 7.780843 7.941593 6.505114 7.095727 5.88418 6.769651 7.865155 6.943621 6.756783 Acacetin 7-(6''-acetylglucoside)_RT1 INCHIKEY:KSWNCDDLOQQQKB-HSQINTTRSA-N C 24H 24O 11 488.1 7.41 0.5 (S)-Isowillardiine_RT1 7.792882 7.58287 6.899962 5.609087 5.53234 7.353436 7.885123 8.083492 7.915298 (S)-Isowillardiine_RT1 HMDB:HMDB30376 C 7H 9N 3O 4 199.1 12.27 0 Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside]_RT2 5.306526 6.122483 6.277769 6.032543 5.930422 7.230781 5.502572 5.905896 4.943201 6.139817 7.072073 6.411285 Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside]_RT2 HMDB:HMDB30132 C 39H 62O 13 738.4 1.55 0.24 PI(O-18:0/14:1(9Z))_RT1 9.146002 9.086527 9.114544 8.952019 9.214567 9.071776 7.599282 7.686446 7.588282 8.302226 7.573874 7.089473 9.021933 8.848669 8.855354 8.76737 8.779822 8.86226 8.673645 8.254426 8.07471 7.116465 6.706327 6.795666 PI(O-18:0/14:1(9Z))_RT1 INCHIKEY:QFBNWNKWSFWYAT-QDEQAPEGSA-N C 41H 79O 12P 794.5 1 0 Marmesin rutinoside_RT1 7.225606 7.081336 7.022974 6.965136 7.31253 7.29407 8.154754 8.169704 8.218863 8.091902 7.837389 7.688754 6.829465 7.348812 6.657281 7.320681 6.921694 8.147824 7.74133 7.808785 7.396633 7.882292 6.976121 Marmesin rutinoside_RT1 HMDB:HMDB41413 C 26H 34O 13 554.2 7.58 0.03 Aloeemodin_RT5 7.517534 7.773153 7.622349 8.043406 6.446253 6.802736 7.458219 7.363004 7.141259 7.002762 Aloeemodin_RT5 HMDB:HMDB30829 C 15H 10O 5 270.1 11.39 0 Cluster of 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione_RT3 6.941975 6.47433 6.790559 7.293162 6.204703 8.082666 9.323635 8.626656 9.023004 9.687685 9.483612 7.73998 7.331844 8.546128 7.106563 6.202831 6.325707 8.870402 9.016048 9.295475 9.290747 9.184271 9.29147 Cluster of 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione_RT3 HMDB:HMDB31670 C 6H 10N 2O 3 158.1 9.91 0 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione_RT3 6.941975 6.47433 6.790559 7.293162 6.204703 8.082666 9.323635 7.52589 7.810237 7.406121 7.73998 7.331844 7.579268 6.202831 6.325707 8.870402 9.016048 9.295475 7.32705 9.184271 8.823234 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione_RT3 HMDB:HMDB31670 C 6H 10N 2O 3 158.1 9.91 0.25 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione_RT4 8.590777 8.995545 9.685408 9.483612 8.496528 7.106563 9.285999 9.110867 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione_RT4 HMDB:HMDB31670 C 6H 10N 2O 3 158.1 10.13 0 3,5,7-Tris(acetyloxy)-2-[4-(acetyloxy)-3-hydroxyphenyl]-4H-1-benzopyran-4-one 5.057864 7.265729 5.734884 6.336136 8.029557 7.829716 7.958933 3,5,7-Tris(acetyloxy)-2-[4-(acetyloxy)-3-hydroxyphenyl]-4H-1-benzopyran-4-one INCHIKEY:ZWYZHJDVFHNBDP-UHFFFAOYSA-N C 23H 18O 11 470.1 11.48 0 Nebularine_RT2 7.717604 7.769139 7.746462 7.787597 8.000671 7.918348 7.794 7.84932 7.921499 7.997426 7.783914 7.854199 7.80451 7.774839 7.786259 7.689878 7.996257 7.883707 8.139819 7.97333 7.889865 8.052894 8.055234 7.996123 Nebularine_RT2 HMDB:HMDB29956 C 10H 12N 4O 4 252.1 10.57 0.04 PC(18:2(9Z,12Z)/22:2(13Z,16Z))_RT1 7.941234 PC(18:2(9Z,12Z)/22:2(13Z,16Z))_RT1 HMDB:HMDB08152 C 48H 88NO 8P 837.6 0.58 0.34 MLS002222334-01!61718-82-9_RT1 5.693254 7.666398 7.9227 7.656591 6.60529 6.956039 7.098341 7.355513 7.12958 6.92559 7.893073 7.820653 7.420005 MLS002222334-01!61718-82-9_RT1 INCHIKEY:LFMYNZPAVPMEGP-PIDGMYBPSA-L C 19H 23F 3N 2O 6 432.2 9.26 0 Dioctyl hexanedioate_RT3 8.322 Dioctyl hexanedioate_RT3 HMDB:HMDB41619 C 22H 42O 4 370.3 15.43 0.85 Phosphocholine_RT3 8.750893 9.640917 9.138103 8.783746 9.659328 Phosphocholine_RT3 CASNO:645-84-1 C 5H 14NO 4P 183.1 11.53 0.66 MLS001148081-01!IDAZOXAN HYDROCHLORIDE_RT1 7.331438 7.149319 8.074649 6.742537 6.925572 7.108875 7.052988 7.119015 5.678699 7.20415 7.214814 6.724453 7.309864 7.251853 7.199793 7.101664 7.10783 7.145333 7.055636 MLS001148081-01!IDAZOXAN HYDROCHLORIDE_RT1 INCHIKEY:MYUBYOVCLMEAOH-UHFFFAOYSA-N C 11H 13ClN 2O 2 240.1 1.62 0.8 4(15)-Copaen-11-ol_RT13 8.347925 7.611935 4(15)-Copaen-11-ol_RT13 HMDB:HMDB37392 C 15H 24O 220.2 13.86 0.42 Kwakhurin hydrate 7.268203 7.801801 7.296303 6.980465 7.401206 7.278431 7.512806 7.387311 7.504517 7.764758 7.201154 8.038945 6.994782 7.093668 7.125276 7.126057 6.909121 7.12652 8.01278 7.316216 7.24617 7.225295 6.756325 7.265398 Kwakhurin hydrate INCHIKEY:DZZKNTCXUSMJIR-UHFFFAOYSA-N C 21H 22O 7 386.1 1.44 0.21 Dethiobiotin_RT2 6.784134 7.436984 7.368648 7.568328 7.640638 7.723781 7.826559 Dethiobiotin_RT2 HMDB:HMDB03581 C 10H 18N 2O 3 214.1 8.8 0.01 1,3,5,11-Bisabolatetraen-10-one_RT8 8.374035 1,3,5,11-Bisabolatetraen-10-one_RT8 HMDB:HMDB36108 C 15H 20O 216.2 19.4 0.34 Isocarthamidin_RT8 8.972372 8.81558 8.263416 8.291126 8.524334 8.260125 7.961221 7.824821 8.92136 8.266055 8.550314 8.417186 8.732128 8.752311 8.413921 5.772732 6.845101 Isocarthamidin_RT8 INCHIKEY:NUNODKNZSZKXGY-LBPRGKRZSA-N C 15H 12O 6 288.1 12.11 0.06 Dibutyl disulfide_RT8 7.834836 7.994091 Dibutyl disulfide_RT8 HMDB:HMDB29569 C 8H 18S 2 178.1 13.11 0.41 Fraxinellone_RT2 8.562578 8.272834 7.813703 8.195717 8.316505 8.720023 8.079159 8.443548 8.535245 8.633827 8.687682 8.166593 7.783882 9.014445 8.546482 8.823271 8.808032 8.791712 8.647112 8.741098 8.716891 8.241701 8.627437 8.101954 Fraxinellone_RT2 CASNO:28808-62-0 C 14H 16O 3 232.1 9.39 0.28 Phenylglucuronide_RT2 7.926913 7.809088 7.760839 7.791521 7.889829 7.749526 8.128618 7.841847 7.580979 8.262509 7.802865 7.58644 7.442619 7.715802 7.852099 7.613595 7.744386 7.666088 7.607355 7.741073 7.668329 8.403827 8.144621 7.889123 Phenylglucuronide_RT2 HMDB:HMDB59806 C 12H 14O 7 270.1 9.46 0.08 Neohesperidose_RT3 8.984363 7.804698 7.724286 7.937317 7.490031 7.634339 7.358098 7.06047 7.448756 7.531795 7.816432 7.778279 8.067034 7.837027 6.924616 7.320673 Neohesperidose_RT3 HMDB:HMDB29523 C 12H 22O 10 326.1 9.55 0.33 LysoPC(18:1(9Z)) 6.430267 6.727763 5.841249 7.384052 6.823217 7.641136 7.078677 6.127641 LysoPC(18:1(9Z)) HMDB:HMDB02815 C 26H 52NO 7P 521.3 2.59 0.12 3-Hydroxychavicol 1-[rhamnosyl-(1->6)-glucoside]_RT2 7.560648 8.038085 7.882264 8.109942 9.128417 7.348825 7.795452 7.532504 7.561503 8.286312 8.576325 8.398725 8.546322 8.261101 8.291593 8.347773 8.042831 7.73833 3-Hydroxychavicol 1-[rhamnosyl-(1->6)-glucoside]_RT2 HMDB:HMDB37108 C 21H 30O 11 458.2 9.8 0.38 NCGC00347589-02![(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy-6-[[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxymethyl]oxan-3-yl] 2-phenylacetate_RT1 5.01861 8.251059 8.555656 6.018133 6.783622 7.363904 6.703526 7.868177 7.804438 NCGC00347589-02![(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy-6-[[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxymethyl]oxan-3-yl] 2-phenylacetate_RT1 INCHIKEY:AIFVFVGRWAMEBM-GSQIWVKLSA-N C 30H 30O 13 598.2 9.6 0.22 Arg-Asp 6.706571 7.035856 7.011137 6.4691 6.837637 7.472375 6.804403 6.574039 6.873031 6.887267 5.693439 6.733382 7.119164 7.555601 7.380681 7.629771 7.951016 7.668951 7.795257 7.273922 7.378506 7.324821 7.142675 7.257089 Arg-Asp CASNO:15706-88-4 C 10H 19N 5O 5 289.1 10.46 0 (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside]_RT3 8.630233 7.975576 8.93171 8.220625 6.728827 7.782969 6.646248 7.947776 (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside]_RT3 HMDB:HMDB40687 C 39H 62O 18 818.4 7.11 0.24 Gamma Glutamylglutamic acid_RT8 8.801537 9.328652 Gamma Glutamylglutamic acid_RT8 HMDB:HMDB11737 C 10H 16N 2O 7 276.1 11.78 0.58 MLS000737091-01!_RT3 7.8604 8.128397 MLS000737091-01!_RT3 INCHIKEY:JVHNBFFHWQQPLL-UHFFFAOYSA-N C 22H 28N 2O 5 400.2 15.5 0.41 Isorhamnetin 3-[6''-(2-(E)-butenoyl)-glucoside] 7.381127 7.427187 6.929454 6.372846 7.515902 7.454745 7.207604 7.301266 7.039237 7.188275 6.794385 6.740435 Isorhamnetin 3-[6''-(2-(E)-butenoyl)-glucoside] INCHIKEY:YBZTUOCLPWXKIW-OWVAEMLKSA-N C 26H 26O 13 546.1 9.3 0 4-Hydroxy-2H-pyran-3-carboxaldehyde_RT1 7.23632 7.71303 5.177127 8.182013 4-Hydroxy-2H-pyran-3-carboxaldehyde_RT1 HMDB:HMDB31256 C 6H 6O 3 126 4.46 0.73 Tridecylbenzenesulfonic acid 8.756649 8.587313 9.260632 8.52638 9.42478 8.64236 8.371819 8.570501 8.486311 8.507192 8.508615 8.42658 8.772068 8.857374 8.768541 8.636971 8.694508 8.718764 8.741597 8.635105 8.586857 8.640791 8.499095 8.510394 Tridecylbenzenesulfonic acid CASNO:25496-01-9 C 19H 32O 3S 340.2 0.87 0.13 MLS001140379-01!1-[2-(4-butyl-2-oxochromen-7-yl)oxyacetyl]piperidine-4-carboxamide_RT1 7.839829 MLS001140379-01!1-[2-(4-butyl-2-oxochromen-7-yl)oxyacetyl]piperidine-4-carboxamide_RT1 INCHIKEY:NJBWOQIJXUXTPP-UHFFFAOYSA-N C 21H 26N 2O 5 386.2 14.08 0.34 S-(2-carboxypropyl)-Cysteamine_RT3 8.401073 7.553002 9.345679 9.550002 9.207106 9.589781 8.876225 8.06869 9.009038 7.896988 8.964134 9.380028 9.794439 10.14746 10.04105 S-(2-carboxypropyl)-Cysteamine_RT3 HMDB:HMDB02169 C 6H 13NO 2S 163.1 11.95 0.01 4-Vinylphenol, sulfate_RT2 5.735004 5.32974 6.438607 6.3897 6.370182 5.819665 7.207722 7.431553 5.553115 7.193283 4-Vinylphenol, sulfate_RT2 CASNO:131351-90-1 C 8H 8O 4S 200 12.58 0.54 Fructoseglycine_RT4 8.83451 8.980286 7.378798 8.062028 8.162107 Fructoseglycine_RT4 HMDB:HMDB60278 C 8H 15NO 7 237.1 9.59 0.04 Piracetam_RT4 6.783376 7.205141 7.517869 7.452339 7.605576 7.517033 8.008622 8.649867 8.231954 7.999566 7.814001 7.813414 8.295812 7.813982 7.410073 8.056772 8.594301 8.526818 8.508179 8.485055 8.808343 8.588782 Piracetam_RT4 CASNO:7491-74-9 C 6H 10N 2O 2 142.1 9.22 0.17 D-Saccharic acid 1,4-lactone_RT5 8.949141 8.537901 8.247661 9.019447 8.526994 7.808894 8.635994 D-Saccharic acid 1,4-lactone_RT5 CASNO:389-36-6 C 6H 8O 7 192 9.67 0.19 5-Amino-6-(5'-phosphoribitylamino)uracil_RT3 7.508836 8.010296 5-Amino-6-(5'-phosphoribitylamino)uracil_RT3 HMDB:HMDB03841 C 9H 17N 4O 9P 356.1 9.95 0.39 S-(Allylthio)-L-cysteine_RT3 8.302804 S-(Allylthio)-L-cysteine_RT3 HMDB:HMDB38669 C 6H 11NO 2S 2 193 13.64 0.34 9,10,13-Trihydroxystearic acid_RT1 8.456996 8.001551 8.455881 8.482699 8.724306 7.644825 8.440946 5.943955 6.720383 6.932066 9.206384 8.519595 8.264513 5.696022 8.289809 5.490908 9,10,13-Trihydroxystearic acid_RT1 HMDB:HMDB30935 C 18H 36O 5 332.3 1.99 0.08 2-(1-Pyrrolidinyl)-3-pentanone 6.540442 7.059794 5.990483 6.585627 6.708809 7.574089 7.223146 6.272611 7.094582 7.027514 7.018255 7.177973 5.915088 5.719174 6.16456 5.837859 6.064501 6.399489 5.630045 7.618008 6.958242 7.470851 2-(1-Pyrrolidinyl)-3-pentanone HMDB:HMDB39834 C 9H 17NO 155.1 1.39 0 Cluster of Myricetin 3-glucoside 6.95353 7.265244 7.533817 7.484481 6.386529 7.297497 5.949721 5.884593 7.286623 7.486702 7.457552 7.729578 7.893345 5.829612 7.036356 5.954808 Cluster of Myricetin 3-glucoside INCHIKEY:FOHXFLPXBUAOJM-ICSFOJPJSA-N C 21H 20O 13 480.1 10.32 0.08 Myricetin 3-glucoside 6.95353 7.265244 7.533817 7.484481 6.386529 7.297497 5.949721 5.884593 7.286623 7.486702 7.457552 7.729578 7.893345 5.829612 7.036356 5.954808 Myricetin 3-glucoside INCHIKEY:FOHXFLPXBUAOJM-ICSFOJPJSA-N C 21H 20O 13 480.1 10.32 0.08 Sorafenib N-oxide 6.95353 7.265244 7.450967 7.484481 6.386529 7.25347 5.949721 7.486702 Sorafenib N-oxide HMDB:HMDB60873 C 21H 16ClF 3N 4O 4 480.1 9.96 0 10-Hydroxy-2,8-decadiene-4,6-diynoic acid_RT4 9.15777 8.292775 8.251643 8.218293 8.682834 8.115598 8.157072 8.238832 8.481521 8.313557 9.083302 8.876268 7.645731 8.26757 10-Hydroxy-2,8-decadiene-4,6-diynoic acid_RT4 HMDB:HMDB31054 C 10H 8O 3 176 9.36 0.41 Methyl nonanoate_RT2 9.411497 Methyl nonanoate_RT2 HMDB:HMDB31264 C 10H 20O 2 172.1 11.02 0.34 Stevioside_RT2 7.910983 5.959885 7.607711 6.90707 6.384468 6.530951 6.995943 Stevioside_RT2 HMDB:HMDB34945 C 38H 60O 18 804.4 7.18 0.27 N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine 5.714451 6.138288 5.403825 6.695832 5.970917 5.684635 7.383554 8.037798 7.633218 7.675803 7.94592 6.284547 6.828924 7.14571 7.216243 6.870211 6.880533 7.378051 7.347626 N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine HMDB:HMDB35993 C 11H 12N 2O 5 252.1 8.72 0.26 D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose_RT4 8.596172 8.859712 8.845075 8.193556 9.29387 D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose_RT4 HMDB:HMDB38663 C 10H 19NO 7 265.1 10.09 0.46 3',5'-cyclic CMP 6.230386 6.514499 7.57554 7.366583 7.274489 6.388751 5.858886 6.131268 6.229823 6.708529 7.286966 7.581978 7.54389 7.346863 7.139341 7.791269 6.186105 6.825136 5.721726 3',5'-cyclic CMP INCHIKEY:WCPTXJJVVDAEMW-XVFCMESISA-N C 9H 12N 3O 7P 305 9.37 0.01 Itaconic acid_RT3 8.880251 8.857657 8.838411 8.530375 9.122129 8.651445 7.871607 8.711188 8.00349 7.945257 8.446754 8.49322 8.379581 8.460217 8.794849 8.629981 8.705702 7.986322 8.36177 7.937957 8.415373 8.521049 8.374402 Itaconic acid_RT3 HMDB:HMDB02092 C 5H 6O 4 130 9.71 0.09 Astragalin_RT3 9.476854 9.604608 7.951401 8.569002 7.806039 8.586153 8.674349 Astragalin_RT3 CASNO:480-10-4 C 21H 20O 11 448.1 9.37 0.09 (3S,6E)-Nerolidol_RT1 7.666252 5.847275 (3S,6E)-Nerolidol_RT1 HMDB:HMDB41629 C 13H 22O 194.2 4.71 0.36 1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene_RT4 7.912469 8.162069 7.94808 8.427322 7.99588 8.066761 7.388669 8.351315 7.64046 6.381833 6.327305 7.837762 8.303211 8.061236 8.306089 8.524436 8.469494 7.450757 8.199056 8.170097 7.2661 1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene_RT4 HMDB:HMDB41305 C 19H 18O 3 294.1 9.23 0 a-L-Fucopyranosyl-(1->2)-b-D-galactopyranosyl-(1->2)-D-xylose_RT1 8.18356 7.481298 7.84817 7.873856 a-L-Fucopyranosyl-(1->2)-b-D-galactopyranosyl-(1->2)-D-xylose_RT1 HMDB:HMDB41222 C 17H 30O 14 458.2 9.73 0.73 Dephospho-CoA 6.485209 6.395733 6.249432 5.97584 6.243407 7.333251 6.671823 6.566605 Dephospho-CoA HMDB:HMDB01373 C 21H 35N 7O 13P 2S 687.1 10.2 0 Apigenin 7-(3'',4''-diacetylglucoside)_RT2 7.603175 7.900001 6.774403 7.982589 8.594268 8.358175 7.901227 7.794066 Apigenin 7-(3'',4''-diacetylglucoside)_RT2 INCHIKEY:CMWPZWGBXSNJLC-VPXKSOPOSA-N C 25H 24O 12 516.1 4.7 0.51 Patuletin 3-(6''-(E)-feruloylglucoside)_RT3 7.628129 7.753451 8.111608 Patuletin 3-(6''-(E)-feruloylglucoside)_RT3 INCHIKEY:ZULMKQMCPUKDTD-YSUZLIATSA-N C 32H 30O 16 670.2 11.58 0 5,6-trans-Vitamin D3 7.221734 6.006624 6.979251 7.364965 7.7925 7.2739 7.404185 7.225009 5.926745 5.850102 5,6-trans-Vitamin D3 HMDB:HMDB06719 C 27H 44O 384.3 1.48 0 Trimethylsilyl nordazepam_RT1 7.742431 Trimethylsilyl nordazepam_RT1 CASNO:55299-24-6 C 18H 19ClN 2OSi 342.1 7.16 0.34 Orsellinic acid_RT9 7.723063 7.472198 7.424526 Orsellinic acid_RT9 INCHIKEY:AMKYESDOVDKZKV-UHFFFAOYSA-N C 8H 8O 4 168 15.33 0.5 Furocoumarinic acid glucoside_RT1 7.280765 7.976351 7.505193 Furocoumarinic acid glucoside_RT1 HMDB:HMDB29601 C 17H 18O 9 366.1 7.51 0.02 1-Hydroxyvitamin D3 3-D-glucopyranoside_RT1 6.690711 6.121675 6.861752 6.334487 6.07566 6.19456 7.96687 7.521718 7.107997 6.858697 6.880021 6.92211 7.406362 7.580776 7.48816 6.497726 6.662412 6.40953 6.991472 7.107276 6.718054 6.850021 6.674057 7.059303 1-Hydroxyvitamin D3 3-D-glucopyranoside_RT1 INCHIKEY:HVQXEPIFQWOABC-IORSAUDJSA-N C 33H 52O 8 576.4 1.45 0 Uvaol_RT2 7.109825 5.699294 6.217648 5.614898 7.293853 7.169011 6.972627 7.437313 7.472945 8.169086 6.51152 5.416785 5.773437 7.187037 7.157243 7.044697 6.547716 7.014607 Uvaol_RT2 CASNO:545-46-0 C 30H 50O 2 442.4 1.44 0.02 MG(0:0/22:1(13Z)/0:0) 5.912478 6.615866 7.582191 5.4011 MG(0:0/22:1(13Z)/0:0) HMDB:HMDB11552 C 25H 48O 4 412.4 1.48 0.81 Cefepime_RT2 7.325354 7.213606 7.260213 7.351244 6.934629 7.414041 5.393721 6.765399 6.962731 6.668639 7.387879 6.077576 5.060636 5.405712 7.024074 Cefepime_RT2 HMDB:HMDB15483 C 19H 24N 6O 5S 2 480.1 8.79 0.08 PyroGlu-Cys-Lys_RT4 8.699256 PyroGlu-Cys-Lys_RT4 INCHIKEY:NQWXLDZURJUPMK-UHFFFAOYSA-N C 14H 24N 4O 5S 360.1 11.26 0.34 Diisobutyl phthalate_RT7 9.443076 9.584292 9.419859 Diisobutyl phthalate_RT7 HMDB:HMDB13835 C 16H 22O 4 278.2 21.41 0.82 GlcCer(d14:2(4E,6E)/22:0(2OH))_RT3 7.085794 7.392211 7.629609 7.829234 7.579904 7.238303 7.502767 6.865328 7.909095 7.585297 7.033627 GlcCer(d14:2(4E,6E)/22:0(2OH))_RT3 INCHIKEY:KQVXAYXCWQQFAK-RMGBSTHUSA-N C 42H 79NO 9 741.6 9.17 0.7 Demethyloleuropein_RT1 5.119963 5.717474 6.24906 7.053601 6.910962 7.103021 6.618217 6.769072 7.271658 5.565562 Demethyloleuropein_RT1 HMDB:HMDB36121 C 24H 30O 13 526.2 7.38 0.53 MLS001075523-01!_RT2 7.267686 7.32599 8.003813 7.569609 8.079675 7.552832 7.399404 7.562439 7.286664 7.405282 MLS001075523-01!_RT2 INCHIKEY:SIYAFSFQNAMZQK-SJORKVTESA-N C 23H 24F 3N 3O 3 447.2 9 0.27 DL-Carnitine_RT1 6.896171 7.425068 7.028004 7.444348 5.599453 7.679912 6.650748 5.910874 7.443778 DL-Carnitine_RT1 CASNO:461-06-3 C 7H 15NO 3 161.1 8.45 0.01 alhpa-tocopheronolactone_RT9 6.481449 7.801975 alhpa-tocopheronolactone_RT9 INCHIKEY:AHKCSBSOCDKWLH-UHFFFAOYSA-N C 16H 22O 4 278.2 28.31 0.36 Anhydroicaritin 3-rhamnosyl-(1->2)-rhamnoside 6.921389 7.448061 7.571152 7.587317 7.280376 6.968298 6.644746 5.739942 7.461799 7.836835 8.107162 8.457329 7.080952 7.777236 Anhydroicaritin 3-rhamnosyl-(1->2)-rhamnoside INCHIKEY:TVBJKPLTBPGHDJ-BJHUNLLKSA-N C 33H 40O 14 660.2 1.4 0.01 Sambutoxin_RT2 7.394281 7.573644 Sambutoxin_RT2 HMDB:HMDB41085 C 28H 39NO 4 453.3 2.68 0.01 Glucopyranosylmoranoline_RT3 6.516402 7.433781 8.833488 7.273909 7.222281 7.412503 6.716905 8.116661 8.229451 7.377305 7.590114 6.389838 6.973353 8.389318 5.951932 7.921225 7.537566 8.079102 7.950148 8.593741 7.978452 7.539487 7.235929 Glucopyranosylmoranoline_RT3 HMDB:HMDB59718 C 12H 23NO 9 325.1 11.01 0.95 Phenethyl rutinoside_RT3 8.600325 8.786572 8.256204 8.586059 8.704727 5.550265 5.667465 5.531321 8.342124 8.358796 8.120531 7.975594 6.76912 6.22366 6.379869 Phenethyl rutinoside_RT3 HMDB:HMDB32622 C 20H 30O 10 430.2 9.41 0.04 Pseudobaptigenin 7-O-glucoside_RT2 7.691626 7.520402 7.640879 7.312528 7.617526 7.655808 7.617159 Pseudobaptigenin 7-O-glucoside_RT2 INCHIKEY:GWACEFYEIOPAJV-BLQBXXAQSA-N C 22H 20O 10 444.1 8.26 0.06 Levocabastine 4.99804 5.845736 6.619282 7.830084 7.586586 6.742341 7.749303 6.22089 7.269491 5.563904 7.479231 7.647086 6.675463 7.409154 5.793569 Levocabastine HMDB:HMDB15238 C 26H 29FN 2O 2 420.2 1.47 0.06 3-propylmalic acid_RT5 8.937946 9.107613 8.759974 8.624773 8.571265 8.062003 8.660445 8.263834 8.810267 8.833451 8.112375 8.834624 8.618727 8.914967 3-propylmalic acid_RT5 INCHIKEY:LOLHYFQEDPGSHZ-UHFFFAOYSA-N C 7H 12O 5 176.1 9.79 0.22 Trp(Dioxidation)-Met(O)_RT1 7.720105 7.682181 7.689985 7.38619 7.577487 7.757347 7.458493 6.781098 7.309268 6.924212 6.567543 7.020179 7.678173 7.58501 7.924624 7.663225 7.49263 7.410102 7.245341 7.720966 7.720718 7.474792 7.047708 7.21063 Trp(Dioxidation)-Met(O)_RT1 INCHIKEY:NZSOUJVNMFTBNT-UHFFFAOYSA-N C 16H 21N 3O 6S 383.1 8.85 0 PG(19:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT1 8.827013 7.860853 8.221047 8.921223 9.123562 7.851555 6.742382 8.998832 9.129581 8.050796 7.267242 6.532226 PG(19:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT1 INCHIKEY:LNPMRTGVHOWMKC-UGLGDMGDSA-N C 47H 79O 10P 834.5 1.81 0.21 PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/19:1(9Z))_RT4 7.640155 8.803724 7.425276 7.904736 7.442715 7.434068 9.173334 7.452901 8.310361 7.957752 7.495892 7.4928 9.128227 8.492733 7.541008 PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/19:1(9Z))_RT4 INCHIKEY:CNZVYYRTSMWFMY-GCHBHLGGSA-N C 47H 79O 10P 834.5 7.04 0.45 Todatriol glucoside_RT1 5.45847 7.702003 Todatriol glucoside_RT1 HMDB:HMDB37260 C 17H 26O 10 390.2 6.74 0.35 4-O-alpha-D-Glucopyranuronosyl-D-galactose_RT1 7.984115 8.064507 8.00141 7.889444 8.171139 7.836124 7.419718 7.213833 7.120957 6.861327 6.765431 8.1691 8.276916 8.180791 8.132363 8.000121 7.793303 7.116678 8.10153 7.945933 5.88911 7.036597 4-O-alpha-D-Glucopyranuronosyl-D-galactose_RT1 HMDB:HMDB39724 C 12H 20O 12 356.1 8.09 0 NCGC00160283-01!1-(8-Quinolinyl)-beta-carboline_RT2 7.283593 7.81888 8.324677 7.936843 NCGC00160283-01!1-(8-Quinolinyl)-beta-carboline_RT2 INCHIKEY:JDCUZDZHEYRJMU-UHFFFAOYSA-N C 20H 13N 3 295.1 9.82 0 gamma-Carboxyglutamic acid 7.726288 7.776619 7.898774 7.810454 8.137684 8.113488 7.68045 gamma-Carboxyglutamic acid HMDB:HMDB41900 C 6H 9NO 6 191 7.81 0.24 8-Epideoxyloganin 5.068254 6.273388 7.236259 7.005016 6.345585 7.0677 7.219096 7.302526 6.470397 5.687519 7.355205 7.513336 7.284809 6.787103 7.00675 6.643711 7.43123 7.591519 7.526941 8-Epideoxyloganin INCHIKEY:KMHXLGLJTQHEIM-OBFZKGLGSA-N C 17H 26O 9 374.2 10.11 0 Apigenin 7-(6''-malonylneohesperidoside)_RT2 8.570179 8.484162 8.147747 5.543477 Apigenin 7-(6''-malonylneohesperidoside)_RT2 INCHIKEY:FZDRRQITRWLLCV-FDUHKKDTSA-N C 30H 32O 17 664.2 9.39 0.72 4'-Methylisoscutellarein 8-(2''-sulfoglucoside)_RT5 8.342314 8.508747 8.331174 8.53137 8.401264 7.913181 7.277534 7.518865 8.490225 7.727706 8.201418 8.500516 8.323041 8.501331 8.635009 8.556413 7.76193 7.783391 8.053501 8.206929 4'-Methylisoscutellarein 8-(2''-sulfoglucoside)_RT5 HMDB:HMDB38779 C 22H 22O 14S 542.1 7.24 0.38 Butyl octanoate_RT2 9.155633 Butyl octanoate_RT2 INCHIKEY:PSXNDMJWRZYVTM-UHFFFAOYSA-N C 12H 24O 2 200.2 22.07 0.85 1-Isothiocyanato-8-(methylthio)octane_RT6 8.505444 8.493651 8.389497 7.235583 8.04371 8.099606 7.827994 8.483443 8.558448 9.167099 1-Isothiocyanato-8-(methylthio)octane_RT6 HMDB:HMDB38447 C 10H 19NS 2 217.1 9.5 0.85 Oxynarcotine_RT5 7.94543 8.009809 8.11453 7.922666 7.788055 7.449029 9.756869 9.79121 9.877138 9.433945 9.654696 7.879576 8.552219 7.915769 8.063998 8.261992 7.857989 8.807536 8.126785 8.266785 8.485647 9.518391 9.236945 Oxynarcotine_RT5 HMDB:HMDB30247 C 22H 25NO 8 431.2 9.86 0 Lentialexin_RT2 7.652286 8.253719 8.214376 7.739036 7.462647 7.64475 7.530293 7.718898 8.495802 7.37326 8.360104 7.850501 7.768645 7.794311 7.456123 7.334639 7.183545 7.447078 8.039599 7.243506 7.170054 7.923891 7.83529 7.577119 Lentialexin_RT2 HMDB:HMDB38997 C 8H 8O 120.1 9.19 0.2 LysoPE(0:0/18:2(9Z,12Z))_RT3 6.658876 7.343504 6.544387 6.614672 7.726284 5.422901 5.788557 6.515057 6.99894 6.97963 6.818778 LysoPE(0:0/18:2(9Z,12Z))_RT3 HMDB:HMDB11477 C 23H 44NO 7P 477.3 7.21 0 Luteolin 3'-methyl ether 7-sulfate_RT2 7.638833 7.499036 7.720706 6.937915 6.633648 7.172545 5.951527 6.67382 7.300031 6.956011 7.700538 7.504076 7.897492 7.863873 8.006774 8.028907 7.682202 Luteolin 3'-methyl ether 7-sulfate_RT2 INCHIKEY:YIYDRDIIVCKVSU-UHFFFAOYSA-N C 16H 12O 9S 380 13.17 0 Chondroitin 7.108634 7.359871 7.370254 6.868564 7.792386 7.289664 Chondroitin HMDB:HMDB00629 C 14H 21NO 11 379.1 7.2 0 3,7-Dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)phenyl]-5,6-dimethoxy-4H-1-benzopyran-4-one_RT4 9.771039 9.594296 9.77914 9.748645 9.733345 9.909223 8.71766 8.329942 8.570621 8.219257 7.922883 8.445482 8.793105 9.540201 9.103703 9.399645 9.376371 9.398241 8.285664 8.277585 8.683228 8.442294 8.040498 8.132853 3,7-Dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)phenyl]-5,6-dimethoxy-4H-1-benzopyran-4-one_RT4 INCHIKEY:QKQBCMSTNUQLPW-UHFFFAOYSA-N C 22H 24O 8 416.1 10.47 0 N-Acetyl-S-(N-methylcarbamoyl)cysteine_RT1 7.401898 7.785275 7.837349 7.799651 7.883446 8.097207 7.586856 8.039865 7.557048 7.670853 N-Acetyl-S-(N-methylcarbamoyl)cysteine_RT1 HMDB:HMDB41942 C 7H 12N 2O 4S 220.1 9.33 0.34 Fleroxacin (Quinodis)_RT1 8.170619 Fleroxacin (Quinodis)_RT1 INCHIKEY:XBJBPGROQZJDOJ-UHFFFAOYSA-N C 17H 18F 3N 3O 3 369.1 7.66 0.34 MLS001140787-01!(2S)-2-[[(2R)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]propanoyl]amino]-3-phenylpropanoic acid 7.159309 7.195243 7.458819 7.477662 7.293429 7.454674 6.966348 7.352379 7.140538 6.798701 7.106882 7.219399 5.401534 7.537055 6.695619 6.897937 MLS001140787-01!(2S)-2-[[(2R)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]propanoyl]amino]-3-phenylpropanoic acid INCHIKEY:AFDGMGIAWGQKNZ-OFNKIYASSA-N C 29H 37N 3O 6 523.3 8.44 0.35 Agmatine_RT1 8.528187 5.847381 6.225005 6.830628 Agmatine_RT1 HMDB:HMDB01432 C 5H 14N 4 130.1 14.65 0.31 N,2,3-Trimethyl-2-(1-methylethyl)butanamide 6.969601 6.761786 5.79983 5.898937 6.562534 7.787191 6.403376 N,2,3-Trimethyl-2-(1-methylethyl)butanamide HMDB:HMDB36195 C 10H 21NO 171.2 1.4 0 2,4-Dihydroxyacetophenone 5-sulfate_RT1 8.996289 8.881103 9.08194 8.4453 8.843351 9.067087 8.803354 8.979664 8.83444 8.709909 8.112126 8.353383 8.840768 9.288392 8.911547 8.661502 8.805366 8.981825 8.283984 9.174319 8.864573 8.105879 8.741486 8.46144 2,4-Dihydroxyacetophenone 5-sulfate_RT1 HMDB:HMDB41646 C 8H 8O 6S 232 10.98 0.05 Famciclovir_RT2 8.300807 7.958519 8.147941 8.418309 7.991365 7.630868 7.499378 7.188724 7.635283 7.701999 7.251916 7.453657 7.847367 8.239344 8.012981 7.815562 7.738017 7.887668 6.953921 7.107394 7.163284 7.476563 7.154237 6.259713 Famciclovir_RT2 CASNO:104227-87-4 C 14H 19N 5O 4 321.1 9.78 0.01 Sildenafil citrate_RT1 7.392951 7.055806 7.127235 6.371385 7.421858 7.188716 7.206187 7.423127 6.452556 6.633954 Sildenafil citrate_RT1 INCHIKEY:DEIYFTQMQPDXOT-UHFFFAOYSA-N C 28H 38N 6O 11S 666.2 8.57 0 2,4-Dinitrophenyl-L-tryptophan, butyl ester_RT1 7.363513 7.198381 7.44863 7.169094 6.881868 7.054808 6.797009 7.137486 6.954181 6.036289 6.24118 2,4-Dinitrophenyl-L-tryptophan, butyl ester_RT1 INCHIKEY:FOLAZZPMGGTUJX-LJQANCHMSA-N C 21H 22N 4O 6 426.2 7.47 0 MOSAPRIDE CITRATE_RT2 7.349326 7.865768 6.562128 MOSAPRIDE CITRATE_RT2 INCHIKEY:YPELFRMCRYSPKZ-UHFFFAOYSA-N C 21H 25ClFN 3O 3 421.2 8.68 0.01 Tricetin 7,3',4',5'-trimethyl eter 5-xylosyl-(1->2)-rhamnoside_RT1 7.426557 7.678047 8.363409 7.744995 7.285646 7.186232 7.35327 7.556489 8.004875 8.034503 7.864328 Tricetin 7,3',4',5'-trimethyl eter 5-xylosyl-(1->2)-rhamnoside_RT1 INCHIKEY:ZLGRXQBYEFFILJ-JLMHFZAISA-N C 30H 36O 15 636.2 10.78 0.61 Cluster of Hispolone_RT1 7.279253 7.340927 7.320308 7.335177 6.779908 7.189715 5.88625 6.943737 5.919631 6.341195 7.337596 6.787354 6.352297 6.078825 5.465955 5.579716 7.205999 7.570472 Cluster of Hispolone_RT1 HMDB:HMDB41442 C 12H 12O 4 220.1 1.31 0.01 Hispolone_RT1 7.279253 7.340927 7.320308 7.335177 6.779908 7.189715 5.88625 6.943737 5.919631 6.341195 7.337596 6.787354 6.352297 6.078825 5.465955 5.579716 7.205999 7.570472 Hispolone_RT1 HMDB:HMDB41442 C 12H 12O 4 220.1 1.31 0.01 Asp-Ser_RT1 7.279253 7.340927 7.320308 7.335177 6.779908 7.189715 5.88625 6.943737 5.919631 6.341195 7.337596 6.787354 6.352297 6.078825 5.579716 Asp-Ser_RT1 INCHIKEY:DWBZEJHQQIURML-UHFFFAOYSA-N C 7H 12N 2O 6 220.1 1.44 0 PS(18:4(6Z,9Z,12Z,15Z)/22:2(13Z,16Z))_RT1 5.60205 6.372977 6.079593 5.694977 6.886595 5.695644 7.379696 PS(18:4(6Z,9Z,12Z,15Z)/22:2(13Z,16Z))_RT1 INCHIKEY:MPTOVJKTQUYNKX-PXQCMMGHSA-N C 46H 78NO 10P 835.5 6.88 0.78 Piceatannol 3,4'-diglucoside_RT1 6.795876 7.34178 7.016322 7.200212 7.880394 7.46435 5.985086 6.518402 6.903927 7.215709 7.006856 7.607575 Piceatannol 3,4'-diglucoside_RT1 HMDB:HMDB39384 C 26H 32O 14 568.2 1.44 0 2-Phenylethyl octanoate_RT2 9.19475 9.12632 9.285996 9.151939 9.149042 9.209807 8.969613 8.946772 9.36603 9.390022 9.443061 9.007971 9.127285 9.261888 9.117024 9.027435 9.167388 9.202292 9.157671 9.281392 9.080279 9.152672 8.855672 8.923594 2-Phenylethyl octanoate_RT2 HMDB:HMDB37719 C 16H 24O 2 248.2 21.11 0.3 Granisetron HCl_RT1 7.736879 7.768297 7.604809 7.646199 7.567238 7.625487 6.267653 5.877342 7.256778 6.942917 7.687376 7.982373 7.791084 6.613456 6.332456 6.290779 6.04205 6.752067 Granisetron HCl_RT1 INCHIKEY:QYZRTBKYBJRGJB-UHFFFAOYSA-N C 18H 25ClN 4O 348.2 1.43 0 5(6)-EET ethanolamide 7.3538 7.571057 7.486615 7.47215 7.253193 7.427276 7.519019 7.53035 7.586027 7.47812 7.683599 7.234107 7.505323 7.520873 7.14454 7.408495 7.698674 7.619425 7.36906 7.205976 7.410529 7.708045 6.776498 7.379046 5(6)-EET ethanolamide INCHIKEY:RTDIKSCKKJORSI-ABYDBCJLSA-N C 22H 37NO 3 363.3 1.45 0.86 N-Acetyl-D-galactosaminitol_RT1 8.674835 8.416122 8.111055 8.712668 8.592433 8.562111 8.297577 8.285481 7.897314 8.01914 8.6351 8.948061 9.049048 8.042504 8.129821 N-Acetyl-D-galactosaminitol_RT1 CASNO:10486-91-6 C 8H 17NO 6 223.1 8.74 0.55 12-OxoOME(10Z)_RT2 5.616021 7.244349 7.165938 6.576751 5.162766 6.650131 6.295979 5.815212 12-OxoOME(10Z)_RT2 INCHIKEY:HOGGRKZIIRPLLG-QINSGFPZSA-N C 18H 32O 3 296.2 2.67 0.13 Gly-Asp-Lys 5.786581 5.721302 5.059969 5.624331 6.503713 7.141089 6.401808 6.219063 5.245667 8.2329 8.008834 7.22608 6.969947 6.295121 5.87221 Gly-Asp-Lys INCHIKEY:MHHUEAIBJZWDBH-UHFFFAOYSA-N C 12H 22N 4O 6 318.2 9.01 0.01 Oxalosuccinic acid_RT4 7.9286 8.613106 7.854171 7.940742 Oxalosuccinic acid_RT4 HMDB:HMDB03974 C 6H 6O 7 190 14.84 0.04 2-bromo-hexadecanoic acid 5.903889 5.693611 6.263737 6.31005 7.171885 6.114014 6.219942 7.290759 4.992167 10.28456 6.638096 6.207166 6.139626 2-bromo-hexadecanoic acid INCHIKEY:DPRAYRYQQAXQPE-UHFFFAOYSA-N C 16H 31BrO 2 334.2 9.13 0.2 Riccionidin A_RT3 5.662045 7.002944 5.738378 6.889987 7.570019 6.94588 7.72069 5.373391 6.090656 6.722806 6.071015 5.954979 5.855493 7.677283 8.589794 Riccionidin A_RT3 INCHIKEY:MTJMCDKXNOATIZ-UHFFFAOYSA-O C 15H 9O 6 285 21.39 0 3-Hydroxy-4-butanolide 6.804389 6.88814 6.623806 7.298666 7.097235 6.927759 5.87144 6.386981 7.306693 6.983371 6.46027 5.654135 3-Hydroxy-4-butanolide HMDB:HMDB34681 C 10H 16O 8 264.1 10.36 0 8-Epiiridodial glucoside tetraacetate_RT1 7.46458 8.046004 7.351973 7.097136 6.25337 6.321942 7.487678 7.300972 6.39365 5.861977 5.952289 8-Epiiridodial glucoside tetraacetate_RT1 INCHIKEY:WRILMBKQMSIVJG-CHBUFIJZSA-N C 24H 34O 11 498.2 7.22 0.08 Glu-Glu-Arg_RT2 7.883589 6.190247 7.399364 7.522545 7.168886 7.523207 6.367701 5.866004 6.593061 Glu-Glu-Arg_RT2 INCHIKEY:ILGFBUGLBSAQQB-UHFFFAOYSA-N C 16H 28N 6O 8 432.2 9.26 0.16 Ophthalmic acid_RT1 7.71884 7.619475 8.009653 7.324257 7.217239 7.353514 7.289306 7.446276 7.156078 6.179532 5.177801 8.351635 8.090816 8.013194 7.421607 7.820747 7.240309 7.687302 7.69856 6.84226 Ophthalmic acid_RT1 HMDB:HMDB05765 C 11H 19N 3O 6 289.1 9.18 0 1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose_RT3 8.318513 1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose_RT3 HMDB:HMDB34879 C 12H 24N 2O 7 308.2 13.58 0.34 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate_RT2 6.781877 6.74496 6.506938 7.029459 7.38215 6.694462 6.9698 5.567981 6.17839 6.515265 6.901927 7.049734 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate_RT2 HMDB:HMDB37333 C 22H 22O 15S 558.1 8.01 0 Nigrosporapyrone D_RT8 7.279616 8.311908 Nigrosporapyrone D_RT8 INCHIKEY:MELHVRFNTXYFMN-UHFFFAOYSA-N C 8H 8O 4 168 14.45 0.68 GUANOSINE_RT2 8.843312 GUANOSINE_RT2 INCHIKEY:NYHBQMYGNKIUIF-UHFFFAOYSA-N C 10H 13N 5O 5 283.1 8.97 0.34 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide 8.775286 8.668518 8.972683 8.294998 8.639857 8.831934 8.589266 8.832113 8.746021 8.570395 7.919047 8.179208 8.67807 9.139796 8.787025 8.385943 8.670494 8.848077 8.067376 9.054687 8.694439 7.815711 8.463533 8.179916 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide HMDB:HMDB34395 C 9H 14O 2S 3 250 11.02 0.04 N-(tert-Butyl)benzenesulfonamide_RT8 8.456207 8.241646 9.029957 N-(tert-Butyl)benzenesulfonamide_RT8 CASNO:2512-24-5 C 10H 15NO 2S 213.1 22.24 0.26 OPHTHALMIC ACID_RT2 7.574673 7.446077 7.500154 7.157039 6.95122 7.39732 6.112142 5.531297 6.332211 7.004148 7.75773 7.449749 7.625788 7.725816 7.725055 6.915019 7.682086 7.367337 6.82284 7.190508 6.393247 OPHTHALMIC ACID_RT2 INCHIKEY:SPLUHYDIQKURQW-UHFFFAOYSA-N C 11H 19N 3O 6 289.1 9.8 0 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate_RT1 8.75575 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate_RT1 HMDB:HMDB32422 C 10H 15NO 2S 213.1 3.03 0.34 Furaltadone_RT4 7.716623 8.269464 7.276275 7.823085 Furaltadone_RT4 CASNO:139-91-3 C 13H 16N 4O 6 324.1 10.64 0.71 Rheidin C_RT2 7.298668 6.888368 7.590425 6.514127 6.586519 8.254086 7.871827 8.034569 7.679495 7.919639 7.430789 5.357726 7.51931 7.164432 6.217761 8.283423 8.277508 8.187737 6.055997 6.260989 Rheidin C_RT2 HMDB:HMDB38508 C 31H 22O 9 538.1 9.36 0 Lys-Asp_RT2 5.880597 6.088777 5.388575 7.133738 5.581697 6.927649 7.333505 6.998076 7.268329 7.631541 7.388231 6.910497 6.685948 6.845644 6.808922 6.90067 5.941188 Lys-Asp_RT2 CASNO:20556-18-7 C 10H 19N 3O 5 261.1 10.55 0 alpha-Isomethyl-ionone_RT1 8.346893 8.261512 8.447223 8.351671 8.08988 8.339509 6.051847 7.802243 8.387843 8.356554 8.643953 8.097107 8.000072 8.45974 8.118986 6.413325 8.398143 8.326295 6.754788 8.140826 8.025516 8.112264 7.84633 7.95992 alpha-Isomethyl-ionone_RT1 INCHIKEY:JRJBVWJSTHECJK-PKNBQFBNSA-N C 14H 22O 206.2 1.7 0.4 Tetradecylamine_RT1 5.369673 6.360241 7.194308 7.422997 7.622911 7.915379 6.266504 8.350245 7.577867 7.953924 6.264814 6.333424 6.253362 8.016922 5.263961 7.686872 8.39657 7.309776 Tetradecylamine_RT1 CASNO:2016-42-4 C 14H 31N 213.2 2.17 0.01 D-1-Deoxy-erythro-hexo-2,3-diulose_RT19 7.719543 7.294075 8.939491 8.093672 8.526913 8.438181 8.218611 D-1-Deoxy-erythro-hexo-2,3-diulose_RT19 HMDB:HMDB29934 C 6H 10O 5 162.1 10.8 0 NCGC00381018-01![3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-4,5-dimethoxybenzoate_RT1 6.349104 5.851878 6.995963 5.77087 7.438145 6.304362 6.750488 7.123528 6.522002 NCGC00381018-01![3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-4,5-dimethoxybenzoate_RT1 INCHIKEY:CXFDTBRNJQYDLK-UHFFFAOYSA-N C 15H 20O 10 360.1 7.88 0.06 4'-Methylisoscutellarein 8-(2''-sulfoglucoside)_RT6 7.873877 7.37979 7.889105 7.880258 7.539084 5.371078 7.524792 7.511164 4'-Methylisoscutellarein 8-(2''-sulfoglucoside)_RT6 HMDB:HMDB38779 C 22H 22O 14S 542.1 8.9 0 Laricitrin 3-(6''-acetylglucoside)_RT1 7.260486 7.2798 7.190167 7.540736 7.787305 7.61021 7.556173 7.672709 Laricitrin 3-(6''-acetylglucoside)_RT1 INCHIKEY:POSCXXNRWPAPHO-QKBIWBOTSA-N C 24H 24O 14 536.1 7.68 0 Pelargonidin 3-O-[2-O-(beta-D-xylopyranosyl)-6-O-(malonyl)-bata-D-galactopyranoside] 7.527468 8.370569 7.46245 7.346491 7.786835 7.864659 Pelargonidin 3-O-[2-O-(beta-D-xylopyranosyl)-6-O-(malonyl)-bata-D-galactopyranoside] INCHIKEY:OABKSQGALJKHFZ-FOYKUAKASA-O C 29H 31O 17 651.2 9.8 0.23 N.alpha.-Benzoyl-DL-arginine-4-nitroanilide_RT2 7.254656 7.440245 6.492329 5.702574 6.401717 8.109582 7.104519 7.096479 7.978632 7.090652 5.859468 N.alpha.-Benzoyl-DL-arginine-4-nitroanilide_RT2 CASNO:911-77-3 C 19H 22N 6O 4 398.2 9.29 0.01 1,8-Epoxy-p-menthan-4-ol glucoside_RT2 6.731507 6.381382 6.136794 6.662353 6.517779 7.033389 5.612644 5.381377 6.949917 6.351171 6.847934 7.212662 7.503004 6.380263 6.52353 6.634239 6.472259 1,8-Epoxy-p-menthan-4-ol glucoside_RT2 HMDB:HMDB33215 C 16H 28O 7 332.2 9.78 0 MLS002695886-01!78712-43-3_RT1 6.184913 5.714661 6.975841 6.90441 6.729021 6.56562 5.968231 5.802613 5.264215 6.165218 6.161909 6.839602 6.335416 6.913912 7.352122 6.816613 MLS002695886-01!78712-43-3_RT1 INCHIKEY:OWIZTYOMGVTSDP-TXOOBNKBSA-N C 13H 15ClN 2O 3 282.1 1.41 0.01 Alliosterol 1-rhamnoside 16-galactoside 6.877448 7.254157 7.55834 6.922101 6.673465 Alliosterol 1-rhamnoside 16-galactoside HMDB:HMDB38345 C 39H 66O 13 742.5 7.24 0 Lauryl laurate_RT1 5.483387 6.259122 6.417498 6.134802 7.124365 6.204786 6.818187 7.250915 5.553089 6.69737 7.133735 7.112945 Lauryl laurate_RT1 INCHIKEY:CYUUZGXOQDCCGH-UHFFFAOYSA-N C 24H 48O 2 368.4 1.1 0.07 N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfoxy)cholan-24-yl]-Glycine_RT1 7.178904 6.66117 6.218123 6.433145 N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfoxy)cholan-24-yl]-Glycine_RT1 INCHIKEY:BJPPZTDOLXZUSK-FRVQLJSFSA-N C 26H 43NO 9S 545.3 7.33 0.02 3-hydroxybenzoic acid-3-O-sulphate_RT2 8.189499 8.226752 8.022475 8.071526 8.220474 8.161512 8.620359 7.94857 8.535065 8.072022 7.710276 8.176368 8.092365 7.558545 8.282337 8.958991 9.042049 7.644839 8.333925 8.433287 7.948689 7.963902 7.906291 3-hydroxybenzoic acid-3-O-sulphate_RT2 HMDB:HMDB59968 C 7H 6O 6S 218 10.26 0.11 ent-Epifisetinidol-4beta-ol_RT1 7.906122 6.977765 6.672927 8.101927 ent-Epifisetinidol-4beta-ol_RT1 INCHIKEY:OFZBQQUVMQGHDJ-KKUMJFAQSA-N C 15H 14O 6 290.1 6.82 0.45 N-Acetyl gemifloxacin_RT3 7.859 7.702866 7.486431 7.315622 7.828258 7.610992 7.644979 7.81917 7.015082 7.782891 7.759796 6.672458 7.459855 8.38178 8.238385 6.859573 8.051085 8.004832 N-Acetyl gemifloxacin_RT3 HMDB:HMDB60633 C 19H 20FN 5O 5 417.1 10.35 0.28 Patuletin 3-(6''-(E)-feruloylglucoside)_RT1 7.377599 7.603176 7.650825 7.492021 7.643404 7.613215 7.992692 7.404634 7.933299 8.239936 8.762035 Patuletin 3-(6''-(E)-feruloylglucoside)_RT1 INCHIKEY:ZULMKQMCPUKDTD-YSUZLIATSA-N C 32H 30O 16 670.2 9.74 0.13 Eriosemaone C 5.053332 7.018631 6.077395 6.614034 7.437217 5.897542 Eriosemaone C INCHIKEY:XFFLLCTVQRLAND-VWLOTQADSA-N C 31H 30O 8 530.2 8.45 0.02 2-(Methylamino)benzoic acid_RT1 7.884012 7.891462 8.183209 7.499211 7.796719 7.680518 7.597616 6.972299 7.639984 7.251333 2-(Methylamino)benzoic acid_RT1 HMDB:HMDB32609 C 8H 9NO 2 151.1 2.8 0 (Z)-Resveratrol 3,4'-diglucoside_RT2 6.547236 6.571854 6.796887 8.676956 7.150132 6.965691 6.058976 6.432541 7.820146 7.069591 6.949326 6.433256 5.550137 (Z)-Resveratrol 3,4'-diglucoside_RT2 HMDB:HMDB39910 C 26H 32O 13 552.2 7.11 0.01 Sulfabenzamide_RT1 8.440075 8.544969 8.465488 8.367553 8.210763 8.487556 7.292753 7.06298 7.376431 7.323843 6.585173 5.949037 8.093593 8.264411 8.209827 8.493376 8.368875 8.092762 7.708882 7.549406 7.149433 7.531049 6.803726 Sulfabenzamide_RT1 CASNO:127-71-9 C 13H 12N 2O 3S 276.1 1.62 0 Trimethylsilyl nordazepam_RT5 7.849325 8.06073 7.820329 7.854539 8.299175 7.725594 7.965261 7.746693 Trimethylsilyl nordazepam_RT5 CASNO:55299-24-6 C 18H 19ClN 2OSi 342.1 9.76 0.54 Hemiphloin_RT2 7.812104 7.892127 7.637777 7.712288 7.35617 7.571947 7.249537 6.356791 7.396926 7.330887 7.032105 Hemiphloin_RT2 INCHIKEY:QKPKGDDHOGIEOO-PXECAZGPSA-N C 21H 22O 10 434.1 7.39 0 Neoplathymenin_RT5 9.079928 9.10654 9.379875 8.681583 8.934083 8.810634 9.127866 8.829123 8.648328 9.083754 8.653767 8.834305 8.992988 9.211287 9.790856 9.138604 Neoplathymenin_RT5 INCHIKEY:AMYJBIWKBSTSMQ-HNQUOIGGSA-N C 15H 12O 6 288.1 9.24 0.26 Gentiobiosyl 2-methyl-6-oxo-2E,4E-heptadienoate_RT3 6.957491 7.012772 7.125371 6.91153 7.391781 7.588316 5.729962 Gentiobiosyl 2-methyl-6-oxo-2E,4E-heptadienoate_RT3 HMDB:HMDB32134 C 20H 30O 13 478.2 7.28 0.06 6-Epi-7-isocucurbic acid glucoside 8.473607 8.482183 9.606882 8.75483 8.802841 6.298487 8.39122 8.690157 8.961386 6.429091 8.234367 6.248326 9.168387 7.459733 9.59317 6.438441 8.817433 9.317847 6.350483 8.803319 8.146923 6.119161 8.442647 6.191145 6-Epi-7-isocucurbic acid glucoside HMDB:HMDB29782 C 18H 30O 8 374.2 4.23 0.22 Dehydroabietic acid_RT2 7.352077 5.934182 6.568369 Dehydroabietic acid_RT2 CASNO:1740-19-8 C 20H 28O 2 300.2 7.19 0.46 Cluster of Glisoxepide_RT3 7.845578 6.861004 6.335234 6.691906 7.90732 8.005001 7.185863 7.365597 7.50738 7.346262 7.373185 7.528513 7.676419 6.221835 6.04495 7.79496 7.905508 7.944702 7.777746 7.723962 Cluster of Glisoxepide_RT3 HMDB:HMDB15406 C 20H 27N 5O 5S 449.2 10.41 0.89 Glisoxepide_RT3 7.7987 7.888654 7.916712 7.185863 7.365597 7.50738 7.346262 7.373185 7.494176 7.676419 7.78382 7.905508 7.944702 7.777746 7.723962 Glisoxepide_RT3 HMDB:HMDB15406 C 20H 27N 5O 5S 449.2 10.41 0.88 MLS001140849-01!4-[[2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid_RT4 6.855529 6.861004 6.335234 6.691906 6.5313 7.269726 7.185863 7.365597 7.346262 6.409436 6.221835 6.04495 6.198503 7.944702 7.777746 7.723962 MLS001140849-01!4-[[2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid_RT4 INCHIKEY:BXLNVDYRMWRFQD-NJIVVBIYSA-N C 23H 28ClNO 6 449.2 10.45 0.59 Gossypetin 3,8-dimethyl ether_RT2 7.477615 7.354058 7.43661 7.259057 6.5118 6.862982 5.524978 6.596018 6.652791 6.92216 5.708622 6.935779 7.131985 5.921297 6.416012 6.275835 7.464975 7.318825 7.21354 7.420382 6.67537 Gossypetin 3,8-dimethyl ether_RT2 INCHIKEY:RRYQDECFPVYHLR-UHFFFAOYSA-N C 17H 14O 8 346.1 7.17 0.01 Isorhamnetin 3-O-beta-D-2'',3'',4''-triacetylglucopyranoside 6.97783 6.408802 5.538597 6.864371 6.449903 6.456676 6.916064 7.654692 7.342106 7.278134 6.668321 5.960314 Isorhamnetin 3-O-beta-D-2'',3'',4''-triacetylglucopyranoside INCHIKEY:IEPFJUWLUIZSOQ-SVKIGFMCSA-N C 28H 28O 15 604.1 9.74 0 2-HoTrE_RT4 5.383788 5.734808 5.716611 5.876816 6.299942 5.75731 7.458567 5.946451 6.249786 6.470445 5.706865 7.565132 7.613452 6.926283 2-HoTrE_RT4 INCHIKEY:JQXGCBKGIBTCHY-PDBXOOCHSA-N C 18H 30O 3 294.2 7.26 0.01 Hydromorphone-3-glucoside_RT1 9.23183 7.85185 9.388168 7.922117 7.979662 9.040854 7.972501 9.373906 7.882222 7.987455 7.975006 Hydromorphone-3-glucoside_RT1 HMDB:HMDB61144 C 23H 29NO 8 447.2 8.86 0.89 3'-Sialyl-3-fucosyllactose 7.853922 7.804241 8.035878 7.736575 7.607038 7.681678 5.759947 6.06381 6.232511 7.235042 7.549269 7.457253 6.351775 6.727854 7.395348 5.941278 3'-Sialyl-3-fucosyllactose HMDB:HMDB06606 C 29H 49NO 23 779.3 10.11 0 Beta-D-Galactose_RT10 7.708997 Beta-D-Galactose_RT10 HMDB:HMDB03449 C 6H 12O 6 180.1 14.58 0.85 2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine 7.6273 7.795445 8.106575 7.584804 7.684557 7.840899 6.535376 7.126917 7.578896 7.556883 7.372613 7.576234 7.422738 7.550924 7.568157 7.181847 2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine HMDB:HMDB34894 C 12H 20N 2O 7 304.1 9.37 0 2-Benzofurancarboxaldehyde_RT1 7.814671 6.539476 6.903904 7.371794 7.986879 7.569553 7.49249 7.1449 7.31839 6.825129 6.044857 7.406473 7.035994 7.16449 7.518993 2-Benzofurancarboxaldehyde_RT1 HMDB:HMDB33183 C 9H 6O 2 146 7.57 0.23 Ruxolitinib (INCB018424)_RT2 7.26711 7.241728 Ruxolitinib (INCB018424)_RT2 INCHIKEY:HFNKQEVNSGCOJV-HNNXBMFYSA-N C 17H 18N 6 306.2 2.59 0.42 Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer_RT1 7.242085 7.021127 6.105077 7.234982 6.7481 6.940555 7.461705 6.807089 6.470806 7.476225 7.242099 7.622915 7.103705 6.603422 6.809822 7.564126 7.219872 6.328054 7.157561 5.846339 5.602774 Methyl acrylate-divinylbenzene, completely hydrolyzed, copolymer_RT1 HMDB:HMDB32389 C 18H 18N 6O 3S 398.1 8.47 0.06 Pulcherosine_RT4 8.239953 8.038398 8.058446 8.405737 7.766267 8.012217 7.306801 7.024007 7.449908 7.657704 7.757663 8.207392 7.986423 7.261354 7.339224 7.905152 7.716569 7.695963 7.567243 Pulcherosine_RT4 HMDB:HMDB40703 C 27H 29N 3O 9 539.2 10.29 0 N-Acetyl-D-glucosaminyldiphosphodolichol 5.425502 6.543272 6.017058 6.632889 6.909582 6.790013 7.872286 7.879598 5.499515 6.19128 5.887644 7.794063 7.535301 7.727525 N-Acetyl-D-glucosaminyldiphosphodolichol HMDB:HMDB01445 C 23H 43NO 12P 2 587.2 7.47 0 Kenposide B_RT2 7.284504 7.459597 7.455058 7.648159 7.44261 7.618556 6.671727 7.109126 6.846098 7.299702 7.146229 7.565895 6.13929 Kenposide B_RT2 HMDB:HMDB39749 C 21H 36O 10 448.2 7.69 0 Phylloflavanine 6.740519 7.471687 7.348188 6.843863 7.743201 7.747899 7.148744 7.800352 7.523475 7.722588 7.51152 7.57241 6.023469 6.568151 Phylloflavanine INCHIKEY:DMXDVZLRUVUDMI-HQBMUOBESA-N C 35H 32O 13 660.2 10.04 0 (4E,8E,10E-d18:3)sphingosine_RT2 7.408773 5.346965 6.453453 5.36539 5.608766 7.372028 7.411188 (4E,8E,10E-d18:3)sphingosine_RT2 INCHIKEY:PZVYDNWEQXJZPQ-IYAOGOEGSA-N C 18H 33NO 2 295.3 2.51 0.75 Trimethylsilyl temazepam_RT4 8.146425 8.348814 8.961519 8.340306 7.82694 7.9855 5.628223 6.306396 5.370586 8.057777 7.804161 8.068047 6.672712 Trimethylsilyl temazepam_RT4 CASNO:35147-95-6 C 19H 21ClN 2O 2Si 372.1 7.58 0.37 Dilinolenin (9c,12c,15c) 8.04166 8.07423 8.260916 7.436069 8.094757 7.2506 6.77774 6.071609 5.570088 8.318752 8.247878 8.474357 7.078059 6.603924 6.899861 5.532273 6.838995 Dilinolenin (9c,12c,15c) CASNO:35098-84-1 C 39H 64O 5 612.5 1.43 0 Aspartyl-Glycine 6.091726 6.024526 6.95892 5.734297 6.835256 7.229125 5.556995 5.880538 6.011948 6.98532 7.434068 6.837469 7.616121 7.748156 10.5359 6.422786 5.824228 5.572539 6.322992 6.739492 Aspartyl-Glycine HMDB:HMDB28753 C 6H 10N 2O 5 190.1 10.46 0.22 Cyclotetrasiloxane, octamethyl-_RT2 7.718286 7.663911 7.454217 7.711937 7.651747 8.348279 7.490528 7.760588 Cyclotetrasiloxane, octamethyl-_RT2 CASNO:556-67-2 C 8H 24O 4Si 4 296.1 2.18 0.14 Marbofloxacin_RT1 7.411729 5.888045 6.213988 6.059029 Marbofloxacin_RT1 CASNO:115550-35-1 C 17H 19FN 4O 4 362.1 9.27 0.54 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione_RT5 10.1304 9.89406 10.32595 10.31959 9.642683 10.021 9.824901 9.74735 9.743443 7.58504 10.60239 10.48904 10.27659 9.498013 9.586376 9.954366 9.752462 9.848201 9.564892 9.229851 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione_RT5 HMDB:HMDB31670 C 6H 10N 2O 3 158.1 10.24 0 MLS000059188-01!2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide5234-68-4_RT6 7.896839 MLS000059188-01!2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide5234-68-4_RT6 INCHIKEY:GYSSRZJIHXQEHQ-UHFFFAOYSA-N C 12H 13NO 2S 235.1 18.64 0.34 Cluster of MGDG 38:9 6.784904 5.855175 6.809184 7.016695 6.855287 9.949683 6.078751 6.454252 5.416471 7.601492 7.581785 7.623109 5.822487 6.267612 6.375173 Cluster of MGDG 38:9 INCHIKEY:USGYWOHDSDVBHU-WGNVSIEASA-N C 47H 72O 10 796.5 1.45 0 MGDG 38:9 6.784904 5.855175 6.809184 7.016695 7.471941 7.581785 7.623109 MGDG 38:9 INCHIKEY:USGYWOHDSDVBHU-WGNVSIEASA-N C 47H 72O 10 796.5 1.45 0 PG(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)) 6.784904 5.855175 6.809184 7.016695 6.855287 9.949683 6.078751 6.454252 7.601492 7.581785 7.623109 5.822487 6.267612 PG(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)) INCHIKEY:FIWBOGJEPUEWGH-CCGHMXMISA-N C 44H 77O 10P 796.5 1.45 0 Benzothiazole_RT5 9.274529 Benzothiazole_RT5 HMDB:HMDB32930 C 7H 5NS 135 13.84 0.85 2E-methyl-glutaconic acid_RT10 8.406239 8.15827 8.448305 8.273626 2E-methyl-glutaconic acid_RT10 INCHIKEY:JKGHDBJDBRBRNA-DUXPYHPUSA-N C 6H 8O 4 144 10.65 0.02 NCGC00380198-01!4-[5-chloro-7-(3,5-dihydroxyhexanoyloxy)-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxoisoquinolin-2-yl]butanoic acid_RT2 5.051667 7.882769 7.631681 7.612508 7.247698 7.48303 7.4125 7.557384 7.923944 7.722331 NCGC00380198-01!4-[5-chloro-7-(3,5-dihydroxyhexanoyloxy)-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxoisoquinolin-2-yl]butanoic acid_RT2 INCHIKEY:LREHNMAHTSUHBC-JWVJYVHFSA-N C 27H 32ClNO 8 533.2 8.57 0.02 MGDG 28:1_RT1 7.951266 MGDG 28:1_RT1 INCHIKEY:PJGVMANRBOUHTP-AOUZYJSHSA-N C 37H 68O 10 672.5 6.39 0.34 MG 20:5 6.700728 6.065496 6.741448 7.124691 7.026999 6.969289 7.36205 6.682984 7.213926 6.440434 5.160334 6.387883 6.915027 7.337814 7.039066 7.104499 6.982253 7.112938 7.278367 7.261207 7.212071 6.7835 5.85424 6.915285 MG 20:5 INCHIKEY:DFRRSBYSSXKROX-RJGCKHKJNA-N C 23H 36O 4 376.3 1.46 0.01 4-methyl-hexadecanoic acid_RT3 8.574041 8.621418 4-methyl-hexadecanoic acid_RT3 INCHIKEY:FWZFPYVAIYYOGZ-UHFFFAOYSA-N C 17H 34O 2 270.3 18.3 0 6-(alpha-D-Glucosaminyl)-1D-myo-inositol_RT7 9.792401 7.925709 8.4457 6-(alpha-D-Glucosaminyl)-1D-myo-inositol_RT7 HMDB:HMDB11668 C 12H 23NO 10 341.1 11.86 0.43 D-Isoleucine_RT4 8.49219 7.964901 8.288711 7.747794 8.372388 7.254806 7.996694 7.855978 8.177784 8.276053 8.099397 8.598042 8.650089 7.748576 8.261363 9.039263 8.032545 7.239182 D-Isoleucine_RT4 INCHIKEY:AGPKZVBTJJNPAG-RFZPGFLSSA-N C 6H 13NO 2 131.1 12.44 0.17 MLS001140273-01!_RT2 6.595117 6.664254 6.405937 7.472092 7.400628 7.406935 7.541963 7.299317 7.115693 6.086514 6.734647 7.099639 6.459792 7.110203 7.427179 7.570157 7.041551 7.206596 6.226679 6.219102 MLS001140273-01!_RT2 INCHIKEY:CFUNPOBDQKNWHN-FNRDRBAHSA-N C 30H 32N 4O 5 528.2 8.69 0 Phthalic anhydride_RT12 8.477194 7.898833 Phthalic anhydride_RT12 CASNO:85-44-9 C 8H 4O 3 148 24.98 0.39 Hirsutin_RT2 7.296855 7.494195 8.582424 7.602655 8.304578 7.567079 7.975182 8.179509 8.149609 8.042385 8.71877 7.192248 8.130842 7.7344 7.513649 7.827462 7.60321 8.449594 8.02651 8.67452 8.105079 7.776755 7.470823 Hirsutin_RT2 HMDB:HMDB35923 C 10H 19NOS 2 233.1 9.7 0.99 Dolichyl diphosphate_RT3 7.956475 8.198327 8.224715 8.284431 8.169514 8.099545 6.814794 6.132906 7.077425 7.449757 7.082 7.505864 7.73965 7.612726 8.083554 7.712223 7.270173 7.719891 6.881789 6.813718 7.595805 6.972218 7.170708 7.088658 Dolichyl diphosphate_RT3 HMDB:HMDB01513 C 12H 26O 7P 2 344.1 9.33 0 Dioctyl hexanedioate_RT5 8.517108 8.511306 8.113867 8.066031 8.657152 8.592412 8.592037 8.549118 8.445827 8.599846 8.424232 8.081659 Dioctyl hexanedioate_RT5 HMDB:HMDB41619 C 22H 42O 4 370.3 21.14 0.83 His-Pro_RT4 7.60964 7.397496 7.339607 7.202904 7.369535 6.269612 6.099521 7.142594 6.923946 7.619961 7.549658 7.478918 7.876201 7.866692 7.312194 7.548672 7.082926 6.895582 6.606521 His-Pro_RT4 INCHIKEY:LNCFUHAPNTYMJB-UHFFFAOYSA-N C 11H 16N 4O 3 252.1 9.79 0.22 MLS000028670-01!DIMENHYDRINATE_RT3 7.466494 5.83926 6.009016 6.621673 5.612882 5.764164 MLS000028670-01!DIMENHYDRINATE_RT3 INCHIKEY:NTZCUBODONTYCA-UHFFFAOYSA-M C 24H 25ClN 5O 5 498.2 10.37 0.41 Salithion_RT2 7.086355 7.479527 7.937366 5.755186 6.173291 5.709778 Salithion_RT2 CASNO:3811-49-2 C 8H 9O 3PS 216 13.35 0.01 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide_RT1 8.525095 8.579857 8.564258 8.607172 8.589734 8.593325 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide_RT1 HMDB:HMDB59971 C 17H 22O 11 402.1 7.74 0 Mucic acid_RT2 6.434585 6.552294 7.015885 6.523915 7.08699 6.203329 6.908071 5.600103 7.551456 7.059523 7.498778 7.635284 6.799275 5.884583 Mucic acid_RT2 CASNO:526-99-8 C 6H 10O 8 210 10.46 0.3 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_RT4 8.152194 8.462336 8.128118 7.633417 7.942863 7.372866 8.214375 8.355964 8.26249 8.140085 7.819657 8.000003 7.771844 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_RT4 INCHIKEY:OFKKUHQXUNAUKP-FYVHZATOSA-N C 28H 32O 15 608.2 8.51 0.89 3,5-Dihydroxyphenyl 1-O-(6-O-galloyl-beta-D-glucopyranoside)_RT3 7.798722 7.534623 7.495967 7.428803 7.380639 7.470129 6.452032 7.738564 7.052658 7.367821 5.629499 6.371459 5.889849 3,5-Dihydroxyphenyl 1-O-(6-O-galloyl-beta-D-glucopyranoside)_RT3 HMDB:HMDB39307 C 19H 20O 12 440.1 21.44 0 Feruloyl-2-hydroxyputrescine_RT1 7.213399 6.612217 6.020607 6.356334 6.898871 7.174876 7.184734 7.377719 7.580032 6.456625 6.212903 7.504278 7.139042 7.482183 Feruloyl-2-hydroxyputrescine_RT1 HMDB:HMDB33465 C 14H 20N 2O 4 280.1 7.32 0.18 Dexamethasone phosphate_RT1 5.942631 7.213846 6.450964 7.256724 6.079854 Dexamethasone phosphate_RT1 CASNO:312-93-6 C 22H 30FO 8P 472.2 9.3 0.27 PI(P-16:0/0:0)_RT1 8.906176 8.767489 8.906982 8.739492 9.012936 7.790701 7.730872 8.14086 8.493377 7.303531 6.376404 8.19164 8.512925 8.430494 8.187559 8.31822 8.125107 7.869138 7.685463 7.44457 7.581528 PI(P-16:0/0:0)_RT1 INCHIKEY:MTLRNAKDFBBVEQ-BEURSELSSA-N C 25H 49O 11P 556.3 1.43 0.1 Zaprinast_RT1 7.799209 Zaprinast_RT1 CASNO:37762-06-4 C 13H 13N 5O 2 271.1 6.47 0.34 Azlocillin_RT7 9.192808 7.64233 8.405479 8.100385 9.168989 8.588478 8.89875 8.696218 8.402505 8.093386 7.524436 7.859616 Azlocillin_RT7 CASNO:37091-66-0 C 20H 23N 5O 6S 461.1 10.74 0.7 Spirapril 8.366815 8.143947 8.474545 8.165696 8.288918 8.340894 5.872046 7.820548 7.991767 8.228234 7.97913 7.650477 8.003668 6.279456 Spirapril HMDB:HMDB15438 C 22H 30N 2O 5S 2 466.2 9.34 0 Gluten exorphin A5_RT3 8.117035 7.622525 8.168823 7.84436 8.463679 7.354856 Gluten exorphin A5_RT3 HMDB:HMDB59793 C 29H 38N 5O 9 600.3 8.07 0.22 1-(2-Thienyl)-1-heptanone_RT2 5.344802 5.369924 8.064309 7.594377 7.495207 7.984966 8.584061 8.265469 8.372406 8.094307 7.992356 8.706185 8.666512 8.700557 7.74588 7.461332 7.724776 8.088428 8.276434 8.221378 8.437293 6.636027 5.947906 1-(2-Thienyl)-1-heptanone_RT2 HMDB:HMDB40241 C 11H 16OS 196.1 14.96 0.06 Cluster of Robustone_RT5 7.59844 7.635973 7.267772 7.485145 7.367129 7.518963 8.276878 5.520339 9.689381 7.662565 9.091116 9.196872 8.066079 7.683892 7.215016 7.510827 7.309305 7.439567 7.265059 8.01479 7.42995 7.910261 7.675243 7.008252 Cluster of Robustone_RT5 INCHIKEY:KGSSUTVUTPLSQW-UHFFFAOYSA-N C 21H 16O 6 364.1 11.18 0.57 Robustone_RT5 9.667292 9.053769 9.196247 Robustone_RT5 INCHIKEY:KGSSUTVUTPLSQW-UHFFFAOYSA-N C 21H 16O 6 364.1 11.18 0.24 5-Hydroxy-3',4'-methylenedioxy-6'',6''-dimethylpyrano[2'',3'':7,8]isoflavone_RT6 7.59844 7.635973 7.267772 7.485145 7.367129 7.518963 8.276878 5.520339 8.384774 7.662565 8.007042 6.354325 8.066079 7.683892 7.215016 7.510827 7.309305 7.439567 7.265059 8.01479 7.42995 7.910261 7.675243 7.008252 5-Hydroxy-3',4'-methylenedioxy-6'',6''-dimethylpyrano[2'',3'':7,8]isoflavone_RT6 INCHIKEY:XLRBYZGRJYOZSC-UHFFFAOYSA-N C 21H 16O 6 364.1 11.57 1 1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+)_RT6 8.337528 8.332608 7.422203 8.31006 8.061778 6.886608 7.678598 7.63897 7.990491 7.76533 8.217734 8.033958 7.771306 6.950876 7.846183 8.070509 8.060466 7.958522 7.977014 7.69959 7.983447 1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+)_RT6 HMDB:HMDB35170 C 12H 13N 2O 201.1 8.59 0.38 2-amino-14,16-dimethyloctadecan-3-ol_RT3 7.743172 2-amino-14,16-dimethyloctadecan-3-ol_RT3 INCHIKEY:PRIXJBFEYXJGPF-UHFFFAOYSA-N C 20H 43NO 313.3 5.68 0.85 3,6,9,12,15-Pentaoxaheptacosan-1-ol, hydrogen sulfate 7.377099 7.101573 7.496141 7.561165 7.92278 7.8351 6.419971 6.769147 5.626766 6.56411 6.766442 6.613722 7.097754 6.311868 6.080051 6.519584 6.86662 6.138451 6.152374 5.502713 3,6,9,12,15-Pentaoxaheptacosan-1-ol, hydrogen sulfate CASNO:45306-74-9 C 22H 46O 9S 486.3 1.41 0 PG(18:1(9Z)/0:0)_RT3 6.873371 7.158466 7.238127 7.054432 7.698782 7.860178 5.544199 6.948577 7.192298 7.042404 7.242368 8.019794 7.772835 7.740234 7.036705 6.471572 7.300242 PG(18:1(9Z)/0:0)_RT3 INCHIKEY:FQQQKGAFQIIGLQ-SNZQZGEVSA-N C 24H 47O 9P 510.3 7.6 0.07 Ethyl 1-(propylthio)propyl disulfide_RT1 8.341127 8.42275 7.38441 6.73097 7.812624 8.469802 6.765208 6.606459 6.610436 6.194786 6.324999 6.826308 8.58782 7.247499 7.061995 7.509382 6.997149 7.58918 6.26365 7.477468 7.114836 7.530621 6.664305 6.677705 Ethyl 1-(propylthio)propyl disulfide_RT1 HMDB:HMDB33048 C 8H 18S 3 210.1 8.33 0.03 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol_RT1 7.375725 7.57209 7.403459 7.780502 7.674318 7.409847 7.398577 5.554849 7.759466 7.430437 7.747702 7.059493 7.727069 7.603016 7.445378 7.3146 6.906654 6.823077 5.27966 5.528965 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol_RT1 HMDB:HMDB37295 C 8H 18OS 2 194.1 7.34 0 Gossypetin 3-sophoroside-8-glucoside 5.842322 4.987801 8.120562 7.79154 7.778143 7.736699 7.924156 7.890957 7.71864 8.021408 7.727347 7.736301 7.901421 7.735787 7.668269 8.104259 7.765415 8.289683 8.186183 8.009427 Gossypetin 3-sophoroside-8-glucoside INCHIKEY:LVSYCSMVGYSMTF-AHOIUCIESA-N C 33H 40O 23 804.2 10.16 0 6-Oxa-3,9-dithiaundecane-1,11-diol_RT3 8.235639 8.296793 8.22646 8.365686 8.419021 8.343741 8.248169 8.14633 8.269379 8.158974 8.217793 8.013194 8.123008 8.213571 8.084029 8.256001 8.405843 8.212868 7.960054 7.946009 8.048092 8.164608 8.229178 8.209737 6-Oxa-3,9-dithiaundecane-1,11-diol_RT3 CASNO:7426-02-0 C 8H 18O 3S 2 226.1 10.6 0.12 Sulfinpyrazone sulfone_RT2 5.098951 6.109194 6.135593 5.650119 7.796347 7.531142 7.529188 6.638137 7.89224 6.107845 6.024482 6.415127 5.486018 7.429994 7.714674 7.499949 5.836159 5.815758 Sulfinpyrazone sulfone_RT2 HMDB:HMDB60944 C 23H 20N 2O 4S 420.1 9.36 0 Phosphocholine_RT2 8.613279 8.764532 8.302341 8.225698 8.767749 8.682047 8.793636 8.506202 7.997422 8.000761 9.044683 9.484882 9.81368 Phosphocholine_RT2 CASNO:645-84-1 C 5H 14NO 4P 183.1 10.72 0.25 1-O-Caffeoyl-(b-D-glucose 6-O-sulfate)_RT3 7.05972 7.331185 5.884474 7.548791 6.731663 6.415286 7.039181 7.632802 8.028925 7.379854 6.461323 6.770658 6.683301 6.973598 1-O-Caffeoyl-(b-D-glucose 6-O-sulfate)_RT3 HMDB:HMDB41173 C 15H 18O 12S 422.1 10.74 0.42 3,5,7-Trihydroxyflavone 3-glucoside-8-sulfate_RT8 8.22567 9.009759 8.735766 9.174387 7.620992 9.221375 8.737973 7.946864 9.218997 7.455135 7.659947 3,5,7-Trihydroxyflavone 3-glucoside-8-sulfate_RT8 INCHIKEY:IFHBLQSSJDMWJS-DLBNBXSVSA-N C 21H 20O 13S 512.1 8.61 0 Citronellyl acetate 9.208852 7.487477 9.308533 9.226024 7.536588 9.168859 9.391401 9.182796 9.072144 9.092076 9.023326 8.994339 8.906927 8.888177 8.727972 Citronellyl acetate HMDB:HMDB34844 C 12H 22O 2 198.2 13.24 0.01 D-1-Deoxy-erythro-hexo-2,3-diulose_RT20 8.024669 7.864267 8.252224 7.865257 7.617653 8.110344 D-1-Deoxy-erythro-hexo-2,3-diulose_RT20 HMDB:HMDB29934 C 6H 10O 5 162.1 13.01 0.49 Quercetin 4'-isobutyrate_RT1 8.006672 7.780047 7.584114 5.843861 6.716019 5.738569 6.579296 6.675705 7.792225 7.722579 7.98895 7.632338 7.820003 6.834696 7.306789 6.777209 6.668451 6.077154 Quercetin 4'-isobutyrate_RT1 INCHIKEY:RTGAIXBQQQCKJM-UHFFFAOYSA-N C 19H 16O 8 372.1 8.88 0.67 1-(5-Methyl-2-furanyl)-1,2-propanedione_RT3 7.599785 8.378245 8.026658 8.319316 7.311873 1-(5-Methyl-2-furanyl)-1,2-propanedione_RT3 HMDB:HMDB33003 C 8H 8O 3 152 7.12 0.3 1-Isopropyl-2-methylbenzene_RT2 6.245277 6.310863 7.543696 5.304167 6.62037 6.944612 6.283436 7.190105 6.338842 6.793008 6.571611 6.438828 7.366037 7.307052 6.067543 5.85587 6.363425 6.243677 6.410474 7.272029 6.341447 6.413595 5.896398 1-Isopropyl-2-methylbenzene_RT2 HMDB:HMDB37050 C 10H 14 134.1 2.56 0.6 Spiramycin_RT1 8.516235 8.726891 8.873113 8.47878 8.415131 8.646508 5.847684 6.156748 8.463544 8.520535 8.790182 8.388236 8.332417 8.22739 6.327796 7.256387 7.053866 Spiramycin_RT1 INCHIKEY:HQKJVXPZSGRXCT-NUFLVFHKSA-N C 44H 76N 2O 13 840.5 1.11 0 Valrubicin 7.60311 7.711318 7.913293 7.8082 7.244257 6.08619 7.367691 7.355279 7.143621 5.909685 7.385271 7.529251 7.451878 7.109082 5.67353 Valrubicin HMDB:HMDB14529 C 34H 36F 3NO 13 723.2 9.67 0.1 Cluster of Calyxin D 7.483277 7.521703 7.603169 7.75415 7.800959 7.754799 7.610624 7.691963 7.627861 7.721875 7.495265 7.815887 7.600423 7.297844 7.701254 7.207324 7.421336 7.214 7.537735 7.52833 7.515416 7.023395 7.026528 7.337738 Cluster of Calyxin D INCHIKEY:IVPRDSPYDXWXMB-AUEBXSAWSA-N C 35H 34O 8 582.2 1.45 0 Calyxin D 7.483277 7.521703 7.603169 7.75415 7.800959 7.754799 7.610624 7.691963 7.627861 7.721875 7.495265 7.815887 7.600423 7.297844 7.701254 7.207324 7.421336 7.214 7.537735 7.52833 7.515416 7.023395 7.026528 7.337738 Calyxin D INCHIKEY:IVPRDSPYDXWXMB-AUEBXSAWSA-N C 35H 34O 8 582.2 1.45 0 (+)-Lyoniresinol 9-glucoside_RT1 7.461046 7.492739 7.591425 7.75415 7.787484 7.744449 7.610624 7.691963 7.627861 7.721875 7.495265 7.590223 7.588212 7.282693 7.698292 7.207324 7.407927 7.191668 7.523542 7.52833 7.452577 6.841056 7.026528 7.285434 (+)-Lyoniresinol 9-glucoside_RT1 HMDB:HMDB41148 C 28H 38O 13 582.2 1.45 0 Bilobetin_RT2 6.542303 5.822552 7.612972 7.346772 7.230541 7.357808 5.488747 6.798724 6.808961 5.634446 Bilobetin_RT2 HMDB:HMDB30833 C 31H 20O 10 552.1 10.84 0 Phthalic anhydride_RT9 9.848372 Phthalic anhydride_RT9 CASNO:85-44-9 C 8H 4O 3 148 15.2 0.34 3,5-Dicaffeoyl-4-succinoylquinic acid_RT6 7.452211 6.940072 7.756279 5.206048 8.395615 3,5-Dicaffeoyl-4-succinoylquinic acid_RT6 HMDB:HMDB29903 C 29H 28O 15 616.1 11.45 0 Gossypetin 3,7-dimethyl ether_RT3 6.979784 7.123679 7.403242 7.309662 5.670917 6.406555 6.020956 6.8535 5.970576 6.154324 6.735424 Gossypetin 3,7-dimethyl ether_RT3 INCHIKEY:GZLICDZZLZMPPI-UHFFFAOYSA-N C 17H 14O 8 346.1 10.49 0 N,N'-Bis(gamma-glutamyl)cystine_RT4 7.12029 7.297431 6.507644 7.281135 7.671535 5.963287 6.031977 7.275553 6.963241 7.999761 5.953413 6.309215 7.5808 7.069134 7.058426 7.176134 7.635193 7.468145 6.194113 7.038756 N,N'-Bis(gamma-glutamyl)cystine_RT4 HMDB:HMDB38458 C 16H 26N 4O 10S 2 498.1 10.46 0.16 Cluster of Indicaxanthin_RT1 7.817068 6.870716 7.675614 5.430405 7.846653 7.376748 7.584538 6.572199 6.677588 6.795118 Cluster of Indicaxanthin_RT1 HMDB:HMDB29386 C 14H 16N 2O 6 308.1 7.86 0.09 Indicaxanthin_RT1 5.430405 7.846653 7.376748 7.584538 6.572199 Indicaxanthin_RT1 HMDB:HMDB29386 C 14H 16N 2O 6 308.1 7.86 0.02 Kanzonol U_RT1 7.817068 6.870716 7.675614 5.430405 7.846653 7.376748 7.584538 6.572199 6.677588 6.795118 Kanzonol U_RT1 HMDB:HMDB29789 C 19H 16O 4 308.1 7.6 0.09 NCGC00380766-01!1,5,8-trihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one_RT1 7.584858 7.631538 7.332053 7.223942 7.430868 7.272768 7.662083 7.237924 7.479376 7.12993 6.32326 5.550107 7.155888 7.797932 8.019571 7.269595 7.056969 8.007929 7.618299 7.384136 7.598919 7.465013 6.925266 NCGC00380766-01!1,5,8-trihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one_RT1 INCHIKEY:IOJCAEBIAPRCCI-FJMCMGCSSA-N C 19H 18O 11 422.1 8.61 0.12 Eleutheroside B1_RT1 7.215327 6.986408 6.852532 6.245996 7.101178 7.197925 5.839118 Eleutheroside B1_RT1 HMDB:HMDB29549 C 17H 20O 10 384.1 7.79 0 PG(18:1(9Z)/0:0)_RT1 7.856295 7.539175 7.757549 7.444948 7.000038 7.78361 7.371655 7.819893 8.328898 6.880354 6.409095 5.365658 7.716739 7.577364 7.777937 8.00411 6.778975 6.250311 6.430445 6.47874 6.377484 6.538336 6.564244 6.22556 PG(18:1(9Z)/0:0)_RT1 INCHIKEY:FQQQKGAFQIIGLQ-SNZQZGEVSA-N C 24H 47O 9P 510.3 1.42 0 Isobutylpropylamine_RT4 7.60444 7.675214 7.468347 7.537572 7.511572 7.531534 6.914888 7.327424 5.165146 6.672513 7.402682 7.320367 7.547954 7.589363 7.394433 7.173282 7.219957 6.316827 Isobutylpropylamine_RT4 HMDB:HMDB31244 C 7H 17N 115.1 8.51 0 2,3-Butanediol glucoside_RT2 8.637031 2,3-Butanediol glucoside_RT2 HMDB:HMDB40822 C 10H 20O 7 252.1 6.47 0.34 Chalconaringenin 2'-rhamnosyl-(1->4)-xyloside_RT5 8.278296 8.370207 7.715612 8.47575 8.143004 8.327895 7.742401 10.41201 8.272648 8.106425 8.284088 Chalconaringenin 2'-rhamnosyl-(1->4)-xyloside_RT5 INCHIKEY:LEHJVTGYXXQXJI-JDRFYVJVSA-N C 26H 30O 13 550.2 10.29 0.8 Benzene, isothiocyanato-_RT6 9.399479 Benzene, isothiocyanato-_RT6 CASNO:103-72-0 C 7H 5NS 135 16.16 0.34 (-)-1-Methylpropyl 1-propenyl disulfide_RT1 8.02983 (-)-1-Methylpropyl 1-propenyl disulfide_RT1 HMDB:HMDB34426 C 7H 14S 2 162.1 0.17 0.34 Corchorifatty acid D_RT2 7.763536 7.964221 7.97815 7.647174 8.115264 8.206366 6.927224 6.900218 7.156647 7.582938 7.53265 7.931296 8.030449 8.079016 7.451391 7.530591 7.921283 8.352443 7.334202 7.329019 7.374991 8.008729 8.107918 7.844657 Corchorifatty acid D_RT2 HMDB:HMDB33243 C 18H 28O 4 308.2 1.44 0.01 Pyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine_RT6 8.775663 7.952037 8.616231 8.383778 7.635773 8.729224 8.683552 8.024184 7.538376 7.342062 8.32534 8.144298 Pyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine_RT6 HMDB:HMDB32499 C 8H 15NS 2 189.1 7.05 0.08 Moracin O_RT1 5.96869 5.689655 5.050281 7.712896 7.875471 7.968281 7.545258 7.564224 7.139836 5.551857 7.922539 7.588742 7.789927 6.2005 6.377757 Moracin O_RT1 HMDB:HMDB40313 C 19H 18O 5 326.1 1.59 0.01 Isoorientin 7-O-sulfate_RT3 9.338638 9.362757 9.621611 9.202611 8.994938 9.703075 9.628273 9.646773 9.51708 Isoorientin 7-O-sulfate_RT3 INCHIKEY:RLTXSQQJZFIITR-AKCZXNEISA-N C 21H 20O 14S 528.1 9.84 0.01 3,5-Dimethyldodecanoic acid_RT8 8.953592 9.08256 3,5-Dimethyldodecanoic acid_RT8 INCHIKEY:BJCDOTOCKDZJAQ-UHFFFAOYSA-N C 14H 28O 2 228.2 19.86 0.01 NCGC00380440-01!2-[[(E)-3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]amino]pentanedioic acid_RT1 7.366386 7.759313 7.412858 7.467571 NCGC00380440-01!2-[[(E)-3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]amino]pentanedioic acid_RT1 INCHIKEY:VWYFHPLNVVPMNO-XVNBXDOJSA-N C 25H 27NO 10 501.2 8.48 0.14 2,3-Dihydroxy-1,3-diphenyl-1-propanone_RT1 8.101394 8.367126 8.674642 8.010969 8.109833 8.342898 7.132861 7.091746 8.189738 7.64993 7.853819 6.342124 6.23964 8.085732 8.017533 7.297389 8.962061 8.171948 8.032501 8.790257 8.004796 8.100985 7.727475 7.79234 2,3-Dihydroxy-1,3-diphenyl-1-propanone_RT1 HMDB:HMDB36347 C 15H 14O 3 242.1 1.3 0.19 PC(18:2(9Z,12Z)/18:2(9Z,12Z))_RT2 6.714825 7.689097 7.337118 7.050194 6.893901 6.379064 5.668626 PC(18:2(9Z,12Z)/18:2(9Z,12Z))_RT2 HMDB:HMDB08138 C 44H 80NO 8P 781.6 2.55 0 Epoxytricarballylic acid_RT2 7.99176 7.748827 8.003016 7.864739 Epoxytricarballylic acid_RT2 CASNO:155551-03-4 C 6H 6O 7 190 10.55 0.21 4alpha,14alpha-dimethyl-24-methylene-cholest-7,9(11)-dien-3beta-ol 6.990938 6.997015 7.567253 6.801552 6.683433 6.290329 7.719737 7.617638 7.72735 8.052706 7.85973 7.709859 7.300555 7.226529 7.248358 6.413905 6.760758 6.564375 7.739159 7.683571 7.758857 7.459544 7.275689 7.427309 4alpha,14alpha-dimethyl-24-methylene-cholest-7,9(11)-dien-3beta-ol INCHIKEY:MQQBTSOGCQNWAX-VSADUBDNSA-N C 30H 48O 424.4 1.35 0.02 Validamycin A_RT3 6.965446 7.181872 7.120575 7.066817 6.877158 7.095269 5.597122 5.870507 5.518691 7.260601 7.209754 6.389392 6.916677 6.675239 5.611425 5.727072 Validamycin A_RT3 HMDB:HMDB36592 C 20H 35NO 13 497.2 8.28 0 (2E,4Z)-4-hydroxy-6-oxohexa-2,4-dienoic acid_RT1 7.500731 7.52047 7.620601 6.971559 7.775807 7.597785 6.063952 6.886384 6.733743 6.951512 7.707632 7.630631 7.374623 7.415186 7.427986 7.950429 6.539732 6.377473 6.040181 (2E,4Z)-4-hydroxy-6-oxohexa-2,4-dienoic acid_RT1 INCHIKEY:NJOJKLHNRGFVOS-WFTYEQLWSA-N C 6H 6O 4 142 9.52 0.01 Pantoyllactone glucoside_RT2 9.038693 9.00155 8.974182 8.891277 8.352318 8.901433 8.727276 8.644209 8.795551 8.046994 9.008941 8.558245 8.884402 8.913952 8.920166 9.016125 8.900219 8.423022 8.892271 8.293386 Pantoyllactone glucoside_RT2 HMDB:HMDB41269 C 12H 20O 8 292.1 8.16 0.02 N-Acetylputrescine_RT1 7.982845 8.073914 8.085916 N-Acetylputrescine_RT1 CASNO:5699-41-2 C 6H 14N 2O 130.1 10.11 0.76 Luteolin 3',4'-dimethyl ether 7-rhamnoside_RT1 6.536355 5.626553 6.557605 7.265193 6.794055 6.400354 Luteolin 3',4'-dimethyl ether 7-rhamnoside_RT1 INCHIKEY:LXOSMMSEUQIKGV-JMTRAQHNSA-N C 23H 24O 10 460.1 7.02 0.01 alpha-Valerenol_RT19 7.622248 alpha-Valerenol_RT19 HMDB:HMDB34661 C 15H 24O 220.2 21.92 0.85 alpha-licanic acid_RT1 9.080005 9.301232 9.206247 9.284738 9.280687 9.350896 7.888989 8.157595 8.894369 8.831935 8.582294 8.956985 8.798177 9.239108 8.814666 9.059021 9.440345 9.519211 8.411683 8.50947 8.4571 8.64285 8.695727 8.598171 alpha-licanic acid_RT1 INCHIKEY:DTRGDWOPRCXRET-WPOADVJFSA-N C 18H 28O 3 292.2 1.43 0.05 Castanospermine_RT4 8.084118 7.430534 7.189205 7.403768 7.14367 7.985464 5.941156 7.383179 6.188306 6.009786 5.734549 7.149467 6.437723 7.699195 7.850811 7.435081 7.299692 5.853248 7.728367 7.932993 7.357373 Castanospermine_RT4 CASNO:79831-76-8 C 8H 15NO 4 189.1 7.54 0.02 Thymidine glycol_RT2 6.451295 5.851679 8.238429 Thymidine glycol_RT2 HMDB:HMDB42036 C 10H 16N 2O 7 276.1 9.22 0.41 Cepharadione A_RT4 7.493386 7.689984 7.689348 7.481386 6.663167 7.182149 7.326918 7.166736 6.973075 6.507417 Cepharadione A_RT4 HMDB:HMDB34364 C 18H 11NO 4 305.1 12.55 0 ethyl 4-[6-(diaminomethylideneamino)hexanoyloxy]benzoate_RT1 5.988671 6.248102 7.283225 5.674473 5.720994 7.364637 7.685803 7.37066 7.10687 ethyl 4-[6-(diaminomethylideneamino)hexanoyloxy]benzoate_RT1 INCHIKEY:YKGYIDJEEQRWQH-UHFFFAOYSA-N C 16H 23N 3O 4 321.2 8.72 0.01 Cyclotetrasiloxane, octamethyl-_RT1 7.696968 7.784978 7.80079 7.730437 7.752439 7.686503 7.420096 7.716321 7.515222 7.810112 7.705114 7.587183 7.562144 7.505247 7.42926 7.391747 Cyclotetrasiloxane, octamethyl-_RT1 CASNO:556-67-2 C 8H 24O 4Si 4 296.1 1.58 0.08 Ribitol_RT1 7.371294 7.213591 7.095859 7.465444 7.636871 8.014735 7.702389 7.701421 7.911109 7.709649 7.632612 7.510925 Ribitol_RT1 INCHIKEY:HEBKCHPVOIAQTA-UHFFFAOYSA-N C 5H 12O 5 152.1 8.71 0.06 Lycoperoside D_RT3 8.210349 Lycoperoside D_RT3 HMDB:HMDB34484 C 39H 65NO 12 739.5 3.9 0.34 NCGC00384996-01!_RT1 6.903955 7.20804 7.072834 6.445888 6.44805 7.2204 6.191618 6.508677 7.200939 6.857823 6.488927 7.225731 6.712675 6.641265 6.888628 6.864241 6.057666 NCGC00384996-01!_RT1 INCHIKEY:DTAYYQSEJFBYEB-UHFFFAOYSA-N C 22H 20O 9 428.1 7.42 0 3Z-octadecenoic acid 9.750797 9.605738 9.426991 9.528674 9.657951 9.948585 8.749196 9.470861 9.911107 3Z-octadecenoic acid INCHIKEY:DLPRXTUOPLIHNV-NXVVXOECSA-N C 18H 34O 2 282.3 1.42 0 Uridine 2',3'-cyclic phosphate _RT1 5.111246 6.416627 7.047338 6.084159 7.585711 6.93839 7.387702 7.710577 6.257674 7.499308 7.428519 7.684517 7.482425 7.550315 7.890751 7.879214 7.593232 7.272758 7.946223 7.730195 8.03438 7.917433 7.946795 7.662231 Uridine 2',3'-cyclic phosphate _RT1 HMDB:HMDB11640 C 9H 11N 2O 8P 306 8.76 0.01 Amyl Nitrite_RT8 8.041222 9.068489 9.413559 8.497957 8.814196 8.999125 7.817208 9.025033 8.092778 7.411218 Amyl Nitrite_RT8 HMDB:HMDB15550 C 5H 11NO 2 117.1 13.3 0.53 Isoorientin 7-O-sulfate_RT5 8.595381 8.100277 8.474238 7.852968 7.634467 7.406512 8.081976 8.91981 9.727838 7.139705 7.309093 7.504932 Isoorientin 7-O-sulfate_RT5 INCHIKEY:RLTXSQQJZFIITR-AKCZXNEISA-N C 21H 20O 14S 528.1 10.66 0.03 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside_RT2 7.576115 7.376023 7.550661 7.322205 7.799927 8.046432 7.62486 7.829903 7.663228 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside_RT2 HMDB:HMDB36377 C 17H 18O 10 382.1 9.08 0.61 PI(O-16:0/16:1(9Z))_RT2 8.716333 8.502234 8.511748 7.210703 8.360855 PI(O-16:0/16:1(9Z))_RT2 INCHIKEY:MENUSFCLFRBPIK-QVNQOSFWSA-N C 41H 79O 12P 794.5 1.41 0.13 Propyl 1-(propylsulfinyl)propyl disulfide_RT4 8.446327 8.273319 7.396961 7.577725 Propyl 1-(propylsulfinyl)propyl disulfide_RT4 HMDB:HMDB33071 C 9H 20OS 3 240.1 8.95 0.54 Gln-Gly-Gln_RT2 7.5999 7.341539 Gln-Gly-Gln_RT2 INCHIKEY:CLPQUWHBWXFJOX-UHFFFAOYSA-N C 12H 21N 5O 6 331.1 10.58 0.83 3-Hydroxy-3-carboxymethyl-adipic acid 8.550411 8.373277 8.581048 8.355584 9.14157 9.06926 7.888961 7.901296 8.055698 8.048132 7.765283 8.295203 9.131642 8.889717 8.752337 8.536148 8.44364 8.300355 8.090069 3-Hydroxy-3-carboxymethyl-adipic acid HMDB:HMDB59775 C 8H 12O 7 220.1 9.76 0.08 5-Hydroxy-3,7,2',3',4',6'-hexamethoxyflavone_RT2 6.027219 6.760001 8.244657 9.444455 8.000329 8.129938 8.467483 9.525447 7.459575 7.514256 7.421082 7.934484 8.047592 9.645158 7.455354 8.365569 7.847205 9.700861 9.454983 8.152023 5-Hydroxy-3,7,2',3',4',6'-hexamethoxyflavone_RT2 INCHIKEY:WEFAEVMPXFOSHQ-UHFFFAOYSA-N C 21H 22O 9 418.1 10.21 0 Pro-His-Tyr 8.196759 7.414187 Pro-His-Tyr CASNO:81075-04-9 C 20H 25N 5O 5 415.2 9.24 0.38 Phosphatidylcholine lyso 17:0 7.475908 6.836574 7.570122 7.475002 7.450161 7.409967 7.843718 7.942865 8.291247 8.096829 7.506921 6.994921 6.791859 6.74244 5.908963 7.441377 6.992169 7.376644 7.444005 7.857224 6.232708 7.843263 7.780299 7.892799 Phosphatidylcholine lyso 17:0 INCHIKEY:ODFZXVWAVNPFPM-UHFFFAOYSA-N C 25H 52NO 7P 509.3 1.49 0.01 D-Proline_RT4 6.373735 8.836027 5.83925 6.828733 6.342328 8.353264 7.438913 7.225868 6.300097 5.94173 6.487181 6.904428 7.224924 7.406612 7.102102 D-Proline_RT4 HMDB:HMDB03411 C 5H 9NO 2 115.1 8.95 0.06 PA(18:1(9Z)/0:0)_RT1 8.208924 PA(18:1(9Z)/0:0)_RT1 INCHIKEY:WRGQSWVCFNIUNZ-GDCKJWNLSA-N C 21H 41O 7P 436.3 6.39 0.34 10-nitro-9E-octadecenoic acid_RT2 6.700253 6.616693 7.194363 6.421923 6.486343 6.49104 7.324284 7.267628 5.989862 5.376222 6.178104 5.529964 10-nitro-9E-octadecenoic acid_RT2 INCHIKEY:WRADPCFZZWXOTI-BMRADRMJSA-N C 18H 33NO 4 327.2 2.55 0.2 Tetraphyllin B_RT2 9.158364 8.623221 6.936761 7.207789 6.92527 6.795973 8.224326 7.990496 8.045876 Tetraphyllin B_RT2 HMDB:HMDB29914 C 12H 17NO 7 287.1 9.58 0.64 Threonic acid_RT6 9.051908 9.119047 9.118933 8.986256 9.091902 9.181529 8.485516 8.292109 8.509604 8.135487 7.970834 8.166006 8.675087 9.161155 8.725382 8.816183 8.770087 8.914225 8.29745 8.522345 8.542097 8.200854 8.30452 8.034937 Threonic acid_RT6 CASNO:3909-12-4 C 4H 8O 5 136 9.5 0 N-(3-(Aminomethyl)benzyl)acetamidine_RT1 7.875982 N-(3-(Aminomethyl)benzyl)acetamidine_RT1 CASNO:214358-33-5 C 10H 15N 3 177.1 8.76 0.34 desethylamodiaquine_RT4 8.121802 7.820376 8.135682 7.741724 7.377139 9.711316 7.658023 7.736633 7.767575 4.757211 7.936816 8.000662 5.525356 7.630053 6.588627 6.721552 desethylamodiaquine_RT4 HMDB:HMDB60977 C 18H 18ClN 3O 327.1 9.82 0.15 Soyacerebroside I_RT4 6.609241 7.811189 7.279212 7.071362 7.123217 Soyacerebroside I_RT4 HMDB:HMDB32677 C 40H 75NO 9 713.5 10.58 0 9R-HETE 5.463357 5.045801 6.1136 6.688242 6.618409 6.047281 6.384809 7.202897 9R-HETE INCHIKEY:KATOYYZUTNAWSA-AZFZJQGOSA-N C 20H 32O 3 320.2 1.49 0.07 Sulfolithocholylglycine_RT1 7.318979 8.129864 Sulfolithocholylglycine_RT1 HMDB:HMDB02639 C 26H 43NO 7S 513.3 1.42 0.38 Val-Ala_RT2 6.301596 6.673994 5.420774 7.829979 7.697916 7.197553 Val-Ala_RT2 INCHIKEY:HSRXSKHRSXRCFC-UHFFFAOYSA-N C 8H 16N 2O 3 188.1 5.31 0.14 alpha-Terpinyl cinnamate 7.491924 6.807429 6.095585 6.057373 alpha-Terpinyl cinnamate HMDB:HMDB38050 C 19H 24O 2 284.2 1.48 0.5 Erythritol bis(carbonate)_RT2 8.117996 8.117494 7.927477 Erythritol bis(carbonate)_RT2 CASNO:24690-44-6 C 6H 6O 6 174 10.04 0.51 Cluster of 3-Phenylpropyl cinnamate_RT2 7.656895 7.667472 7.735707 7.670904 7.679047 7.831954 7.010737 7.236864 6.726919 6.636097 7.375985 7.580272 7.565855 8.102347 7.454617 7.958673 7.962407 7.678208 6.623802 7.222353 6.350988 7.800989 7.462813 7.727767 Cluster of 3-Phenylpropyl cinnamate_RT2 HMDB:HMDB36387 C 18H 18O 2 266.1 7.22 0.26 3-Phenylpropyl cinnamate_RT2 6.860764 6.875959 7.065689 7.146781 7.054909 7.424812 6.879559 6.938523 6.643794 6.596351 7.358326 7.518815 6.948778 7.914363 7.421469 7.672362 7.091301 6.496858 7.179632 7.78615 7.369029 7.727767 3-Phenylpropyl cinnamate_RT2 HMDB:HMDB36387 C 18H 18O 2 266.1 7.22 0.49 Thr-Phe 7.060482 6.879559 6.938523 6.643794 6.596351 7.358326 7.518815 5.33463 7.094903 7.170487 7.365452 6.496858 7.179632 7.78615 7.369029 7.727767 Thr-Phe CASNO:16875-27-7 C 13H 18N 2O 4 266.1 7.27 0.02 3-hydroxy-estra-1,3,5(10),6,8-pentaen-17-one_RT1 7.581223 7.590914 7.631247 7.516534 7.561225 7.616132 6.426874 6.933128 5.967964 5.577885 5.976355 7.445808 7.648079 7.454617 7.80977 7.650107 7.548099 6.027705 6.194035 6.350988 6.327209 6.751111 3-hydroxy-estra-1,3,5(10),6,8-pentaen-17-one_RT1 INCHIKEY:PDRGHUMCVRDZLQ-WMZOPIPTSA-N C 18H 18O 2 266.1 7.14 0 Methylclonazepam_RT2 7.750938 Methylclonazepam_RT2 CASNO:5527-71-9 C 16H 12ClN 3O 3 329.1 8.59 0.34 MLS000563514-01!2-hydroxy-4-(2-hydroxy-4-methoxy-3,6-dimethylbenzoyl)oxy-3,6-dimethylbenzoic acid_RT2 9.950073 9.863267 9.768188 10.07231 10.10714 10.0089 8.869531 8.886044 8.89962 8.530289 8.187095 9.384957 9.443388 9.405196 10.07654 9.743876 9.648935 9.66735 9.50864 8.990623 9.048354 8.643844 8.167594 MLS000563514-01!2-hydroxy-4-(2-hydroxy-4-methoxy-3,6-dimethylbenzoyl)oxy-3,6-dimethylbenzoic acid_RT2 INCHIKEY:NMKBRSYSHBPUPY-UHFFFAOYSA-N C 19H 20O 7 360.1 9.83 0 gamma- 12(13)-EpODE_RT3 6.443374 8.270424 7.733269 gamma- 12(13)-EpODE_RT3 INCHIKEY:TVHXKPMFCYEQTM-YMVJEYMASA-N C 18H 30O 3 294.2 3.23 0.45 (E,E)-2,4-Hexadienedial_RT3 7.819114 7.389596 7.448313 7.44801 7.799861 7.259618 7.326571 7.624013 (E,E)-2,4-Hexadienedial_RT3 HMDB:HMDB31180 C 6H 6O 2 110 9.34 0.25 PI(P-16:0/0:0)_RT2 7.616121 7.917537 7.71718 8.517167 8.292171 8.191535 PI(P-16:0/0:0)_RT2 INCHIKEY:MTLRNAKDFBBVEQ-BEURSELSSA-N C 25H 49O 11P 556.3 2.52 0.18 Kinetensin 4-7 7.018269 6.847445 7.205358 6.086318 6.917473 6.784077 6.213194 7.492263 6.599273 6.486066 5.81134 Kinetensin 4-7 HMDB:HMDB12986 C 26H 37N 9O 6 571.3 8.47 0.01 Palmitoleoyl-EA_RT3 6.903358 7.730273 7.671841 Palmitoleoyl-EA_RT3 INCHIKEY:WFRLANWAASSSFV-FPLPWBNLSA-N C 18H 35NO 2 297.3 4.3 0.47 Zizybeoside II 5.405394 7.010616 7.205384 5.915399 7.057319 6.669179 6.689638 6.832461 6.894647 Zizybeoside II HMDB:HMDB34955 C 25H 38O 16 594.2 10.7 0 Edulisin II_RT2 7.428957 7.197393 6.800083 7.334349 Edulisin II_RT2 HMDB:HMDB30593 C 24H 26O 7 426.2 2.57 0.16 Rebaudioside C_RT1 6.356069 7.241976 6.46398 6.134634 6.221274 8.052108 6.608532 6.773496 8.122863 6.965309 6.396869 Rebaudioside C_RT1 HMDB:HMDB34947 C 44H 70O 22 950.4 1.49 0.02 R-2-Propenyl 1-propenesulfinothioate_RT1 8.12025 7.97311 7.639129 8.023346 7.922455 8.427646 6.193105 7.836658 6.009904 6.835421 5.359379 6.869397 8.284106 7.237545 7.943292 7.927524 8.137859 7.645432 6.092339 7.032937 7.151586 7.844241 R-2-Propenyl 1-propenesulfinothioate_RT1 HMDB:HMDB32752 C 6H 10OS 2 162 7.81 0.12 L-Pinitol_RT2 7.48876 7.830365 7.731597 7.544291 7.654916 7.617944 7.445884 7.655722 7.941557 7.532949 7.509596 7.554572 7.699848 7.561598 7.770274 7.811388 7.358723 7.570299 7.39773 7.37524 L-Pinitol_RT2 HMDB:HMDB34222 C 7H 14O 6 194.1 9.33 0.93 Ceftazidime 7.583098 7.350241 7.021519 7.562309 6.735215 7.204133 6.446568 7.053717 6.454887 Ceftazidime HMDB:HMDB14582 C 22H 22N 6O 7S 2 546.1 9.15 0.03 3beta-Hydroxy-6-oxo-5alpha-cholan-24-oic Acid_RT9 7.423439 7.903875 3beta-Hydroxy-6-oxo-5alpha-cholan-24-oic Acid_RT9 INCHIKEY:JWZBXKZZDYMDCJ-CXVAWJKUSA-N C 24H 38O 4 390.3 28.13 0.03 Cluster of Trp-Lys_RT1 7.596197 7.581213 7.56995 7.490455 7.348691 7.599451 6.431834 6.112624 6.167543 6.078724 5.266871 6.17208 7.420007 6.995859 7.551628 8.051959 7.746782 6.269337 6.011437 6.469778 6.309488 6.027904 Cluster of Trp-Lys_RT1 INCHIKEY:DZHDVYLBNKMLMB-UHFFFAOYSA-N C 17H 24N 4O 3 332.2 1.44 0.01 Trp-Lys_RT1 5.251839 7.295348 6.13426 6.078724 6.17208 6.825594 6.460077 5.748134 6.130695 5.71837 5.820249 Trp-Lys_RT1 INCHIKEY:DZHDVYLBNKMLMB-UHFFFAOYSA-N C 17H 24N 4O 3 332.2 1.44 0.15 Betulalbuside A_RT1 7.596197 7.581213 7.56995 7.490455 7.348691 7.599451 6.431834 6.112624 6.167543 6.078724 5.266871 6.17208 7.420007 6.995859 7.551628 8.051959 7.746782 6.269337 6.011437 6.469778 6.309488 5.820249 Betulalbuside A_RT1 HMDB:HMDB35634 C 16H 28O 7 332.2 1.43 0 Pelargonidin 3-glucoside-5-(6'''-malonylglucoside)_RT2 7.091716 7.516965 6.730632 Pelargonidin 3-glucoside-5-(6'''-malonylglucoside)_RT2 INCHIKEY:XAUWJGQEHRUDEM-WCHWMSHMSA-O C 30H 33O 18 681.2 9.38 0.02 Prostaglandin PGE2 glyceryl ester 7.932045 6.929835 6.709701 6.800723 7.354758 7.255579 5.837373 7.028229 6.844153 7.360533 5.970243 6.347628 7.02904 6.488388 6.692501 5.415775 Prostaglandin PGE2 glyceryl ester HMDB:HMDB13045 C 23H 38O 7 426.3 0.89 0 3a,21-Dihydroxy-5b-pregnane-11,20-dione_RT4 7.339146 3a,21-Dihydroxy-5b-pregnane-11,20-dione_RT4 HMDB:HMDB06755 C 21H 32O 4 348.2 5.72 0.34 Trimethylsilyl nordazepam_RT4 8.578794 8.469568 7.83684 7.618191 Trimethylsilyl nordazepam_RT4 CASNO:55299-24-6 C 18H 19ClN 2OSi 342.1 9.26 0.57 Egonol glucoside 7.386821 6.781588 6.074651 Egonol glucoside HMDB:HMDB34280 C 25H 28O 10 488.2 9.24 0.47 Heptasiloxane, hexadecamethyl-_RT2 7.257247 7.222164 5.562874 7.299549 7.289204 Heptasiloxane, hexadecamethyl-_RT2 CASNO:541-01-5 C 16H 48O 6Si 7 532.2 6.97 0.59 .alpha.-D-Glucopyranosiduronic acid, 2-[[4-[1,5-dihydro-1-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazol-4-yl]-phenyl]amino]ethyl- 7.091659 7.276236 6.774279 6.332161 7.197552 7.598082 7.119895 6.521243 8.07269 6.353744 7.38312 7.345578 7.582641 5.963608 7.429754 7.688273 7.662667 7.4513 7.685606 6.070512 .alpha.-D-Glucopyranosiduronic acid, 2-[[4-[1,5-dihydro-1-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazol-4-yl]-phenyl]amino]ethyl- CASNO:265112-46-7 C 24H 25F 3N 4O 8 554.2 8.73 0.53 Proline_RT9 7.414949 7.223279 7.407031 7.979576 8.605417 7.784554 8.26108 Proline_RT9 INCHIKEY:ONIBWKKTOPOVIA-BYPYZUCNSA-N C 5H 9NO 2 115.1 11.78 0.24 3,5,7-Trihydroxyflavone 3-glucoside-8-sulfate_RT4 8.226327 3,5,7-Trihydroxyflavone 3-glucoside-8-sulfate_RT4 INCHIKEY:IFHBLQSSJDMWJS-DLBNBXSVSA-N C 21H 20O 13S 512.1 3.74 0.34 N-(3-(hexadecanoyloxy)-heptadecanoyl)-L-ornithine 7.762011 7.615376 7.906622 7.751456 7.898626 8.16702 7.281779 7.542693 7.611523 7.931993 7.671167 7.52462 7.656384 7.880607 7.306018 7.483967 N-(3-(hexadecanoyloxy)-heptadecanoyl)-L-ornithine INCHIKEY:GSCCUVDKVJUMTG-HTIIIDOHSA-N C 38H 74N 2O 5 638.6 1.34 0.33 Paromomycin_RT3 8.78369 8.903673 8.575344 8.98222 8.714309 8.910988 8.913971 8.56738 8.910031 8.866027 8.858953 8.729693 8.629988 8.960797 8.796895 8.750658 Paromomycin_RT3 HMDB:HMDB15490 C 23H 45N 5O 14 615.3 8.07 0.01 N,N'-Diacetylchitobiosyldiphosphodolichol 7.551346 7.352179 7.526126 7.731743 7.610742 7.714334 6.450599 6.326071 5.895124 6.457986 6.979168 7.404222 7.148876 7.201759 7.329366 7.224056 6.046 6.710968 5.931543 N,N'-Diacetylchitobiosyldiphosphodolichol HMDB:HMDB01196 C 28H 50N 2O 19P 2 780.2 10.46 0 Neoeriocitrin_RT1 7.109044 6.69767 Neoeriocitrin_RT1 INCHIKEY:OBKKEZLIABHSGY-OKDLHEIRSA-N C 27H 32O 15 596.2 7.76 0.02 Dryopteric acid_RT1 7.147663 8.761011 7.228545 7.451313 6.968759 6.978293 7.704884 7.229939 6.983211 7.665272 7.784734 6.094943 8.416844 6.593836 6.992585 8.738374 7.351437 7.16988 8.902925 7.921292 8.313365 7.612721 Dryopteric acid_RT1 INCHIKEY:SBSHGFDVQPIUCS-SZQIBGDISA-N C 17H 16O 8 348.1 7.49 0.71 Asp-Gly-Asp_RT1 4.99999 5.04316 6.525002 7.308372 7.548754 6.923327 6.218105 Asp-Gly-Asp_RT1 INCHIKEY:WBDWQKRLTVCDSY-UHFFFAOYSA-N C 10H 15N 3O 8 305.1 2.67 0.33 1-Isothiocyanato-7-(methylthio)heptane_RT3 8.863491 8.781651 8.895906 8.702714 8.879467 8.981008 8.778648 8.704141 8.939485 8.871559 8.798875 9.056973 8.788065 8.772357 8.92443 1-Isothiocyanato-7-(methylthio)heptane_RT3 HMDB:HMDB38440 C 9H 17NS 2 203.1 8.48 0.02 Isoaustin_RT1 6.185143 7.248913 6.878603 6.58452 7.091014 6.694468 6.50658 6.492861 6.672933 7.04287 7.242311 6.839412 7.231889 7.284433 5.816347 Isoaustin_RT1 HMDB:HMDB30043 C 27H 32O 9 500.2 8.7 0.2 Phthalic anhydride_RT13 8.559098 Phthalic anhydride_RT13 CASNO:85-44-9 C 8H 4O 3 148 27.12 0.34 MLS001141244-01!2-[[2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-(4-chlorophenyl)propanoic acid 6.114308 7.345792 MLS001141244-01!2-[[2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-(4-chlorophenyl)propanoic acid INCHIKEY:AZJZQQIQLHEHGL-UHFFFAOYSA-N C 28H 24ClNO 6 505.1 9.78 0.37 3-Hydroxyibuprofen_RT2 7.212673 3-Hydroxyibuprofen_RT2 HMDB:HMDB60921 C 13H 18O 3 222.1 4.83 0.34 3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene_RT7 8.370829 8.219032 9.104253 8.417056 8.241372 8.854475 7.362595 3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene_RT7 INCHIKEY:RRPFGKUHEMWGSW-RYNMLCPOSA-N C 13H 20 176.2 19.93 0.25 5,7-Dihydroxy-8,3',5'trimethoxyflavone_RT1 8.171432 8.22926 8.548315 8.018026 6.779443 7.339562 6.106572 5.927537 5.91005 5.876453 6.789948 5.975044 6.048371 7.395928 6.155718 7.152586 6.147488 6.15907 6.180479 6.066442 5,7-Dihydroxy-8,3',5'trimethoxyflavone_RT1 INCHIKEY:KLKPEJIOCCWGEY-UHFFFAOYSA-N C 18H 16O 7 344.1 2.11 0 MLS001076285-01!_RT3 7.941729 7.46911 7.632586 8.194652 6.165237 7.357162 MLS001076285-01!_RT3 INCHIKEY:LFMYNZPAVPMEGP-BTJKTKAUSA-N C 19H 25F 3N 2O 6 434.2 9.39 0.02 Gamma Glutamylglutamic acid_RT9 7.892963 8.90144 Gamma Glutamylglutamic acid_RT9 HMDB:HMDB11737 C 10H 16N 2O 7 276.1 11.79 0.37 Etoposide glucuronide 5.819648 6.577273 7.185833 7.081581 7.426959 6.992447 7.721508 7.481254 7.715867 7.428612 8.035663 7.243414 7.266585 7.207317 7.537594 7.84706 7.283289 7.187896 7.69278 7.562181 7.915876 7.647517 7.438531 7.41443 Etoposide glucuronide HMDB:HMDB60635 C 35H 40O 19 764.2 10.86 0.01 D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose_RT3 7.821589 D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose_RT3 HMDB:HMDB38663 C 10H 19NO 7 265.1 9.67 0.34 Matteuorienate B_RT2 5.307339 5.669449 5.443834 6.04619 5.653112 7.467198 7.938572 6.953468 6.41503 6.490501 6.17367 6.483133 Matteuorienate B_RT2 INCHIKEY:GFQPYMAACFELLT-NXOUPTLBSA-N C 29H 34O 13 590.2 10.3 0.28 1,2-Benzoquinone 7.92344 8.116351 7.912467 8.009368 7.976457 7.94177 7.932101 7.739674 8.193118 7.396136 7.956142 7.587151 7.897753 7.336333 7.256699 7.475372 8.001881 7.935277 7.846499 7.823193 7.365905 7.513407 7.509966 7.428483 1,2-Benzoquinone HMDB:HMDB12133 C 6H 4O 2 108 9.39 0.04 Phosphonic acid, (2-chloroethyl)-_RT7 9.02102 8.983728 9.105331 7.816603 7.560375 7.709779 8.196371 8.081239 9.249966 9.429564 9.280586 8.809887 8.85925 8.693739 8.2706 7.57116 Phosphonic acid, (2-chloroethyl)-_RT7 CASNO:16672-87-0 C 2H 6ClO 3P 144 10.19 0.13 Neoacrimarine E_RT2 5.445792 7.714193 7.652244 8.072118 7.809405 8.256306 7.839611 7.024993 5.606609 6.161428 6.54843 7.263679 6.226619 7.939831 8.204517 8.367754 8.322678 8.288317 8.018131 Neoacrimarine E_RT2 HMDB:HMDB40767 C 35H 35NO 9 613.2 8.06 0 [4]-Gingerdiol 3,5-diacetate 7.817333 8.208817 8.366684 7.494392 7.951694 8.516951 8.108278 8.220798 8.221567 7.920805 8.579663 7.726905 8.327851 8.401056 8.34466 8.746147 8.829556 8.729658 8.540956 8.330769 8.410368 8.364348 8.435176 8.447206 [4]-Gingerdiol 3,5-diacetate HMDB:HMDB39132 C 19H 28O 6 352.2 8.45 0.06 4Z,7Z,10Z-octadecatrienenitrile 6.459629 7.064694 4Z,7Z,10Z-octadecatrienenitrile INCHIKEY:IZQMXCVZGSWCLH-ORZIMQNZSA-N C 18H 29N 259.2 1.19 0.6 MLS000059188-01!2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide5234-68-4_RT8 7.56269 7.727535 7.610918 7.712683 7.330309 7.648268 7.622063 7.646083 8.003277 7.933142 8.095987 7.993362 7.775126 7.613817 7.443239 7.448508 7.461371 7.640303 7.824047 7.792773 7.730134 6.555377 7.402 MLS000059188-01!2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide5234-68-4_RT8 INCHIKEY:GYSSRZJIHXQEHQ-UHFFFAOYSA-N C 12H 13NO 2S 235.1 23.57 0.14 Niacinamide_RT5 8.005643 8.006654 7.769315 7.612351 7.97951 8.986202 8.628271 8.806244 8.032299 8.909237 8.820788 7.788137 8.132623 7.755017 7.803005 8.192895 8.224939 7.879859 7.940965 8.050967 8.813098 8.175445 8.075419 Niacinamide_RT5 CASNO:98-92-0 C 6H 6N 2O 122 13.89 0 N-Methylcalystegine C1_RT5 8.672332 8.624891 8.763922 8.648935 8.845287 8.81356 8.326761 8.710632 8.706214 8.647941 8.850127 8.859397 8.303847 8.390158 8.475389 N-Methylcalystegine C1_RT5 HMDB:HMDB36394 C 8H 15NO 5 205.1 8.72 0.03 BR-Xanthone B_RT1 6.001881 6.47745 8.017329 6.337652 6.636977 5.691692 BR-Xanthone B_RT1 HMDB:HMDB33326 C 14H 10O 6 274 7.46 0.21 S-(PGA1)-glutathione_RT1 7.391607 8.419229 7.35385 S-(PGA1)-glutathione_RT1 HMDB:HMDB13061 C 30H 49N 3O 10S 643.3 7.66 0.44 3,5,8-Megastigmatrien-7-one_RT1 7.799723 7.742565 7.731704 7.643502 7.396754 7.630287 5.709868 5.538366 5.957386 7.544751 7.351964 7.539894 7.163057 7.141397 7.563529 3,5,8-Megastigmatrien-7-one_RT1 HMDB:HMDB36572 C 13H 18O 190.1 1.44 0 ent-Fisetinidol-(4beta->8)-catechin-(6->4beta)-ent-fisetinidol 7.259653 7.868888 7.881865 7.868524 7.280498 ent-Fisetinidol-(4beta->8)-catechin-(6->4beta)-ent-fisetinidol INCHIKEY:NXSVKTOYEPMJFS-NRGVUCKPSA-N C 45H 38O 17 850.2 11.31 0 18-hydroxy-9S,10R-dihydroxy-stearic acid_RT2 7.728 18-hydroxy-9S,10R-dihydroxy-stearic acid_RT2 INCHIKEY:OISFHODBOQNZAG-SJORKVTESA-N C 18H 36O 5 332.3 2.52 0.34 Phosphatidylinositol lyso 18:1_RT1 6.385067 6.192946 6.435512 6.795972 7.058675 6.013797 7.322623 6.765135 7.86539 7.155479 7.349931 6.115733 6.082045 5.642131 6.444719 6.876885 6.707967 6.421718 6.773104 6.64318 7.22115 6.883021 6.808251 Phosphatidylinositol lyso 18:1_RT1 INCHIKEY:OVHGUPNHWUHPOM-DBFVMBBUSA-N C 27H 51O 12P 598.3 1.45 0.08 S-Acetyldihydrolipoamide_RT6 8.678875 6.832855 8.178325 8.123864 8.412502 8.738715 7.2863 8.074147 7.404198 8.637417 8.112422 7.061355 8.11083 8.655739 8.236918 8.133832 7.789746 8.74776 8.02559 8.528415 8.473133 8.569307 7.139991 6.719065 S-Acetyldihydrolipoamide_RT6 HMDB:HMDB01526 C 10H 19NO 2S 2 249.1 10.38 0.35 Dithiothreitol, mono(carbamidomethyl) 7.390243 7.338873 7.556175 6.499286 7.080814 7.355362 7.154294 7.409814 7.356459 6.950251 6.204747 7.124981 7.584025 7.301909 6.791652 7.204257 7.365826 6.316358 7.552008 7.118098 7.009768 5.88881 Dithiothreitol, mono(carbamidomethyl) INCHIKEY:VEYUHXSRDNWVRL-UHFFFAOYSA-N C 6H 13NO 3S 2 211 11.02 0.01 N-acetyl-LTE4_RT1 7.963517 7.817441 8.480355 7.633429 8.302325 8.816487 8.161332 7.1802 8.843599 9.162501 9.42172 8.968699 8.037382 7.366503 N-acetyl-LTE4_RT1 INCHIKEY:BGGYAYMMFYBWEX-HXDOPMNESA-N C 25H 39NO 6S 481.2 1.45 0.14 Deoxyaconitine 7.245355 6.832756 6.684369 5.680829 7.369414 7.030979 6.96643 7.405309 7.23791 Deoxyaconitine CASNO:3175-95-9 C 34H 47NO 10 629.3 8.27 0.22 2,3-Diketo-L-gulonate_RT2 9.101047 2,3-Diketo-L-gulonate_RT2 HMDB:HMDB06511 C 6H 8O 7 192 6.51 0.34 Humulenol I_RT2 8.793022 Humulenol I_RT2 HMDB:HMDB38211 C 15H 24O 220.2 1.56 0.34 Miglustat 5.156335 6.704087 7.645109 7.304841 7.588813 6.901755 7.432336 Miglustat HMDB:HMDB14563 C 10H 21NO 4 219.1 9.28 0 SQDG 41:3_RT1 6.950307 8.775844 7.400896 8.886968 7.00266 7.080357 7.060102 6.621089 8.566543 7.02934 6.737002 5.38077 SQDG 41:3_RT1 INCHIKEY:GTQDFAXVTPCFQP-MXMCDRAMSA-N C 50H 90O 12S 914.6 1.46 0 2,6-Di-tert-butylphenol_RT6 9.060096 2,6-Di-tert-butylphenol_RT6 CASNO:128-39-2 C 14H 22O 206.2 18.57 0.34 Alkaloid RC_RT1 7.125483 7.314302 7.328787 7.70101 6.362564 7.060534 6.718118 6.803872 6.304199 6.664215 7.864813 7.913423 8.053061 7.674968 7.069015 5.919139 7.070506 7.104459 6.213428 Alkaloid RC_RT1 HMDB:HMDB29361 C 26H 29NO 11 531.2 8.24 0 N-.alpha.-(tert-Butoxycarbonyl)-L-Histidine_RT2 6.833158 6.762335 7.334101 6.669034 7.017921 7.215465 7.592313 7.531254 7.424347 7.319188 7.218065 7.155232 7.425833 7.369916 N-.alpha.-(tert-Butoxycarbonyl)-L-Histidine_RT2 CASNO:17791-52-5 C 11H 17N 3O 4 255.1 2.59 0.02 Riboflavin reduced_RT1 5.982468 7.332799 7.490143 6.959527 6.251956 6.851245 4.959267 6.164835 6.024972 7.350173 6.662096 6.46805 Riboflavin reduced_RT1 HMDB:HMDB01557 C 15H 16N 4O 6 348.1 1.32 0 Elephantorrhizol_RT1 8.110314 8.20134 8.088126 8.517641 8.489565 7.652968 8.016371 8.653317 7.830928 8.301758 7.670133 7.532917 Elephantorrhizol_RT1 INCHIKEY:PONGJRZSHJPTOF-LKFCYVNXSA-N C 15H 14O 8 322.1 8.24 0.21 Thiazafluron_RT2 7.911108 7.886322 7.879349 7.81109 7.819749 7.834249 7.576683 7.443139 7.388335 7.368347 7.315744 7.411021 7.694222 8.148857 7.820009 7.86391 8.006429 8.059129 7.748973 7.667328 7.726424 7.634262 7.690121 7.571261 Thiazafluron_RT2 CASNO:25366-23-8 C 6H 7F 3N 4OS 240 10.6 0 N-acetylleukotriene E4_RT3 6.532675 6.561116 6.730748 6.52561 7.522583 9.377722 8.924348 8.535724 8.285926 6.715126 5.328129 5.680192 7.933886 N-acetylleukotriene E4_RT3 INCHIKEY:BGGYAYMMFYBWEX-PJEAHERNSA-N C 25H 39NO 6S 481.2 7.16 0.48 Myrtillin 7.154469 7.418984 6.398296 7.191586 6.903143 4.952041 6.963686 5.303358 5.710303 Myrtillin INCHIKEY:XENHPQQLDPAYIJ-NLJKCSIRSA-O C 21H 21O 12 465.1 9.35 0.72 Luteolin 7-sulfate_RT1 5.163635 5.96947 5.346704 7.242805 7.6745 7.844522 7.804678 6.607896 7.132139 7.699487 7.508205 6.960978 8.031975 Luteolin 7-sulfate_RT1 HMDB:HMDB38472 C 15H 10O 9S 366 2.57 0 Cyclohexasiloxane, dodecamethyl-_RT6 9.156238 9.076591 9.297302 8.120743 8.135256 8.601787 8.47497 8.529584 9.151833 9.263001 9.112894 8.534624 8.327848 8.240471 8.195172 8.146226 8.06587 8.090568 8.091367 Cyclohexasiloxane, dodecamethyl-_RT6 CASNO:540-97-6 C 12H 36O 6Si 6 444.1 20.27 0.11 3-beta-Cellobiosylglucose_RT7 6.789958 8.597212 3-beta-Cellobiosylglucose_RT7 HMDB:HMDB39708 C 18H 32O 16 504.2 13.3 0.36 MLS001148153-01! 6.601361 7.308619 6.987625 7.569003 7.795315 7.729622 7.824967 6.705764 6.440569 7.606233 6.828627 7.507943 5.940034 MLS001148153-01! INCHIKEY:VJECBOKJABCYMF-UHFFFAOYSA-N C 24H 29N 5O 8S 547.2 10.07 0 (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin)_RT2 7.189635 (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin)_RT2 HMDB:HMDB41431 C 38H 34N 4O 6 642.2 6.38 0.34 MLS001140706-01! 7.398015 7.792731 7.819471 7.557084 8.029604 7.44894 8.346189 8.217129 8.2211 8.057755 8.694512 8.19733 8.257437 7.98655 7.932151 7.849055 7.436868 8.357959 8.582257 8.71707 8.199894 8.701171 8.707462 8.500867 MLS001140706-01! INCHIKEY:QAUFEYITPFCZGA-BVOOQYFDSA-N C 32H 31N 5O 4 549.2 8.49 0.02 Lysine, butyl ester_RT2 5.37915 6.589275 5.917777 7.595363 Lysine, butyl ester_RT2 CASNO:2885-12-3 C 10H 22N 2O 2 202.2 10.96 0.57 1-Propenyl 1-(1-propenylthio)propyl disulfide_RT3 5.080854 8.381875 5.703271 5.422491 6.389161 5.740004 1-Propenyl 1-(1-propenylthio)propyl disulfide_RT3 HMDB:HMDB38967 C 9H 16S 3 220 10.66 0.41 Pongamoside A_RT2 6.464243 7.425068 7.493275 6.621223 6.304563 6.284206 5.626256 7.582428 5.645319 6.205256 5.621807 5.86189 Pongamoside A_RT2 INCHIKEY:DJCDSGSDGQRCIB-DFWZABSKSA-N C 23H 20O 9 440.1 7.3 0.02 Stevioside_RT1 5.940628 8.586627 7.177069 7.689584 6.421889 8.599406 5.414515 4.765261 6.080797 6.716192 6.322579 7.933086 8.04451 7.971628 6.81736 Stevioside_RT1 HMDB:HMDB34945 C 38H 60O 18 804.4 2.17 0.01 Anthenoside A_RT1 7.471565 7.528398 7.474055 7.360518 7.592189 7.547325 7.428084 7.401821 7.48314 7.575501 7.612605 6.697439 7.436444 7.362082 7.356945 7.405111 7.470281 7.60443 7.715248 7.508256 7.354805 7.179869 5.533352 6.457569 Anthenoside A_RT1 INCHIKEY:RNKLRQYEPYNQHD-NSMQWETHSA-N C 38H 65NO 9 679.5 1.24 0.01 PC(12:0/22:1(11Z))_RT2 5.438297 5.384676 5.762777 6.402203 7.244665 7.591426 6.458691 6.222105 6.049904 6.245125 7.398863 PC(12:0/22:1(11Z))_RT2 INCHIKEY:YGJFBNYJQXQTMU-VYOBOKEXSA-N C 42H 82NO 8P 759.6 2.54 0.23 MLS000059188-01!2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide5234-68-4_RT5 6.566398 7.7202 7.438106 6.647856 7.924842 6.757495 6.78549 7.538614 7.366472 7.336362 7.639326 MLS000059188-01!2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide5234-68-4_RT5 INCHIKEY:GYSSRZJIHXQEHQ-UHFFFAOYSA-N C 12H 13NO 2S 235.1 17.89 0.16 Linderic acid_RT6 9.182955 9.316479 9.308533 8.924247 8.932693 9.175247 9.011467 9.206108 8.865206 Linderic acid_RT6 INCHIKEY:GCORITRBZMICMI-CMDGGOBGSA-N C 12H 22O 2 198.2 18.21 0.46 MLS000028844-01! 7.644842 7.657052 7.348913 7.688344 7.708036 7.577529 7.730412 7.486711 7.560838 7.475956 7.907764 7.708394 MLS000028844-01! INCHIKEY:RHAXSHUQNIEUEY-UHFFFAOYSA-N C 11H 14N 4O 2 234.1 9.82 0.02 Delphinidin 3-(2-xylosylgalactoside)-5-(6-acetylglucoside) 6.399763 5.559346 7.413197 6.387235 7.370257 6.958962 6.989677 6.250649 6.321244 7.250864 7.665674 6.694561 6.959994 Delphinidin 3-(2-xylosylgalactoside)-5-(6-acetylglucoside) INCHIKEY:BPKSCEYQFADAOR-SZDJCHFRSA-O C 34H 41O 22 801.2 10.04 0.3 Sakacin P_RT6 10.39034 7.676668 8.450633 8.557367 8.187599 8.261523 Sakacin P_RT6 HMDB:HMDB38239 C 9H 16N 2O 4 216.1 9.13 0.46 Ethidimuron_RT2 7.638603 7.672782 7.852885 7.708279 7.840089 7.708123 6.732138 7.213205 7.289927 7.876984 6.953712 7.612294 Ethidimuron_RT2 CASNO:30043-49-3 C 7H 12N 4O 3S 2 264 9.5 0 Laricitrin 3,7,5'-triglucoside 7.387156 7.573368 7.624112 7.007143 7.31579 7.098556 7.071502 6.735891 7.521855 7.345209 7.146855 Laricitrin 3,7,5'-triglucoside INCHIKEY:POYUZVAGWZVXKD-XXVDNWQUSA-N C 34H 42O 23 818.2 9.69 0 4-methyl-tridecanoic acid_RT7 9.073139 8.640604 4-methyl-tridecanoic acid_RT7 INCHIKEY:IDXDUHBRWOLZLO-UHFFFAOYSA-N C 14H 28O 2 228.2 18.97 0.47 Maltulose_RT14 7.924653 Maltulose_RT14 CASNO:17606-72-3 C 12H 22O 11 342.1 20.53 0.34 3-Demethylsimmondsin 2'-(Z)-ferulate 7.666744 7.428888 7.395336 7.441347 7.325667 7.944474 7.556416 7.207642 6.890262 7.008667 6.960029 7.251776 6.878927 6.257691 7.059592 7.368941 7.38775 7.674454 6.923046 7.354123 7.680808 7.672362 7.726093 3-Demethylsimmondsin 2'-(Z)-ferulate HMDB:HMDB34774 C 25H 31NO 12 537.2 10.68 0.1 9,12-dioxo-dodecanoic acid_RT1 7.839415 7.340116 7.688387 7.419304 7.522997 8.033871 7.204809 6.915571 7.496288 7.460624 7.269978 7.972936 7.419954 7.957811 7.348802 7.432518 7.95714 7.993207 7.639361 7.386161 7.430636 7.530158 7.434768 7.291626 9,12-dioxo-dodecanoic acid_RT1 INCHIKEY:DRCRMCBLQUKXIB-UHFFFAOYSA-N C 12H 20O 4 228.1 1.43 0.44 PIP(18:1(9Z)/16:0)_RT3 7.234923 7.330687 7.109649 7.215933 6.80525 7.024971 7.627442 6.498295 8.014437 7.352324 7.701432 7.563751 7.445031 7.712085 6.689787 7.252923 7.076295 7.571654 7.78596 7.77712 6.80758 6.634809 7.076597 PIP(18:1(9Z)/16:0)_RT3 HMDB:HMDB09970 C 43H 82O 16P 2 916.5 7.29 0.51 8-p-Hydroxybenzylquercetin_RT1 7.702691 7.754782 7.519359 8-p-Hydroxybenzylquercetin_RT1 INCHIKEY:WSVMVVOOYCCXOK-UHFFFAOYSA-N C 22H 16O 8 408.1 9.35 0.02 Cyanidin 3-sambubioside_RT3 8.05878 8.102396 8.193601 7.508413 7.657074 7.148674 5.785074 Cyanidin 3-sambubioside_RT3 HMDB:HMDB37976 C 26H 29O 15 581.2 10.76 0.15 3-cis-Hydroxyglipizide_RT3 8.630216 3-cis-Hydroxyglipizide_RT3 HMDB:HMDB60934 C 21H 27N 5O 5S 461.2 11.63 0.85 2'',6''-Di-O-acetylononin_RT3 7.302826 2'',6''-Di-O-acetylononin_RT3 HMDB:HMDB39925 C 26H 26O 11 514.1 3.11 0.34 4-amino-5-hydroxymethyl-2-methylpyrimidine_RT7 8.204285 8.506855 4-amino-5-hydroxymethyl-2-methylpyrimidine_RT7 INCHIKEY:VUTBELPREDJDDH-UHFFFAOYSA-N C 6H 9N 3O 139.1 11.61 0.84 Asn-Cys_RT2 7.589022 Asn-Cys_RT2 INCHIKEY:TWXZVVXRRRRSLT-UHFFFAOYSA-N C 7H 13N 3O 4S 235.1 17.25 0.34 beta-oxycodol_RT2 7.667311 7.63179 7.446016 8.091703 7.590951 7.717556 7.575819 6.829569 7.659581 7.525692 6.364082 6.444053 7.053652 7.843712 7.597524 7.93389 8.141648 8.363068 8.177014 7.657793 7.657542 7.745698 7.461874 7.178249 beta-oxycodol_RT2 HMDB:HMDB61078 C 18H 23NO 4 317.2 9.4 0.01 Herbacetin 4'-glucoside_RT1 7.120343 7.015961 5.159915 5.707008 6.652432 10.52353 6.175806 Herbacetin 4'-glucoside_RT1 INCHIKEY:MPBYBTFFRCDJQT-POVSTBAZSA-N C 21H 20O 12 464.1 8.14 0.34 2-O-(beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl) 2S-hydroxynonanoic acid_RT1 7.083976 7.483065 7.001349 6.188652 6.465189 5.8846 2-O-(beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl) 2S-hydroxynonanoic acid_RT1 INCHIKEY:MMMJHIANFCEHGC-VKIHGLMJSA-N C 21H 38O 13 498.2 8.08 0.1 PE(18:2(9Z,12Z)/0:0)_RT2 7.982024 8.215524 7.653126 7.593136 7.811242 7.959453 7.545718 PE(18:2(9Z,12Z)/0:0)_RT2 INCHIKEY:DBHKHNGBVGWQJE-USWSLJGRSA-N C 23H 44NO 7P 477.3 2.61 0.16 1,2-Diacetylhydrazine_RT2 8.076046 5.046436 6.359248 6.235435 7.154373 8.128616 4.948598 5.752384 6.142942 5.962335 5.9103 6.016806 1,2-Diacetylhydrazine_RT2 CASNO:3148-73-0 C 4H 8N 2O 2 116.1 22.12 0.96 (S)-Isowillardiine_RT2 7.932342 (S)-Isowillardiine_RT2 HMDB:HMDB30376 C 7H 9N 3O 4 199.1 12.48 0.34 Phosphoramidon_RT2 6.91326 6.808813 7.145142 7.360228 6.985462 6.568217 7.007338 6.690248 5.964795 6.256709 6.373547 Phosphoramidon_RT2 CASNO:36357-77-4 C 23H 34N 3O 10P 543.2 8.98 0.01 1-Heneicosanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-myo-inositol) 7.68066 7.55105 7.875373 6.999001 7.777191 7.97636 7.371242 7.956816 7.893003 7.624336 5.899385 1-Heneicosanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-myo-inositol) CASNO:1246429-78-6 C 52H 89O 13P 952.6 9.03 0.03 Nitisinone_RT3 6.529533 6.949936 6.610044 7.440543 7.451335 6.409228 7.323831 7.292651 6.750931 7.209313 Nitisinone_RT3 HMDB:HMDB14492 C 14H 10F 3NO 5 329.1 9.4 0.04 .alpha.-L-Glu-L-Asp_RT3 7.626734 7.742857 7.819578 7.017328 7.631744 7.379728 7.869846 7.051181 8.131706 7.866455 6.965497 7.772809 8.138963 8.552502 8.316787 7.488522 7.98459 .alpha.-L-Glu-L-Asp_RT3 CASNO:3918-84-1 C 9H 14N 2O 7 262.1 10.19 0.58 (S)-5'-Deoxy-5'-(methylsulfinyl)adenosine 7.512578 7.714311 7.93976 7.438176 8.046175 7.838584 7.182453 6.749689 7.574633 7.260443 6.631514 8.060071 7.718536 7.643321 8.06998 7.68829 7.490366 7.443488 7.029537 7.169423 7.586769 7.426345 6.947115 (S)-5'-Deoxy-5'-(methylsulfinyl)adenosine HMDB:HMDB33662 C 11H 15N 5O 4S 313.1 7.46 0.02 Scutellarein 6,4'-dimethyl ether 7-(6''-acetylglucoside)_RT2 7.19093 7.750813 Scutellarein 6,4'-dimethyl ether 7-(6''-acetylglucoside)_RT2 INCHIKEY:FHBWUJAADRENKL-YYBMTHDGSA-N C 25H 26O 12 518.1 7.69 0.59 Epigallocatechin 3-O-(3-O-methylgallate)_RT3 8.494606 7.302749 7.296433 7.476719 7.611256 Epigallocatechin 3-O-(3-O-methylgallate)_RT3 INCHIKEY:WVRDOLPMKOCJRJ-DENIHFKCSA-N C 23H 20O 11 472.1 9.13 0.22 OROTATE_RT2 6.431114 8.091644 6.940728 OROTATE_RT2 INCHIKEY:PXQPEWDEAKTCGB-UHFFFAOYSA-N C 5H 4N 2O 4 156 9.04 0.03 Silidianin_RT2 7.63444 7.794733 7.719732 8.026923 8.430014 8.448715 8.404329 7.782161 8.343897 8.318932 8.5092 8.208138 8.153779 Silidianin_RT2 HMDB:HMDB30584 C 25H 24O 10 484.1 7.32 0.95 2,5-didehydro-D-gluconic acid_RT1 7.454568 6.33272 7.15026 6.99429 7.121368 6.027256 2,5-didehydro-D-gluconic acid_RT1 INCHIKEY:RXMWXENJQAINCC-DMTCNVIQSA-N C 6H 8O 7 192 2.65 0 Isoacolamone_RT10 7.629174 Isoacolamone_RT10 HMDB:HMDB35720 C 15H 24O 220.2 11.32 0.34 Vitexin 7-O-sulfate_RT11 7.918923 8.145157 8.429127 7.613923 7.94428 7.885372 8.186992 8.324793 7.412915 8.269622 Vitexin 7-O-sulfate_RT11 INCHIKEY:MXMSFDUOWABTRB-SZSUEBNWSA-N C 21H 20O 13S 512.1 10.33 0.08 Rhamnocitrin 3-O-sulfate_RT4 7.656936 Rhamnocitrin 3-O-sulfate_RT4 INCHIKEY:SUOFUBGWTRZSQA-UHFFFAOYSA-N C 16H 12O 9S 380 14.66 0.34 (-)-1-Methylpropyl 1-propenyl disulfide_RT12 9.968631 9.344954 10.10235 9.180502 9.10578 8.742608 10.09044 9.830703 8.930606 10.14897 9.979197 8.665923 8.814524 9.169849 (-)-1-Methylpropyl 1-propenyl disulfide_RT12 HMDB:HMDB34426 C 7H 14S 2 162.1 9.05 0.06 Avenanthramide C 7.460798 7.731371 7.377574 7.380093 8.175055 8.418065 7.870686 7.5781 8.094665 8.076937 7.494062 8.385992 8.185969 5.50189 Avenanthramide C HMDB:HMDB38576 C 16H 13NO 6 315.1 9.16 0.01 NCGC00169848-02!3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one_RT1 7.822348 NCGC00169848-02!3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one_RT1 INCHIKEY:WRXVPTMENPZUIZ-UHFFFAOYSA-N C 33H 40O 19 740.2 8.93 0.85 14-fluoro-myristic acid_RT1 8.241782 8.33787 8.723773 7.729198 8.163164 7.90208 8.123946 14-fluoro-myristic acid_RT1 INCHIKEY:MFWHHTJGSBBVFN-UHFFFAOYSA-N C 14H 27FO 2 246.2 16.63 0.02 Arg-Val 8.270094 8.186689 8.047868 8.288034 8.252335 8.306647 7.658123 7.371531 7.846349 7.806379 7.46511 7.163609 8.036082 8.333277 8.064594 8.370232 8.488366 8.426371 8.156585 8.038344 7.925231 7.822104 7.544159 7.571919 Arg-Val INCHIKEY:DAQIJMOLTMGJLO-UHFFFAOYSA-N C 11H 23N 5O 3 273.2 9.59 0 3,5-Di-O-galloyl-1,4-galactarolactone 7.263764 7.152396 7.292283 7.392905 6.848399 7.350624 7.561045 7.698231 6.68895 6.766452 7.098238 6.981123 7.524195 7.280941 7.160953 6.002093 6.789993 7.464408 6.224702 7.590495 3,5-Di-O-galloyl-1,4-galactarolactone HMDB:HMDB37204 C 20H 16O 15 496 10.73 0.01 Pongamoside A_RT1 5.796854 5.330303 6.373807 7.573966 7.343265 7.575254 7.194332 6.661973 5.90744 6.194571 7.073521 6.756433 6.857953 Pongamoside A_RT1 INCHIKEY:DJCDSGSDGQRCIB-DFWZABSKSA-N C 23H 20O 9 440.1 2.12 0 Puerarin_RT1 7.15478 7.237767 7.378858 7.220022 7.075092 5.365687 6.682516 7.56997 7.290771 7.197653 7.194441 Puerarin_RT1 INCHIKEY:HKEAFJYKMMKDOR-SZSUEBNWSA-N C 21H 20O 9 416.1 8.6 0.03 12-oxo-13-hydroxy-9-octadecenoic acid_RT2 6.769672 6.830887 7.262172 6.417354 6.97322 6.91671 6.542669 7.256301 6.453245 7.554018 7.102637 7.551061 7.245998 7.11722 6.785175 6.376428 6.637314 7.099261 6.814397 6.716646 12-oxo-13-hydroxy-9-octadecenoic acid_RT2 INCHIKEY:FRHVCDKYCGTKJM-DHZHZOJOSA-N C 18H 32O 4 312.2 2.54 0.34 Cluster of (R)C(R)S-S-Propylcysteine sulfoxide 8.215993 8.811618 9.941562 8.416791 8.392579 7.671916 7.696582 7.717343 7.711133 7.071764 7.702631 8.844509 8.525267 8.529352 8.213845 7.938478 7.83081 6.617105 8.506379 7.3883 7.598872 7.650292 Cluster of (R)C(R)S-S-Propylcysteine sulfoxide HMDB:HMDB29442 C 6H 13NO 3S 179.1 9.13 0.13 (R)C(R)S-S-Propylcysteine sulfoxide 5.922246 8.702722 8.400711 7.384398 7.537063 5.621111 6.154518 8.828856 8.435634 8.455917 5.83357 6.617105 7.569464 5.819484 (R)C(R)S-S-Propylcysteine sulfoxide HMDB:HMDB29442 C 6H 13NO 3S 179.1 9.13 0.04 3-Succinoylpyridine_RT1 8.213779 8.157534 9.928877 8.416791 8.392579 7.671916 7.696582 7.71385 7.711133 7.071764 7.702631 8.844509 7.795902 7.721273 8.213845 7.938478 7.83081 6.617105 8.506379 7.3883 7.598872 7.650292 3-Succinoylpyridine_RT1 HMDB:HMDB00992 C 9H 9NO 3 179.1 9.11 0.21 MLS001077290-01!_RT2 7.855024 7.95935 8.219657 MLS001077290-01!_RT2 INCHIKEY:VEYWWAGBHABATA-UHFFFAOYSA-N C 16H 21Cl 2N 3 325.1 10.55 0.5 3,5-Dihydroxybenzoic acid_RT2 6.121283 6.786071 6.343018 6.49466 6.206259 6.900039 6.888799 7.056815 5.602951 5.994157 7.058859 7.569028 7.129334 6.565593 7.162345 7.438508 6.991284 8.209044 6.899063 6.603811 6.171447 5.795427 3,5-Dihydroxybenzoic acid_RT2 HMDB:HMDB13677 C 7H 6O 4 154 1.44 0.01 Glycerophospho-N-oleoyl ethanolamine_RT1 6.737409 6.918968 6.165261 6.828598 7.175247 7.390135 6.978928 6.460814 7.605971 6.839988 6.885239 6.247982 7.086072 6.773164 6.402211 7.013503 8.516553 7.317654 6.432357 6.852917 7.031312 7.307088 6.877772 Glycerophospho-N-oleoyl ethanolamine_RT1 CASNO:201738-24-1 C 23H 46NO 7P 479.3 1.44 0.86 Syndesine 7.315534 7.893548 6.287157 7.893363 5.77249 6.359277 6.197412 6.411127 5.688728 5.579237 6.345253 6.971169 6.326866 6.938658 7.289037 7.108264 7.187672 7.116701 7.218177 7.202484 7.096978 Syndesine HMDB:HMDB39161 C 12H 23N 3O 6 305.2 8.36 0.06 Alpha-Trisaccharide_RT4 7.38069 8.765671 Alpha-Trisaccharide_RT4 HMDB:HMDB06595 C 20H 37NO 14 515.2 9.38 0.36 4-Methoxyphenylacetic acid_RT6 7.86074 8.034986 8.206954 8.109436 8.072473 8.055454 7.655574 7.759179 7.715519 7.963309 7.958684 7.910966 7.976562 7.695617 8.031435 7.659432 7.610661 8.017663 7.747146 7.473184 7.760595 4-Methoxyphenylacetic acid_RT6 CASNO:104-01-8 C 9H 10O 3 166.1 8.29 0.01 8-iso-15-keto-PGE2 7.096739 6.523347 7.645826 6.717339 6.96923 6.200202 5.611924 6.926085 7.561782 6.947191 7.106362 7.330249 7.480549 6.044791 7.652631 6.256635 6.543139 8-iso-15-keto-PGE2 HMDB:HMDB02341 C 20H 30O 5 350.2 1.45 0.05 beta-(2-Methoxyphenoxy)-lactic acid_RT7 6.164773 7.46965 8.303832 8.787563 7.367269 8.418768 8.946836 8.175655 6.617293 8.289106 5.786484 6.877808 6.005347 7.395509 7.991789 7.880042 8.436175 8.591931 8.827443 beta-(2-Methoxyphenoxy)-lactic acid_RT7 HMDB:HMDB60557 C 10H 12O 5 212.1 15.17 0 Picrotoxin 7.361542 7.27074 7.373427 7.282779 7.084819 7.495197 7.254427 7.283717 7.199749 7.26667 7.508063 7.415892 6.361652 6.710555 Picrotoxin HMDB:HMDB14609 C 30H 34O 13 602.2 8.44 0.56 Triethyl citrate 7.594025 7.481276 7.631671 7.46377 7.82864 7.266585 7.40181 7.761379 7.565969 7.938815 8.408344 7.576084 7.842561 7.64437 7.212246 7.350445 8.062755 7.971123 7.816998 7.927294 7.951564 8.021231 Triethyl citrate CASNO:77-93-0 C 12H 20O 7 276.1 9.96 0.12 PI(O-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 7.700062 PI(O-20:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) INCHIKEY:ZJRBDDRMYYFNPS-YVLPQMEISA-N C 51H 89O 12P 924.6 0.64 0.34 Ustiloxin B_RT2 5.002087 7.055505 6.713377 7.216115 8.198052 7.238214 7.451258 7.519948 6.73142 Ustiloxin B_RT2 HMDB:HMDB41373 C 26H 39N 5O 12S 645.2 3.63 0.16 Ficinin_RT3 6.488029 7.343273 9.256739 9.285837 9.237909 6.307756 8.318619 8.790798 5.981325 9.046844 8.92303 5.874389 Ficinin_RT3 INCHIKEY:HWVHWRJPBZQEMD-UHFFFAOYSA-N C 19H 14O 6 338.1 9.54 0.26 3-O-alpha-L-Arabinopyranosyl-L-arabinose_RT2 7.079517 7.021805 6.738176 8.646307 7.211526 8.429794 6.224914 5.520934 8.467196 6.686338 5.883014 3-O-alpha-L-Arabinopyranosyl-L-arabinose_RT2 HMDB:HMDB38855 C 10H 18O 9 282.1 10.57 0 Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy)[2,2'-bipyrimidin]-4-yl]-_RT2 7.466327 8.223123 8.022116 7.392284 7.767342 8.003847 7.360673 7.532758 7.413937 7.611285 7.683512 Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy)[2,2'-bipyrimidin]-4-yl]-_RT2 CASNO:253688-61-8 C 26H 27N 5O 6S 537.2 10.67 0.03 Cluster of Dimethyl diethylmalonate_RT3 7.128033 7.287654 7.444899 7.406818 7.571155 7.373124 7.671467 7.487465 6.039698 7.604266 8.096437 7.851296 7.578052 8.47817 7.681866 7.944103 7.914941 7.543974 7.644662 Cluster of Dimethyl diethylmalonate_RT3 CASNO:27132-23-6 C 9H 16O 4 188.1 9.34 0.09 Dimethyl diethylmalonate_RT3 7.128033 7.287654 7.444899 7.406818 7.571155 7.373124 7.671467 7.487465 6.039698 7.604266 8.096437 7.851296 7.578052 8.47817 7.681866 7.944103 7.914941 7.543974 7.644662 Dimethyl diethylmalonate_RT3 CASNO:27132-23-6 C 9H 16O 4 188.1 9.34 0.09 cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate_RT2 7.128033 7.282153 7.444899 7.406818 7.561228 7.373124 7.671467 7.487465 7.598906 8.092933 7.824006 7.567429 8.42338 7.671275 7.937681 7.90988 7.543974 7.644662 cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate_RT2 HMDB:HMDB32200 C 9H 16O 4 188.1 9.36 0.08 Quercetin 3-(2'''-galloylglucosyl)-(1->2)-alpha-L-arabinofuranoside_RT3 8.286024 8.472509 7.860872 8.591439 8.50553 7.936607 7.255867 7.770164 7.522216 8.275986 7.479989 7.760322 Quercetin 3-(2'''-galloylglucosyl)-(1->2)-alpha-L-arabinofuranoside_RT3 INCHIKEY:JPICQHQVPWZCIW-ZNFLAGFDSA-N C 33H 32O 20 748.1 9.45 0 Acipimox_RT2 7.978204 7.69143 8.498652 7.877735 8.381971 8.716862 8.771187 8.798351 8.882668 9.106438 8.323498 8.575489 8.567714 8.50962 8.595319 8.802023 9.100243 8.668125 8.897902 8.807949 9.025329 8.775389 8.887101 Acipimox_RT2 CASNO:51037-30-0 C 6H 6N 2O 3 154 10.14 0 6'-Apiosyllotaustralin_RT2 8.463093 6'-Apiosyllotaustralin_RT2 HMDB:HMDB34207 C 16H 27NO 10 393.2 8.76 0.34 15-Keto-17-phenyl trinor prostaglandin F2.alpha. 7.896638 6.280148 6.871226 6.820617 7.715017 7.876751 7.027563 6.111321 15-Keto-17-phenyl trinor prostaglandin F2.alpha. CASNO:949564-89-0 C 23H 30O 5 386.2 0.83 0.52 PyroGlu-Ile_RT1 8.176847 6.348939 8.231934 8.473856 6.540145 6.289136 7.057683 6.39357 6.138632 5.739439 6.829919 6.832834 6.021921 7.603678 8.350095 7.667091 6.488797 6.164114 6.886014 6.742501 6.863203 6.405561 PyroGlu-Ile_RT1 INCHIKEY:MKCVLTRITQNGQI-UHFFFAOYSA-N C 11H 18N 2O 4 242.1 1.44 0.6 Amurensin 7.758201 7.666907 7.851164 7.415038 7.930323 7.596887 7.933734 8.237404 7.822953 6.992124 6.655375 7.608905 7.716887 8.309505 8.583427 7.965013 7.821035 7.634718 7.886827 Amurensin INCHIKEY:UNHHWEHQUUGKEE-QFMYSUFCSA-N C 26H 30O 12 534.2 9.46 0.93 (3'-sulfo)Galbeta-Cer(d18:1/18:0) 7.045465 7.162014 7.499248 6.895725 6.83475 5.911668 7.775837 7.386167 7.637725 6.210993 5.330364 6.291797 6.180234 (3'-sulfo)Galbeta-Cer(d18:1/18:0) INCHIKEY:GQQZXRPXBDJABR-XMDONHODSA-N C 42H 81NO 11S 807.6 1.46 0 6-Hydroxymelatonin glucuronide_RT2 7.895817 8.094753 7.544537 7.957164 7.717987 7.455592 7.755363 7.524807 8.038651 6-Hydroxymelatonin glucuronide_RT2 HMDB:HMDB60786 C 19H 24N 2O 9 424.1 2.47 0.21 Pseudohypericin_RT2 7.8092 7.323731 Pseudohypericin_RT2 INCHIKEY:YXBUQQDFTYOHQI-UHFFFAOYSA-N C 30H 16O 9 520.1 8.51 0.03 Etaspirene_RT7 9.104299 Etaspirene_RT7 HMDB:HMDB36023 C 14H 22O 206.2 19.09 0.34 Sulfoglycolithocholic acid_RT3 8.567087 8.40597 8.653077 8.368422 8.403234 8.560099 8.664016 8.658804 8.372033 8.521445 Sulfoglycolithocholic acid_RT3 INCHIKEY:FHXBAFXQVZOILS-OETIFKLTSA-N C 26H 43NO 7S 513.3 3.99 0.22 Gemichalcone B_RT3 7.561522 9.857466 8.264132 7.726403 8.639485 10.01447 8.693418 8.40309 9.054735 8.570873 8.927741 8.06401 7.888907 9.510033 8.336448 8.795794 9.630615 8.763281 9.479678 8.846854 8.917943 8.768408 Gemichalcone B_RT3 INCHIKEY:YKTQNXNBVRMYNF-VFZUQKNSSA-N C 29H 26O 7 486.2 9.85 1 PE(16:0/0:0)_RT1 8.546947 5.946074 8.565311 8.887755 8.519976 8.412419 8.886506 8.411312 8.755828 8.194397 8.499811 5.674214 8.61754 9.035427 8.845393 9.157578 PE(16:0/0:0)_RT1 INCHIKEY:YVYMBNSKXOXSKW-HXUWFJFHSA-N C 21H 44NO 7P 453.3 2.02 0.75 Licoagrocarpin_RT1 7.692456 7.138346 7.069714 6.899727 5.899415 8.116315 6.086361 6.110952 Licoagrocarpin_RT1 HMDB:HMDB32665 C 21H 22O 4 338.2 9.89 0.19 N-(1-Deoxy-1-fructosyl)valine_RT2 6.839418 5.348487 8.791699 6.391739 7.998985 7.061573 6.288164 7.903295 6.498227 8.890231 9.030309 8.930244 8.370687 9.201102 5.528963 N-(1-Deoxy-1-fructosyl)valine_RT2 HMDB:HMDB37844 C 11H 21NO 7 279.1 11.81 0.49 Dimethyl adipate_RT8 8.48559 8.454434 8.059276 8.145551 8.051419 7.838873 7.893632 8.033323 8.024256 7.663536 7.919178 8.203526 8.460608 7.949582 8.493878 8.117502 7.922565 8.252623 7.776637 7.997978 Dimethyl adipate_RT8 HMDB:HMDB41606 C 8H 14O 4 174.1 9.15 0.33 Cyclohexasiloxane, dodecamethyl-_RT1 8.606918 8.309009 8.672121 8.20882 8.375535 8.810065 8.788116 8.490533 8.604993 8.254558 8.346762 8.510038 8.515288 8.497674 8.737713 7.683373 8.615932 Cyclohexasiloxane, dodecamethyl-_RT1 CASNO:540-97-6 C 12H 36O 6Si 6 444.1 8.84 0.07 Prupaside 7.026169 7.264388 7.08813 7.107115 7.475039 7.39099 7.116889 7.236578 7.063668 7.940489 Prupaside HMDB:HMDB38951 C 27H 36O 12 552.2 7.95 0.81 Crosatoside B 8.817435 7.302279 7.505288 8.889216 9.247477 7.893801 Crosatoside B HMDB:HMDB39253 C 20H 30O 11 446.2 10.05 0.37 4-Mercaptobutyl glucosinolate_RT2 7.905654 4-Mercaptobutyl glucosinolate_RT2 HMDB:HMDB39895 C 11H 21NO 9S 3 407 10.61 0.34 PE(20:3(5Z,8Z,11Z)/20:3(8Z,11Z,14Z))_RT1 9.195757 9.136411 9.447035 9.003527 8.967978 8.79718 8.295223 8.440928 7.872626 8.450109 8.285379 8.013601 9.602156 9.447815 9.524703 8.66898 8.645175 8.817416 8.413792 8.462673 8.121234 7.215696 7.275174 7.16468 PE(20:3(5Z,8Z,11Z)/20:3(8Z,11Z,14Z))_RT1 HMDB:HMDB09332 C 45H 78NO 8P 791.5 1.41 0 Pyriminobac-methyl_RT2 9.007777 9.108922 8.121041 7.632583 7.542504 7.351541 9.174939 8.459446 8.263475 8.050511 5.958997 Pyriminobac-methyl_RT2 HMDB:HMDB40546 C 17H 19N 3O 6 361.1 9.65 0.77 Pyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine_RT3 8.648724 8.702345 8.513025 8.257904 8.576919 Pyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine_RT3 HMDB:HMDB32499 C 8H 15NS 2 189.1 1.5 0.09 Isolimocitrol 3-glucoside_RT1 6.42868 8.101159 8.549715 6.988999 8.16291 6.735271 8.077071 6.808428 8.415911 6.571455 8.082266 5.795897 6.690129 Isolimocitrol 3-glucoside_RT1 HMDB:HMDB38757 C 24H 26O 14 538.1 2.55 0 Phe-Gln-Lys_RT1 8.685898 8.71611 8.906178 8.642972 8.313637 8.66783 6.153806 5.554385 6.1468 5.873645 6.178802 7.426327 8.030081 8.155334 6.779054 6.472092 7.312265 6.254665 6.011056 6.057673 Phe-Gln-Lys_RT1 INCHIKEY:WYPVCIACUMJRIB-UHFFFAOYSA-N C 20H 31N 5O 5 421.2 1.44 0 D-Glycero-D-manno-heptose 6.199281 6.757396 6.617936 7.114457 6.87772 6.367573 5.121161 5.594089 6.793881 D-Glycero-D-manno-heptose INCHIKEY:ZHGWJVDOBIMEHL-UHFFFAOYSA-N C 21H 42O 21 630.2 8.52 0 4-Phosphopantothenoylcysteine 7.578294 7.807236 7.530797 7.300749 7.876655 7.393415 6.576177 6.871719 7.218839 7.19295 6.931237 6.000483 7.196432 7.281476 7.136434 7.523353 7.046066 7.562097 7.377937 7.478159 7.2175 6.884386 7.052774 4-Phosphopantothenoylcysteine HMDB:HMDB01117 C 12H 23N 2O 9PS 402.1 10.01 0.26 4-deoxypyridoxine_RT2 7.667638 8.196873 8.140962 7.566847 8.034172 7.609719 7.456331 7.663518 6.07055 7.253119 7.688255 8.226292 7.746164 8.078851 8.03079 7.544712 8.05998 7.717634 7.62375 7.566562 7.401953 7.700605 4-deoxypyridoxine_RT2 INCHIKEY:KKOWAYISKWGDBG-UHFFFAOYSA-N C 8H 11NO 2 153.1 2.48 0.11 1-(1-Propenylthio)propyl propyl disulfide_RT5 7.921065 8.338984 1-(1-Propenylthio)propyl propyl disulfide_RT5 HMDB:HMDB33041 C 9H 18S 3 222.1 19.26 0.4 Melatonin radical_RT1 7.647082 8.190687 7.603797 7.719817 7.510229 8.581505 7.693331 7.69114 7.815155 7.903386 7.44289 7.98602 Melatonin radical_RT1 HMDB:HMDB60070 C 13H 17N 2O 3 249.1 8.48 0.59 Santene_RT3 8.538527 8.519184 8.583254 8.747478 8.61819 8.388638 8.339581 8.63686 8.587108 8.611958 8.566125 8.621725 8.626372 8.606189 8.085021 8.291062 8.30878 8.482903 8.429848 8.263407 8.206894 7.995946 8.18313 Santene_RT3 HMDB:HMDB38140 C 9H 14 122.1 19.55 0.12 Anthenoside A_RT2 7.062991 6.763884 5.856067 7.117056 7.102654 6.830532 7.396523 7.432472 7.431112 7.336352 7.375123 7.259584 7.079455 7.143824 7.201611 7.239427 7.004263 7.179889 7.499015 7.112549 7.405418 6.817271 7.237162 7.353224 Anthenoside A_RT2 INCHIKEY:RNKLRQYEPYNQHD-NSMQWETHSA-N C 38H 65NO 9 679.5 21.4 0.02 3-Deoxy-D-arabinitol_RT5 7.380919 8.086315 8.212871 8.483158 7.663596 7.692029 7.891684 7.631753 8.54242 8.349678 8.236886 3-Deoxy-D-arabinitol_RT5 HMDB:HMDB31201 C 5H 12O 4 136.1 9.24 0.48 6-Methyltetrahydropterin 8.334733 8.40735 7.908727 8.018312 8.393559 8.17999 8.18669 7.427661 8.126589 7.518432 6.624309 7.662801 7.900081 7.724447 7.702798 8.149693 8.047842 7.920033 7.889505 7.254962 7.192341 7.421498 7.397108 7.181119 6-Methyltetrahydropterin HMDB:HMDB02249 C 7H 11N 5O 181.1 8.18 0.02 7beta-Hydroxy-12-oxo-5alpha-cholan-24-oic Acid_RT10 8.27701 7beta-Hydroxy-12-oxo-5alpha-cholan-24-oic Acid_RT10 INCHIKEY:DXDVRSMVCCEPOO-PDYFDKKTSA-N C 24H 38O 4 390.3 28.59 0.34 Asticolorin B 7.259593 7.166466 7.011656 7.375427 7.577475 7.245073 7.04233 7.077999 7.186317 7.290302 6.99454 7.346272 7.028177 7.000943 6.310881 7.908339 7.2988 7.536476 7.325978 7.260131 7.608148 7.446114 Asticolorin B HMDB:HMDB30134 C 33H 28O 7 536.2 7.95 0.82 Niacinamide_RT2 5.654029 6.260094 8.023723 7.469923 7.899177 8.308932 8.378304 7.633986 8.182976 8.05997 8.063277 8.042959 6.372611 6.057768 5.718096 7.496115 8.188063 7.795199 8.45055 8.182342 8.189549 Niacinamide_RT2 CASNO:98-92-0 C 6H 6N 2O 122 2.44 0.09 b-D-Glucuronopyranosyl-(1->3)-a-D-galacturonopyranosyl-(1->2)-L-rhamnose_RT4 6.176296 8.351663 9.332539 7.093091 6.258219 6.50858 7.035193 5.341981 6.573029 b-D-Glucuronopyranosyl-(1->3)-a-D-galacturonopyranosyl-(1->2)-L-rhamnose_RT4 HMDB:HMDB39728 C 18H 28O 17 516.1 10.1 0.08 Benzothiazole_RT1 8.256061 8.274593 7.550581 8.31312 7.724512 7.330215 Benzothiazole_RT1 HMDB:HMDB32930 C 7H 5NS 135 1.55 0.16 3-Hydroxysebacic acid_RT2 6.393995 6.007503 7.365397 6.488854 6.748457 5.959628 7.026013 7.196134 7.28331 7.133802 7.309613 6.941397 7.330988 7.351454 6.559613 3-Hydroxysebacic acid_RT2 HMDB:HMDB00350 C 10H 18O 5 218.1 9.28 0.1 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin_RT6 8.573277 8.537085 8.561092 7.891595 8.460368 8.689146 8.846351 8.86244 8.87423 8.575618 8.671744 8.747488 8.759176 8.698071 8.691593 8.514774 8.625891 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin_RT6 HMDB:HMDB39773 C 29H 44O 11 568.3 22.16 0.6 Dihydroergotoxine 8.454745 8.530337 8.51648 8.514111 7.941242 8.178989 8.851581 8.476493 9.008201 7.835604 8.185197 7.9174 9.178652 8.772093 8.83472 7.857326 7.044614 7.741042 8.103718 8.244232 8.054706 7.509297 7.650199 7.181994 Dihydroergotoxine HMDB:HMDB15404 C 34H 41N 5O 8S 679.3 10.39 0 Ethyl vanillate_RT4 8.60099 8.64608 8.196331 8.558666 8.608318 8.568451 8.226907 8.516143 8.647375 7.933769 8.60663 Ethyl vanillate_RT4 CASNO:617-05-0 C 10H 12O 4 196.1 8.47 0.29 Casuarine 6-alpha-D-glucoside 8.149266 8.497841 7.839356 8.644456 8.443368 8.428278 9.105855 7.844912 8.034577 8.013587 7.76383 8.522616 7.5425 7.672784 8.000953 9.205264 7.613741 7.437753 Casuarine 6-alpha-D-glucoside HMDB:HMDB31999 C 14H 25NO 10 367.1 9.04 0.15 desbutyl-lumefantrine_RT2 6.706219 6.883362 6.691037 7.619174 7.164996 7.655701 6.438205 8.046314 7.976696 7.385097 6.838436 7.50717 7.56337 7.05821 7.599388 6.483144 7.034983 6.596533 8.570728 desbutyl-lumefantrine_RT2 HMDB:HMDB61083 C 26H 24Cl 3NO 471.1 9.87 0 S-(Allylthio)-L-cysteine_RT2 7.000341 7.019235 7.064742 6.89256 7.910704 7.103032 9.213442 S-(Allylthio)-L-cysteine_RT2 HMDB:HMDB38669 C 6H 11NO 2S 2 193 12.53 0.33 Cluster of Phenylalanyl-Hydroxyproline_RT3 8.810573 8.087383 8.256775 8.09779 8.130993 8.355576 7.736085 7.439334 7.58158 7.576691 7.778817 8.022992 8.661386 8.676793 8.515059 8.054968 8.739809 8.753546 8.377799 8.50948 8.154937 8.192093 8.421986 8.417596 Cluster of Phenylalanyl-Hydroxyproline_RT3 HMDB:HMDB28996 C 14H 18N 2O 4 278.1 9.92 0 Phenylalanyl-Hydroxyproline_RT3 8.810573 8.087383 7.595331 8.09779 8.130993 8.355576 7.736085 7.439334 7.58158 7.576691 7.778817 8.022992 8.661386 8.676793 8.515059 8.054968 8.739809 8.753546 8.377799 8.50948 8.154937 8.192093 8.421986 8.417596 Phenylalanyl-Hydroxyproline_RT3 HMDB:HMDB28996 C 14H 18N 2O 4 278.1 9.92 0 Marasmone_RT2 8.149954 8.110982 8.274912 Marasmone_RT2 HMDB:HMDB36049 C 15H 18O 5 278.1 9.86 0.05 (6E,8E)-4,6,8-Megastigmatriene_RT6 8.215364 (6E,8E)-4,6,8-Megastigmatriene_RT6 HMDB:HMDB35180 C 13H 20 176.2 19.4 0.34 (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside 7.885863 8.137285 7.884086 7.918242 8.118894 8.10922 7.106022 7.233898 6.595882 7.136812 7.399721 6.655955 7.141578 7.747099 7.501851 7.793177 8.36799 8.227141 7.291451 7.54565 6.981884 6.736566 7.084847 6.920058 (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside HMDB:HMDB36322 C 40H 42O 16 778.2 9.96 0 Isofenphos 8.146937 7.458534 6.715346 8.259726 8.238454 8.346981 7.344697 8.132045 7.31379 7.356064 7.937205 8.286816 7.126649 8.270252 7.045419 8.659087 8.00924 6.872752 8.308868 8.35923 7.118281 8.905745 7.050592 6.894308 Isofenphos CASNO:25311-71-1 C 15H 24NO 4PS 345.1 9.64 0.74 NCGC00180160-02!2-(3,4-dimethoxyphenoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol_RT3 7.246777 8.99536 8.522476 6.079244 8.338735 8.281625 7.86126 8.864942 6.018329 NCGC00180160-02!2-(3,4-dimethoxyphenoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol_RT3 INCHIKEY:BUKNGVJDVSRYIT-UHFFFAOYSA-N C 19H 28O 12 448.2 7.04 0.77 PC(6:2(2E,4E)/6:2(2E,4E))_RT1 9.935894 9.893846 10.11828 9.693127 9.08962 9.867678 8.826653 9.71323 8.535701 9.616609 9.587564 8.116671 8.817624 10.04968 8.773989 8.741051 9.078232 7.816874 9.542074 8.2897 9.861052 8.633416 9.848074 9.819291 PC(6:2(2E,4E)/6:2(2E,4E))_RT1 INCHIKEY:VTXPJSLVGYHUPM-VLAOGXOLSA-N C 20H 32NO 8P 445.2 10.08 0.39 Phloretin xylosyl-galactoside_RT2 6.132751 7.174009 6.178127 5.499403 Phloretin xylosyl-galactoside_RT2 HMDB:HMDB29252 C 26H 32O 14 568.2 2.67 0.41 (±)-2-Pentanol acetate_RT1 8.72103 8.832445 8.69217 8.612227 8.393222 8.682986 8.629795 8.676155 8.586557 8.613699 (±)-2-Pentanol acetate_RT1 HMDB:HMDB31600 C 7H 14O 2 130.1 1.43 0.23 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione_RT2 7.623641 7.93186 7.333409 7.828962 7.587018 8.748457 7.886481 7.446279 7.566459 7.885306 7.97999 8.052088 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione_RT2 HMDB:HMDB31670 C 6H 10N 2O 3 158.1 9.14 0.68 Procyclidine 7.903023 7.749119 7.459157 7.800935 7.954869 8.006091 6.476229 6.454633 7.586916 7.450706 7.564646 6.265534 7.494249 7.858124 7.600862 7.728397 7.996845 7.919751 7.181023 6.753939 7.226279 7.217591 6.936615 6.607526 Procyclidine CASNO:77-37-2 C 19H 29NO 287.2 1.42 0.05 PI(P-18:0/13:0) 7.29686 7.602101 6.316023 6.969817 7.209926 5.969156 6.846422 7.121769 6.682217 6.798018 6.213665 7.10536 6.880509 PI(P-18:0/13:0) INCHIKEY:UDWSLFGYLGGKMC-JXMHQXEASA-N C 40H 77O 12P 780.5 0.85 0.02 MG(18:2(9Z,12Z)/0:0/0:0) 8.275229 8.326859 8.538346 8.315133 8.475313 8.354633 8.435617 8.560163 8.687025 8.318356 8.144567 8.236834 8.327945 8.600689 8.4639 8.521393 8.457996 8.401806 8.61147 8.583322 8.498004 8.180364 7.987134 8.109724 MG(18:2(9Z,12Z)/0:0/0:0) HMDB:HMDB11568 C 21H 38O 4 354.3 1.47 0 Ala-Phe-Arg 7.255448 5.738289 Ala-Phe-Arg INCHIKEY:PEIBBAXIKUAYGN-UHFFFAOYSA-N C 18H 28N 6O 4 392.2 9.49 0.13 Xestoaminol C_RT2 7.726463 8.302223 8.531489 7.713864 7.745841 7.602687 8.008329 7.842627 7.891781 8.14173 8.890649 8.409074 7.829572 7.969535 7.819496 8.906751 8.884183 7.331169 7.376052 6.411947 Xestoaminol C_RT2 INCHIKEY:WMUMHAZHWIUBPN-UONOGXRCSA-N C 14H 31NO 229.2 1.7 0.69 5-Methylfuran-2-carboxylic acid_RT8 7.352626 8.216559 5-Methylfuran-2-carboxylic acid_RT8 HMDB:HMDB59735 C 6H 6O 3 126 11.78 0.65 PS(18:4(6Z,9Z,12Z,15Z)/0:0) 7.387024 7.148271 7.46828 7.417843 7.767967 7.47937 7.378368 6.855165 7.005121 7.521199 7.435987 7.573603 6.774189 7.276587 7.999605 7.451566 7.713836 7.017177 7.340829 8.161467 7.32712 7.658839 PS(18:4(6Z,9Z,12Z,15Z)/0:0) INCHIKEY:AVZYBIVBKFHKKK-ZAFJSTQKSA-N C 24H 40NO 9P 517.2 7.79 0.14 Pantetheine 4'-phosphate_RT3 6.075445 7.588951 7.362162 8.581843 7.38972 7.767703 7.178144 7.417766 Pantetheine 4'-phosphate_RT3 HMDB:HMDB01416 C 11H 23N 2O 7PS 358.1 10.46 0 (+)-7beta-Hydroxy-15-beyeren-19-oic acid 6.524826 6.423218 6.097881 6.219926 5.966752 6.377739 6.414949 8.567385 6.342339 6.389401 6.039794 6.416187 8.664614 6.880168 6.717947 6.109439 6.657433 6.545294 6.396325 8.745142 6.75255 6.18798 7.048192 6.898243 (+)-7beta-Hydroxy-15-beyeren-19-oic acid INCHIKEY:JBZBBYSLHBTTHB-ZWOHWCSTSA-N C 20H 30O 3 318.2 1.44 0.44 Doxazosin_RT3 7.58184 Doxazosin_RT3 CASNO:74191-85-8 C 23H 25N 5O 5 451.2 5.74 0.85 Anandamide (18:3, n-3) 8.145909 7.980157 8.509228 8.185576 8.492402 8.581801 6.076642 7.172919 7.533952 8.364372 7.841043 8.197193 8.173239 8.044971 6.354303 6.298491 6.899217 6.264522 5.570916 Anandamide (18:3, n-3) INCHIKEY:HBJXRRXWHSHZPU-PDBXOOCHSA-N C 20H 35NO 2 321.3 1.37 0 Yuccaol C_RT3 7.811617 7.81873 7.849985 7.442265 7.547523 Yuccaol C_RT3 HMDB:HMDB36739 C 30H 22O 10 542.1 11.57 0.76 Cyanidin 3-O-glucoside_RT1 8.286656 8.584599 9.328428 8.71527 9.024004 9.089306 7.726747 6.77514 7.552333 6.139875 7.271067 8.784328 9.173877 8.366914 7.399246 6.561008 7.147558 Cyanidin 3-O-glucoside_RT1 INCHIKEY:YTMNONATNXDQJF-UBNZBFALSA-N C 21H 21ClO 11 484.1 8.99 0.03 D-Proline_RT10 8.187989 6.190603 7.971515 7.532682 7.978816 5.22547 8.21082 D-Proline_RT10 HMDB:HMDB03411 C 5H 9NO 2 115.1 13.38 0.33 Serine, butyl ester_RT3 6.882865 6.959703 7.085347 7.047593 6.862617 7.172576 6.821502 6.047719 6.784898 6.763654 6.154853 6.925678 6.673846 7.007792 6.763146 5.745283 6.658519 6.599055 6.100829 6.588908 6.454665 5.468507 Serine, butyl ester_RT3 CASNO:156718-96-6 C 7H 15NO 3 161.1 10.13 0 Miglitol_RT5 8.161859 Miglitol_RT5 HMDB:HMDB14634 C 8H 17NO 5 207.1 10.47 0.34 Glucosylisomaltol_RT2 8.324745 8.62274 8.48437 8.174015 8.624993 8.265224 8.788554 8.966523 8.872035 8.515375 8.326237 8.527367 8.512683 7.889348 8.654838 8.569239 8.578186 8.62728 7.705039 7.668064 Glucosylisomaltol_RT2 HMDB:HMDB38341 C 12H 16O 8 288.1 10.05 0.77 Enterocin L50_RT3 8.15477 7.518654 8.761459 9.035902 Enterocin L50_RT3 HMDB:HMDB38285 C 30H 33Cl 2F 3N 2O 2 580.2 9.96 0.69 Ziprasidone_RT1 8.568858 8.517263 8.595127 8.485381 8.655411 8.620584 8.415822 8.244709 8.307408 8.305902 8.325459 8.486809 8.577396 8.478054 8.63283 8.459612 8.513755 8.355728 8.707376 8.63369 8.43925 8.60368 8.654892 8.461934 Ziprasidone_RT1 HMDB:HMDB14391 C 21H 21ClN 4OS 412.1 8.46 0.02 NCGC00180444-02!(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol_RT1 7.276842 7.139499 7.190508 7.531839 6.853494 8.446933 6.902354 5.124188 5.920138 6.641444 6.322283 5.498346 6.327553 NCGC00180444-02!(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol_RT1 INCHIKEY:IVRQZYXJBVMHCW-OTCFHACESA-N C 19H 28O 11 432.2 1.42 0 Distichonic acid B_RT7 8.977296 9.26189 6.954221 9.218627 8.602898 8.761068 8.139197 8.215654 9.980549 7.297746 Distichonic acid B_RT7 HMDB:HMDB38753 C 10H 18N 2O 8 294.1 13.46 0.59 6'-Sialyllactose_RT2 5.121161 6.003871 7.549674 7.522161 6.805497 8.190995 6.423996 6.157524 5.677687 7.337709 6.834327 5.837706 6'-Sialyllactose_RT2 HMDB:HMDB06569 C 23H 39NO 19 633.2 9.28 0.1 Didodecyl thiobispropanoate 7.474106 7.587542 7.553663 7.415985 7.492221 7.46184 6.159409 6.889614 7.423678 7.712302 7.200616 6.627923 6.451577 7.40567 7.210874 7.474583 7.597875 7.572642 7.630263 7.458792 7.205828 6.056587 Didodecyl thiobispropanoate HMDB:HMDB40172 C 30H 58O 4S 514.4 1.39 0 6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside_RT2 5.807476 7.184864 6.589003 5.801587 7.404192 5.988451 8.392558 8.000026 8.272804 8.240622 7.906716 7.945597 7.894815 7.592284 7.838463 8.11956 6.884475 6.902636 8.087605 7.843657 7.836403 8.02329 7.999263 8.105991 6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside_RT2 HMDB:HMDB34032 C 20H 26O 10 426.2 9.99 0 Val-Val-Arg 6.694519 6.007552 7.04921 6.42407 6.974734 6.114562 6.010219 7.020078 7.096405 6.706341 7.391605 7.449757 7.262368 Val-Val-Arg INCHIKEY:RTJPAGFXOWEBAI-UHFFFAOYSA-N C 16H 32N 6O 4 372.2 8.64 0 N2-Fructopyranosylarginine_RT2 5.605129 7.435337 8.66917 5.518838 N2-Fructopyranosylarginine_RT2 HMDB:HMDB41541 C 12H 24N 4O 7 336.2 12.45 0.46 (Z,E)-9,12-Tetradecadienyl propionate 7.246148 7.003837 6.718074 7.33426 7.097416 7.395604 5.857532 5.875964 6.994974 7.026804 6.93891 5.904198 6.955741 7.551788 6.886814 7.060994 7.550443 7.456788 6.313251 6.346774 6.85884 6.696253 6.443763 6.272469 (Z,E)-9,12-Tetradecadienyl propionate INCHIKEY:LVTGIELJZNLASI-AXDYLVROSA-N C 17H 30O 2 266.2 1.41 0.12 Phosphocholine_RT1 7.619052 7.848704 7.599849 7.373244 7.729671 7.965226 8.457337 Phosphocholine_RT1 CASNO:645-84-1 C 5H 14NO 4P 183.1 9.85 0.21 Felbamate_RT3 6.53186 7.361029 6.825036 6.174461 7.213788 7.323699 6.123327 7.496172 7.213152 5.762944 Felbamate_RT3 HMDB:HMDB15084 C 11H 14N 2O 4 238.1 8.4 0 N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid_RT3 5.438671 5.390172 5.102606 7.690229 5.908238 7.092433 8.231751 6.434799 7.368371 8.452049 8.27263 6.453898 N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid_RT3 HMDB:HMDB31813 C 9H 10N 2O 4 210.1 11.12 0.68 PS(19:1(9Z)/18:3(6Z,9Z,12Z)) 5.312241 6.764797 6.898345 7.290337 PS(19:1(9Z)/18:3(6Z,9Z,12Z)) INCHIKEY:ZLTHGRHTRSLKAN-QPWPGUEKSA-N C 43H 76NO 10P 797.5 1.46 0 Bis(2-methylpropanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene 8.109888 9.71432 8.23064 8.129795 9.239918 7.765855 8.216934 7.984061 6.900887 7.160751 6.415119 7.861059 7.866251 8.098959 9.011133 Bis(2-methylpropanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene HMDB:HMDB32698 C 18H 24O 5 320.2 8.95 0.01 MLS001142727-01! 6.819865 6.933395 7.713823 7.294545 7.528615 7.874391 6.295333 5.50654 7.230834 7.503265 7.645638 7.480828 7.577991 7.609446 MLS001142727-01! INCHIKEY:OYWCMRLTNOLTBE-SLQAJWMNSA-N C 29H 33N 5O 3 499.3 7.47 0.04 Blepharin_RT1 7.338888 7.54794 7.244877 7.428389 7.936221 7.720508 6.379372 6.639171 6.782151 8.50262 6.941119 6.518931 7.671607 Blepharin_RT1 HMDB:HMDB29344 C 14H 17NO 8 327.1 9.44 0.01 Poppy acid 7.354008 7.328601 6.589067 6.360836 6.139348 6.160247 5.821008 6.282758 Poppy acid HMDB:HMDB33695 C 7H 4O 7 200 9.56 0.07 Cordeauxione_RT3 8.600236 8.687271 8.866597 8.514315 8.629875 8.947107 7.702384 7.620123 7.921458 7.92815 7.597371 8.335299 8.441475 8.633155 8.771624 8.744674 8.024419 7.169475 7.500905 7.773721 7.61342 6.473977 Cordeauxione_RT3 HMDB:HMDB34310 C 14H 12O 7 292.1 9.36 0.08 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate_RT5 9.878649 9.813566 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate_RT5 HMDB:HMDB32422 C 10H 15NO 2S 213.1 13.99 0.42 Tetranor-PGEM-d6_RT2 6.904694 6.809895 7.275368 5.308756 6.575173 7.226034 6.997882 6.137825 7.134717 7.456525 6.777962 7.23659 8.145891 7.280503 7.760877 7.827821 8.07952 8.059686 7.498034 7.927066 7.737419 7.912212 7.670117 7.635853 Tetranor-PGEM-d6_RT2 INCHIKEY:HEYYAAQQDGNHBU-HJQKXVDBSA-N C 16H 22O 7 332.2 8.58 0 Pro-Thr-Lys 6.391316 6.867988 6.503458 6.535934 5.892356 7.336984 7.406241 6.75841 7.066772 6.889585 6.613646 7.23096 7.788121 7.450452 7.723003 Pro-Thr-Lys INCHIKEY:AJJDPGVVNPUZCR-UHFFFAOYSA-N C 15H 28N 4O 5 344.2 7.29 0.01 Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one 6.842275 7.615216 6.800807 5.819547 7.764576 8.378036 8.184001 8.324797 8.209544 7.981091 8.101099 7.933333 7.338268 7.857368 7.940375 8.104228 7.901957 7.98383 8.027016 7.974491 7.983716 Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one HMDB:HMDB39970 C 46H 60O 7 724.4 9.99 0.1 Fipexide_RT1 7.842228 7.95538 7.675801 8.228069 8.006751 7.966822 7.844846 7.695064 7.813809 7.85901 8.024856 7.897185 7.587852 Fipexide_RT1 CASNO:34161-24-5 C 20H 21ClN 2O 4 388.1 9.37 0 Bevantolol_RT3 7.475677 7.252306 7.168633 7.500537 7.809773 7.537009 7.405336 7.772089 7.452127 7.944516 7.971208 7.835866 Bevantolol_RT3 HMDB:HMDB15409 C 20H 27NO 4 345.2 8.98 0.15 S-4'-Hydroxywarfarin_RT3 9.054531 8.103915 9.142662 9.17447 9.518609 9.140243 9.15229 8.85526 9.269365 9.186962 9.063262 9.187267 9.042026 7.658766 9.070388 9.074003 8.528198 8.595284 7.393075 7.458411 8.942142 5.722208 8.846048 S-4'-Hydroxywarfarin_RT3 HMDB:HMDB13881 C 19H 16O 5 324.1 10.49 0.25 Bethanidine_RT2 7.144509 6.630303 7.336693 5.448866 8.411741 8.294683 5.512435 5.355559 6.999309 7.183639 6.948244 6.260196 Bethanidine_RT2 HMDB:HMDB14362 C 10H 15N 3 177.1 9.35 0.03 Humulenol I_RT23 9.204855 Humulenol I_RT23 HMDB:HMDB38211 C 15H 24O 220.2 28.06 0.34 Nelarabine_RT2 6.757847 7.217765 7.228212 7.144475 7.745509 7.675984 7.073409 7.20185 7.23868 7.407811 7.122158 7.618848 7.295499 6.882574 7.139908 7.31764 7.031579 6.852497 7.449626 7.635677 7.323606 7.326962 7.28816 7.288051 Nelarabine_RT2 HMDB:HMDB15401 C 11H 15N 5O 5 297.1 8.66 0.3 Cytochalasin Opho 6.649167 7.579793 7.018658 6.405821 7.451304 7.458537 6.132248 7.105783 5.980739 6.807804 6.686647 7.793821 7.377999 7.673056 Cytochalasin Opho HMDB:HMDB35366 C 28H 37NO 4 451.3 7.26 0 5'-METHYLTHIOADENOSINE_RT1 6.262634 6.794263 6.449883 6.56095 7.038286 5.813248 6.045967 5.867305 6.985607 6.103704 5'-METHYLTHIOADENOSINE_RT1 INCHIKEY:WUUGFSXJNOTRMR-UHFFFAOYSA-N C 11H 15N 5O 3S 297.1 1.56 0.07 MLS001401416-01!ROSIGLITAZONE HCl 6.98886 5.700722 7.573594 7.680956 7.37244 7.165638 7.281633 MLS001401416-01!ROSIGLITAZONE HCl INCHIKEY:XRSCTTPDKURIIJ-UHFFFAOYSA-N C 18H 20ClN 3O 3S 393.1 7.34 0 Sarafloxacin 7.10097 7.825092 7.446723 6.936645 7.985204 7.043918 8.856644 8.536994 8.798927 8.724073 8.354363 8.484969 8.279332 7.863347 8.147226 8.560929 7.110193 6.673275 8.464867 8.388227 8.264338 8.475768 8.490129 8.514845 Sarafloxacin CASNO:98105-99-8 C 20H 17F 2N 3O 3 385.1 9.99 0.02 Thr-Lys-Tyr 5.753772 6.27652 6.758212 6.381469 7.192921 7.479878 5.510943 6.311126 7.44311 7.107087 6.79648 Thr-Lys-Tyr CASNO:41961-62-0 C 19H 30N 4O 6 410.2 8.64 0.02 Apigenin 7-lactate 7.447334 7.722438 7.632152 7.582579 7.631123 7.470231 5.900087 7.459469 7.678254 7.600805 7.60616 7.375825 7.438173 6.644552 6.736731 6.733774 6.666905 Apigenin 7-lactate INCHIKEY:HATNSSGJRODWED-UHFFFAOYSA-N C 18H 14O 7 342.1 9.12 0 gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine_RT2 7.41464 7.090145 7.840637 8.104327 7.903161 7.344222 6.915635 5.724936 8.515419 6.438124 7.556071 6.396208 7.275864 8.282621 7.666018 7.208228 7.124261 gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine_RT2 HMDB:HMDB40515 C 11H 15N 3O 7 301.1 9.08 0.23 3,5-Dicaffeoyl-4-succinoylquinic acid_RT1 7.610724 7.91212 7.498068 5.371067 3,5-Dicaffeoyl-4-succinoylquinic acid_RT1 HMDB:HMDB29903 C 29H 28O 15 616.1 7.43 0.07 NCGC00380440-01!2-[[(E)-3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]amino]pentanedioic acid_RT2 5.863645 6.397669 6.307623 6.701842 6.966741 7.999673 7.941528 6.442184 6.529857 6.61254 7.346979 6.617663 6.18315 NCGC00380440-01!2-[[(E)-3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]amino]pentanedioic acid_RT2 INCHIKEY:VWYFHPLNVVPMNO-XVNBXDOJSA-N C 25H 27NO 10 501.2 9.86 0.11 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate_RT3 7.472027 7.147528 7.739608 7.612153 7.077785 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate_RT3 INCHIKEY:HUTZNOYDOCPVOR-UBLCHDLUSA-N C 22H 22O 15S 558.1 8.56 0 alpha-Santal-10-en-12-ol_RT12 7.530209 alpha-Santal-10-en-12-ol_RT12 HMDB:HMDB34940 C 15H 24O 220.2 13.2 0.34 Ethyl aconitate_RT5 8.685889 8.802952 8.653666 8.247628 8.513684 7.277947 8.353639 8.23694 7.764927 8.095185 8.094962 Ethyl aconitate_RT5 HMDB:HMDB40275 C 8H 10O 6 202 13.65 0.9 1-O-Sinapoylglucose_RT4 7.356885 1-O-Sinapoylglucose_RT4 HMDB:HMDB41175 C 17H 22O 10 386.1 6.22 0.34 Flavidulol C 7.132168 7.175073 7.501595 6.882496 7.368249 6.852567 6.154399 5.373322 7.542124 7.167195 7.768831 6.261814 5.853591 6.142156 5.848057 6.014336 5.523802 Flavidulol C HMDB:HMDB39150 C 34H 42O 4 514.3 1.45 0 .epsilon.-(2,4-Dinitrophenyl)-L-lysine, butyl ester_RT3 6.679989 6.261436 5.488365 7.305 6.485715 7.58563 5.940787 6.465761 6.150103 7.244177 .epsilon.-(2,4-Dinitrophenyl)-L-lysine, butyl ester_RT3 CASNO:1037597-83-3 C 16H 24N 4O 6 368.2 7.44 0.25 PE(22:1(11Z)/18:3(9Z,12Z,15Z)) 8.215647 8.402308 8.022613 8.066024 7.847337 7.845201 7.753027 7.050442 7.882818 7.647456 7.416687 6.716709 7.916397 8.310352 8.066405 8.136321 7.72562 7.884742 7.567883 7.057623 5.577479 7.086019 5.564073 PE(22:1(11Z)/18:3(9Z,12Z,15Z)) INCHIKEY:RDYWZZQJGPOCLM-SJOWMOKWSA-N C 45H 82NO 8P 795.6 1.45 0.01 6-Thioxanthylic acid_RT3 7.685687 6-Thioxanthylic acid_RT3 HMDB:HMDB60792 C 10H 13N 4O 8PS 380 13.84 0.34 Phosphonic acid, (2-chloroethyl)-_RT9 8.171868 7.551616 7.400184 8.025145 7.848332 7.796465 5.70394 7.017337 7.198812 7.055401 6.930167 7.394784 8.11961 8.254908 8.017163 7.82472 7.313591 7.708281 7.851659 7.40639 7.47349 7.006701 5.56407 Phosphonic acid, (2-chloroethyl)-_RT9 CASNO:16672-87-0 C 2H 6ClO 3P 144 21.69 0 20,20,20-Trifluoroleukotriene E4_RT2 6.237974 6.659025 6.308128 6.537531 7.732357 6.798082 7.161908 6.620954 6.102483 7.069114 7.498472 7.347584 20,20,20-Trifluoroleukotriene E4_RT2 CASNO:131074-64-1 C 23H 34F 3NO 5S 493.2 8.76 0 Hexyl heptanoate 6.144543 6.175208 5.588509 5.544659 5.539203 7.609221 5.600588 Hexyl heptanoate HMDB:HMDB32326 C 35H 34N 4O 8 638.2 8.76 0.72 delta3,5-Deoxyneotigogenin_RT2 8.012922 7.842111 8.396836 8.472838 8.235808 delta3,5-Deoxyneotigogenin_RT2 HMDB:HMDB34421 C 27H 40O 2 396.3 2.56 0.7 methyl 3-hydroxybut-2-enoate_RT1 8.356052 8.435021 8.095661 8.417918 7.672616 7.923495 8.170424 8.071094 8.402354 8.132145 7.729486 8.513239 8.121862 6.330052 8.388997 8.385221 7.984043 7.703063 8.080116 8.174788 7.827777 7.377209 methyl 3-hydroxybut-2-enoate_RT1 INCHIKEY:DHVOJYDALVUWPZ-UHFFFAOYSA-N C 5H 8O 3 116 1.51 0.17 2-Amino-N-[4-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]butyl]benzamide_RT2 7.465839 4.95089 5.373275 2-Amino-N-[4-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]butyl]benzamide_RT2 CASNO:155289-31-9 C 22H 27N 5OS 409.2 8.89 0.25 Glu-Arg_RT2 7.461841 7.465892 5.62008 7.780156 7.9327 7.550808 7.09979 8.989362 8.831153 8.871395 7.333063 7.804031 6.207679 7.91347 7.882938 7.560867 Glu-Arg_RT2 INCHIKEY:MPZWMIIOPAPAKE-UHFFFAOYSA-N C 11H 21N 5O 5 303.2 10.94 0.02 Isorhamnetin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside]_RT1 7.297021 5.32763 Isorhamnetin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside]_RT1 HMDB:HMDB38252 C 37H 38O 18 770.2 7.08 0.36 6-Methoxykaempferol 3-rhamnoside-7-(4'''-acetylrhamnoside) 6.632558 6.057434 7.099234 7.508205 7.799627 7.711862 7.752943 6.70752 7.598548 7.113678 7.541903 7.177416 6-Methoxykaempferol 3-rhamnoside-7-(4'''-acetylrhamnoside) INCHIKEY:QSIIEBFTXYATML-PKMUABMXSA-N C 30H 34O 16 650.2 7.73 0 366-70-1_RT2 8.490694 366-70-1_RT2 INCHIKEY:CPTBDICYNRMXFX-UHFFFAOYSA-N C 12H 19N 3O 221.2 1.4 0.34 (-)-1-Methylpropyl 1-propenyl disulfide_RT10 7.735921 7.605418 7.683489 6.196808 7.243216 8.121443 7.475917 6.215844 7.138644 7.016737 7.049493 8.273197 (-)-1-Methylpropyl 1-propenyl disulfide_RT10 HMDB:HMDB34426 C 7H 14S 2 162.1 7.27 0.35 1-O-Sinapoylglucose_RT2 7.062243 7.078969 7.158834 7.438045 7.107556 1-O-Sinapoylglucose_RT2 HMDB:HMDB41175 C 17H 22O 10 386.1 3.04 0 Euchrenone b3_RT2 7.579206 Euchrenone b3_RT2 INCHIKEY:AOFNFHUUIWLAAW-UHFFFAOYSA-N C 27H 26O 7 462.2 6.42 0.34 Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine_RT1 5.638755 5.449852 6.379608 7.301196 7.150983 6.765168 5.877213 6.750162 5.761937 7.306639 5.890413 6.045871 7.448941 6.692035 6.579725 5.911434 Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine_RT1 HMDB:HMDB40335 C 9H 19NS 2 205.1 1.51 0.52 (S)-3-Sulfonatolactate_RT2 7.241557 7.638184 5.942115 (S)-3-Sulfonatolactate_RT2 HMDB:HMDB60176 C 3H 6O 6S 170 11.77 0.45 Neolicuroside_RT4 7.961867 7.625911 8.159791 8.224042 8.348355 8.125751 7.706558 Neolicuroside_RT4 HMDB:HMDB40728 C 26H 30O 13 550.2 10.27 0.33 NCGC00380810-01!_RT1 7.554361 7.094492 7.451744 7.342413 7.407541 7.714442 7.779798 NCGC00380810-01!_RT1 INCHIKEY:GADSICAILMLRQB-GVRUMSNVSA-N C 30H 33NO 7 519.2 8.63 0.29 4-Acetylimidazo[4,5-c]pyridine_RT2 6.061052 7.574171 7.301598 7.090314 4-Acetylimidazo[4,5-c]pyridine_RT2 HMDB:HMDB34888 C 8H 7N 3O 161.1 2.69 0.58 Cluster of clavirin II 9.091741 9.150089 9.166248 9.231794 9.127935 8.964287 9.358004 9.130167 9.26991 9.154979 9.097055 8.655161 9.309481 9.343502 9.182287 9.336525 9.392368 9.385345 9.298971 8.864484 9.153046 9.33234 9.259002 9.056691 Cluster of clavirin II INCHIKEY:GQEGEZIKMJIZMB-HYNJITEOSA-N C 17H 22O 4 290.2 9.63 0.3 clavirin II 9.091741 9.150089 9.166248 9.231794 9.127935 8.964287 9.358004 9.130167 9.26991 9.154979 9.097055 8.655161 9.309481 9.343502 9.182287 9.336525 9.392368 9.385345 9.298971 8.864484 9.153046 9.33234 9.259002 9.056691 clavirin II INCHIKEY:GQEGEZIKMJIZMB-HYNJITEOSA-N C 17H 22O 4 290.2 9.63 0.3 Diisopentyl thiomalate 9.079424 9.132865 9.147276 9.220062 9.11659 8.942109 9.321509 9.116277 9.244938 9.143873 9.07996 8.649073 9.23281 9.316043 9.137142 9.312234 9.363719 9.34048 9.250249 8.852695 9.130535 9.310581 9.049 Diisopentyl thiomalate INCHIKEY:HHNLQBYPOOATIP-UHFFFAOYSA-N C 14H 26O 4S 290.2 9.62 0.42 Cluster of Fenamifos sulfoxide_RT2 7.779014 7.796785 7.579184 8.224796 8.018706 7.866562 7.599174 5.298017 5.565239 7.111738 6.768445 7.191077 7.617416 7.8565 8.064164 7.943157 7.745576 7.935017 Cluster of Fenamifos sulfoxide_RT2 CASNO:31972-43-7 C 13H 22NO 4PS 319.1 10.1 0 Fenamifos sulfoxide_RT2 7.779014 7.796785 7.579184 8.224796 8.018706 7.866562 7.599174 5.298017 5.565239 7.111738 6.768445 7.191077 7.617416 7.8565 8.064164 7.943157 7.745576 7.935017 Fenamifos sulfoxide_RT2 CASNO:31972-43-7 C 13H 22NO 4PS 319.1 10.1 0 Ibandronate_RT2 6.384971 6.855659 7.647484 7.104406 7.648865 5.298017 5.873875 6.808387 6.571036 7.32514 Ibandronate_RT2 HMDB:HMDB14848 C 9H 23NO 7P 2 319.1 10.29 0 Okanin 4'-(4''-acetyl-6''-p-coumarylglucoside)_RT3 7.644383 6.36435 Okanin 4'-(4''-acetyl-6''-p-coumarylglucoside)_RT3 INCHIKEY:WKVRKYAYLUKIBW-GPSSJMKTSA-N C 32H 30O 14 638.2 4.19 0.11 Norartocarpanone_RT9 7.783188 7.204335 7.057745 7.903724 7.470782 7.388291 7.621258 7.680757 7.394889 6.957557 7.231949 7.137508 8.059866 8.010334 8.054862 7.011189 6.33876 6.812572 7.068888 6.788815 7.013955 Norartocarpanone_RT9 HMDB:HMDB37314 C 15H 12O 6 288.1 21.59 0 Dihydro-3-(2-octenyl)-2,5-furandione 6.695785 7.068704 6.772772 6.85362 6.968324 7.32827 6.591182 6.350159 6.992412 6.966492 6.744135 7.46835 7.116528 6.661469 6.68208 7.10757 7.740916 7.470564 6.804512 6.814856 6.464627 6.590367 6.641745 6.700171 Dihydro-3-(2-octenyl)-2,5-furandione HMDB:HMDB33102 C 12H 18O 3 210.1 1.43 0.42 (Z)-Tamarindienal_RT2 7.410588 7.563065 7.47157 7.091332 7.317491 6.281236 7.225233 7.371175 7.209784 (Z)-Tamarindienal_RT2 HMDB:HMDB32651 C 6H 6O 3 126 7.5 0.08 Austalide C 6.737625 5.696672 5.902516 6.002937 5.395977 7.608731 6.988895 7.199306 7.398151 7.613354 7.688653 6.204097 6.589613 6.666829 5.327013 6.75778 7.814386 6.776725 6.603892 7.353045 7.502703 7.282718 Austalide C HMDB:HMDB34075 C 30H 38O 11 574.2 8.65 0.13 1-Isothiocyanato-7-(methylsulfinyl)heptane_RT6 7.432549 7.414615 7.655944 7.611131 1-Isothiocyanato-7-(methylsulfinyl)heptane_RT6 HMDB:HMDB38441 C 9H 17NOS 2 219.1 7.1 0.31 R-138727_RT2 7.047096 5.402052 7.505946 7.66853 7.578227 6.42597 5.615008 7.638939 5.718204 8.876232 8.408527 8.767854 6.94917 6.714212 7.179002 5.97601 6.060137 R-138727_RT2 HMDB:HMDB14258 C 18H 20FNO 3S 349.1 10.9 0.01 INOSINE_RT1 6.656788 5.389173 6.238387 6.092186 7.476162 6.392148 7.452667 7.426715 7.316261 7.60387 6.160648 6.416744 6.987123 7.152666 6.850327 6.973683 INOSINE_RT1 INCHIKEY:UGQMRVRMYYASKQ-UHFFFAOYSA-N C 10H 12N 4O 5 268.1 8.16 0.29 Pectolinarigenin 7-glucoside_RT5 8.575716 Pectolinarigenin 7-glucoside_RT5 INCHIKEY:JNNRILAYMZYEQB-SLYRBRRESA-N C 23H 24O 11 476.1 10.32 0.34 2'-Deoxyuridine_RT2 5.605062 7.195583 6.78212 5.905096 5.992529 5.439224 7.514901 5.843372 7.287458 7.055326 7.330576 8.403549 7.205179 8.039452 6.527686 6.308155 8.152804 7.17207 7.895984 6.971814 2'-Deoxyuridine_RT2 INCHIKEY:MXHRCPNRJAMMIM-FWHJPCMOSA-N C 9H 12N 2O 5 228.1 9.66 0.03 Protoleucomelone_RT4 8.83013 9.138908 8.974676 9.118099 9.028172 9.062486 8.404089 7.99459 8.097485 7.857201 7.510686 8.623589 8.79041 9.07717 8.974877 8.848876 8.93375 7.66437 8.237389 7.774033 Protoleucomelone_RT4 HMDB:HMDB34711 C 30H 24O 13 592.1 12.4 0 PI(16:0/18:3(6Z,9Z,12Z))_RT2 7.985588 7.529685 7.417569 8.47789 8.615848 8.797409 7.405807 8.246878 8.714581 8.563655 8.631416 7.908453 8.760866 7.97352 8.465872 8.928838 8.642315 5.897839 PI(16:0/18:3(6Z,9Z,12Z))_RT2 INCHIKEY:MKDPIHMFTSLBHL-SHDQDHRASA-N C 43H 77O 13P 832.5 2.1 0.02 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide_RT1 7.239171 7.386979 7.664609 7.846477 7.431898 5.152966 7.864661 7.530848 7.983992 5.570933 6.926658 7.774492 6.644382 6.41108 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide_RT1 HMDB:HMDB59984 C 17H 20O 11 400.1 9.18 0.05 Limocitrin 3-glucoside 8.104566 8.847329 9.141144 8.642117 8.609874 8.985581 7.116479 6.779476 7.292733 7.340445 7.474455 7.491982 8.779102 7.631449 8.853858 8.971066 8.621552 8.710714 7.325494 8.075297 8.64865 6.880659 6.299338 6.843353 Limocitrin 3-glucoside INCHIKEY:XZGXHUKLGCOGII-HCGLZBMPSA-N C 23H 24O 13 508.1 6.59 0 2-Nitro-p-cresol_RT1 5.737384 5.718518 6.805745 6.448252 6.767055 8.406563 7.700203 7.017952 5.688013 5.405092 6.13704 6.58112 6.328943 7.049989 6.868875 7.210767 7.427558 7.85393 7.99471 2-Nitro-p-cresol_RT1 HMDB:HMDB59811 C 7H 7NO 3 153 2.48 0 NCGC00385042-01!3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxycarbonylpentanedioic acid_RT1 7.231723 7.405563 7.581539 5.453846 6.699492 5.519175 6.450102 5.403646 7.314991 6.857747 6.331312 5.650297 NCGC00385042-01!3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxycarbonylpentanedioic acid_RT1 INCHIKEY:WOCSYFBKPNKGJB-QPJJXVBHSA-N C 16H 16O 10 368.1 7.48 0.02 N-acetyl-LTE4_RT2 7.931966 8.548318 7.750207 8.841892 7.377254 8.855261 7.64783 N-acetyl-LTE4_RT2 INCHIKEY:BGGYAYMMFYBWEX-HXDOPMNESA-N C 25H 39NO 6S 481.2 2.78 0.32 8-Hydroxyadenine_RT2 8.636249 8.717313 8-Hydroxyadenine_RT2 HMDB:HMDB00542 C 5H 5N 5O 151 8.9 0.42 Niazirinin 5.652222 5.312643 5.743897 5.902889 5.346141 6.660384 7.498499 7.322539 7.247705 7.138786 7.333758 7.307971 5.929079 6.095018 6.673784 Niazirinin HMDB:HMDB32808 C 16H 19NO 6 321.1 10.11 0 Ethyl (4Z)-4,7-octadienoate_RT11 7.635111 6.196 5.879281 Ethyl (4Z)-4,7-octadienoate_RT11 HMDB:HMDB31156 C 10H 16O 2 168.1 25.26 0.33 3-O-Caffeoylshikimic acid_RT5 7.107208 7.289646 7.174633 6.827441 7.43586 6.927894 5.396519 5.585457 5.906084 3-O-Caffeoylshikimic acid_RT5 HMDB:HMDB30654 C 16H 16O 8 336.1 21.41 0 (-)-Epigallocatechin 3-(4-methyl-gallate)_RT2 7.958165 8.758812 7.970592 7.924086 7.930296 7.856172 6.587667 6.014757 6.435816 6.979271 7.749946 7.830217 7.539977 6.925151 6.078824 7.181202 7.330817 6.053608 (-)-Epigallocatechin 3-(4-methyl-gallate)_RT2 HMDB:HMDB40293 C 23H 20O 11 472.1 8.62 0 Benzyl methyl disulfide_RT1 7.047523 7.308291 6.377647 9.421076 6.845166 5.331958 5.995084 6.035833 5.086969 5.913779 6.823563 5.658971 6.132466 Benzyl methyl disulfide_RT1 HMDB:HMDB40590 C 8H 10S 2 170 8.27 0.04 Moexipril_RT2 6.598711 7.279499 6.634854 6.403507 7.344433 6.739743 7.641878 7.360956 7.418647 7.235226 7.33627 7.60788 7.244362 7.348229 7.723209 7.167045 7.018553 7.604676 7.73111 7.447122 7.588963 7.597394 7.514744 Moexipril_RT2 HMDB:HMDB14829 C 27H 34N 2O 7 498.2 10.05 0.05 1-Isothiocyanato-7-(methylsulfinyl)heptane_RT9 7.852695 7.812791 7.660646 7.764425 7.59351 7.906207 6.368029 7.227225 7.376803 5.677093 7.75957 7.987917 7.569125 7.585074 7.842854 7.960815 7.687557 5.92516 7.70967 6.707251 7.482191 8.234046 7.461467 1-Isothiocyanato-7-(methylsulfinyl)heptane_RT9 HMDB:HMDB38441 C 9H 17NOS 2 219.1 23.77 0.11 Halaminol A 6.78396 7.164743 5.758398 6.904224 6.985991 6.975496 Halaminol A INCHIKEY:KLWPMNOQFSPVII-UONOGXRCSA-N C 14H 29NO 227.2 1.37 0.07 3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic Acid 7.579017 7.134912 7.510986 7.675078 8.235046 8.018506 6.821448 5.554172 8.225718 6.549886 6.430609 3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic Acid INCHIKEY:LZWRAFYETDCSJK-RWRBFAGBSA-N C 24H 38O 6 422.3 1.42 0 PS(16:0/20:5(5Z,8Z,11Z,14Z,17Z))_RT1 7.530768 PS(16:0/20:5(5Z,8Z,11Z,14Z,17Z))_RT1 INCHIKEY:VLPJTQXJVHPDIV-RZLZZYIUSA-N C 42H 72NO 10P 781.5 3.2 0.34 (4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside_RT2 7.46235 7.738738 6.956636 7.442734 6.894425 7.549549 6.301956 5.644538 6.859322 6.27887 6.267175 6.570453 (4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside_RT2 HMDB:HMDB33150 C 21H 34O 8 414.2 2.58 0 Isoaustin_RT2 5.356917 5.648356 5.382728 6.545524 7.961016 7.82363 8.150413 7.691616 7.859551 7.468235 5.818627 6.184091 6.717575 6.833352 6.270263 7.967652 7.65961 7.698884 7.232872 7.275867 7.299317 Isoaustin_RT2 HMDB:HMDB30043 C 27H 32O 9 500.2 9.4 0 Flavin Mononucleotide_RT1 6.771236 6.808032 6.643391 6.450493 6.943806 6.8843 7.797596 6.942027 8.155656 5.941195 6.782852 6.583381 6.423089 6.10806 7.228808 7.371802 7.486416 7.471464 7.318697 Flavin Mononucleotide_RT1 HMDB:HMDB01520 C 17H 21N 4O 9P 456.1 2.51 0.09 5E,7Z-Dodecadienyl acetate_RT2 8.198281 7.745192 7.86623 8.189698 8.122903 7.85513 7.773177 7.632678 5E,7Z-Dodecadienyl acetate_RT2 INCHIKEY:LILNZTGQAGPWKK-NMMTYZSQSA-N C 14H 24O 2 224.2 19.61 0 dTDP-4-dehydro-6-deoxy-alpha-D-glucose_RT2 6.612903 6.32822 7.368916 6.688063 7.182807 6.834549 5.52903 dTDP-4-dehydro-6-deoxy-alpha-D-glucose_RT2 HMDB:HMDB60081 C 16H 24N 2O 15P 2 546.1 12.23 0.07 3,7-Dimethyl-1,5-octadien-3,7-diol_RT1 6.722887 8.504791 8.071135 7.073127 7.162054 7.646317 6.811461 6.975299 7.049094 7.239481 7.315902 7.110239 7.103265 7.437936 6.996385 6.747305 7.041143 6.927138 6.98767 6.857372 7.065784 6.982274 6.897408 6.931726 3,7-Dimethyl-1,5-octadien-3,7-diol_RT1 INCHIKEY:QEOHJVNDENHRCH-UHFFFAOYSA-N C 10H 18O 2 170.1 1.46 0.08 L-Homocysteic acid 6.583241 6.536019 6.884185 6.376161 6.14847 7.305188 6.775219 7.143548 6.399579 6.196431 6.183827 6.374621 6.530256 6.233477 6.873243 L-Homocysteic acid HMDB:HMDB02205 C 4H 9NO 5S 183 10.21 0 Neuromedin B (1-3)_RT3 7.459932 7.777786 7.538844 Neuromedin B (1-3)_RT3 HMDB:HMDB13016 C 12H 22N 4O 5 302.2 9.29 0.5 Met(O)-Thr-Arg 7.065581 6.641225 6.712052 6.180657 7.537755 7.921663 6.072588 6.171471 7.960838 5.32867 5.434268 6.976673 5.705898 6.086678 Met(O)-Thr-Arg INCHIKEY:GDICUJBGEYSUET-UHFFFAOYSA-N C 15H 30N 6O 6S 422.2 9.51 0 3,3-Dimethylglutaric acid_RT2 8.942491 8.174494 8.988316 8.835019 8.914694 9.019306 8.237322 8.297756 8.54642 8.27333 8.310844 8.751526 8.844616 8.414109 8.387372 9.100965 9.020361 9.070442 8.8866 9.049822 8.909533 9.025485 8.845348 8.40444 3,3-Dimethylglutaric acid_RT2 CASNO:4839-46-7 C 7H 12O 4 160.1 2.26 0.01 4-Methoxybenzyl O-(2-sulfoglucoside)_RT4 7.624242 8.393042 7.237998 6.96793 7.408578 7.361381 9.194895 8.564705 7.861344 4-Methoxybenzyl O-(2-sulfoglucoside)_RT4 HMDB:HMDB34754 C 14H 20O 10S 380.1 11 0.39 Glu-Glu_RT1 7.731229 Glu-Glu_RT1 CASNO:3929-61-1 C 10H 16N 2O 7 276.1 9.06 0.85 6-tert-Butyl-2H-1,2,4-triazine-3,5-dione_RT3 8.533937 8.086292 7.320534 8.686548 7.653121 8.189123 7.969842 8.076612 6-tert-Butyl-2H-1,2,4-triazine-3,5-dione_RT3 CASNO:52236-30-3 C 7H 11N 3O 2 169.1 9.85 0.23 Myricetin 3-(3''-galloylrhamnoside)_RT4 7.111271 Myricetin 3-(3''-galloylrhamnoside)_RT4 INCHIKEY:AHOPFKRXJRLLGF-LHUCZKKOSA-N C 28H 24O 16 616.1 13.89 0.34 L-4-hydroxyglutamic semialdehyde_RT2 9.329435 7.668343 8.111339 7.452888 7.317584 8.015384 L-4-hydroxyglutamic semialdehyde_RT2 INCHIKEY:XCXUZPXOFFRGGP-DMTCNVIQSA-N C 5H 9NO 4 147.1 9.39 0.58 Cyclopentasiloxane, decamethyl-_RT5 7.767355 Cyclopentasiloxane, decamethyl-_RT5 CASNO:541-02-6 C 10H 30O 5Si 5 370.1 7.12 0.85 omega-hydroxy enanthoic acid_RT4 6.774743 6.275261 7.165308 6.107759 5.900116 6.518496 5.994803 5.997368 6.023728 5.547887 7.415942 7.140641 7.390475 6.474864 6.847163 6.500642 6.109014 6.173935 5.583587 omega-hydroxy enanthoic acid_RT4 INCHIKEY:PNAJBOZYCFSQDJ-UHFFFAOYSA-N C 7H 14O 3 146.1 9.93 0 Goyaglycoside c 6.507827 7.211958 7.16762 7.085519 7.22122 6.998753 6.821647 6.903803 6.982715 6.952488 7.235474 6.910816 6.145105 6.153259 6.823533 7.279953 7.389884 7.136837 6.444782 6.664846 5.887177 Goyaglycoside c HMDB:HMDB38349 C 38H 62O 9 662.4 1.33 0.15 Norwogonin 8-glucuronide_RT1 7.479308 7.092337 7.387448 7.237139 6.630623 5.721979 6.577893 7.055711 7.000987 7.982833 Norwogonin 8-glucuronide_RT1 INCHIKEY:YFWMSXQNCPRTKO-ZGZLJJHASA-N C 21H 18O 11 446.1 8.54 0.19 Ketazolam_RT1 7.578215 7.372972 7.78408 7.428861 6.520788 7.322716 7.093601 Ketazolam_RT1 CASNO:27223-35-4 C 20H 17ClN 2O 3 368.1 6.88 0 NCGC00169461-03![(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 7.012702 6.89772 7.338274 7.505999 7.579624 7.655254 7.395828 6.255148 7.12366 7.173003 7.318699 7.015652 7.496571 6.908681 5.485001 6.23268 6.704962 6.647813 NCGC00169461-03![(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate INCHIKEY:YMWRMAOPKNYHMZ-SVGPDILXSA-N C 35H 46O 19 770.3 10.26 0 Cluster of D-erythro-D-galacto-octitol 7.316397 7.311481 7.086799 7.69872 8.043102 7.612672 7.452016 7.150967 7.135903 7.663596 8.7351 7.420033 6.474659 7.16392 6.913818 7.599517 7.907083 7.88268 7.436216 7.503047 7.3009 8.666282 7.678316 8.617686 Cluster of D-erythro-D-galacto-octitol HMDB:HMDB29953 C 8H 18O 8 242.1 9.99 0 D-erythro-D-galacto-octitol 7.316397 7.311481 7.086799 7.0753 7.720564 7.612672 7.452016 7.150967 7.135903 7.663596 7.383478 7.420033 6.474659 7.16392 6.913818 7.599517 7.907083 7.88268 7.436216 7.503047 7.3009 7.60295 7.678316 7.813876 D-erythro-D-galacto-octitol HMDB:HMDB29953 C 8H 18O 8 242.1 9.99 0 Lapachol_RT2 7.185441 7.088032 6.940713 7.69529 7.972932 7.301198 7.408434 7.140918 7.135903 7.27453 8.73497 7.420033 5.861641 7.377554 7.330025 7.09903 7.055339 6.927793 6.665587 8.652966 7.599886 8.581854 Lapachol_RT2 INCHIKEY:CIEYTVIYYGTCCI-UHFFFAOYSA-N C 15H 14O 3 242.1 10.1 0 DOPA sulfate 5.64933 6.829525 6.402142 5.940587 6.072473 6.667539 7.729395 8.41533 DOPA sulfate HMDB:HMDB02028 C 9H 11NO 7S 277 13.64 0.37 NCGC00347845-02![(2R,3S,4S,5S)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate_RT2 7.538527 7.719757 7.658839 7.41198 7.316499 NCGC00347845-02![(2R,3S,4S,5S)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate_RT2 INCHIKEY:IGKWMHUOBKCUQU-LTCOOKNTSA-N C 20H 20O 13 468.1 2.24 0.75 Isomyristicin_RT4 7.484019 7.400982 7.270359 7.506616 7.422271 7.351861 7.386372 6.326049 6.218933 7.567874 8.031313 7.528773 7.796874 7.381381 5.352524 7.530613 7.821548 6.849063 7.050555 6.934108 7.075674 Isomyristicin_RT4 HMDB:HMDB35275 C 11H 12O 3 192.1 7.56 0.26 N2-Monodes-methylnizatidine_RT2 6.684146 8.018047 8.105406 6.009449 N2-Monodes-methylnizatidine_RT2 HMDB:HMDB61168 C 11H 19N 5O 2S 2 317.1 10.88 0.11 5,7-Dihydroxy-8-methoxy-3,4'-diprenyloxyflavone 7.18217 6.43355 7.469027 7.476508 7.578794 8.465399 8.473828 9.094962 7.204311 7.288926 7.201628 5,7-Dihydroxy-8-methoxy-3,4'-diprenyloxyflavone INCHIKEY:MOGCFWQNDOTUML-UHFFFAOYSA-N C 26H 28O 7 452.2 8.66 0 Picolinic acid_RT6 7.146075 7.414548 7.658137 7.153648 7.332094 7.35011 7.410801 8.019091 8.004979 7.572984 7.419857 8.005649 7.133235 7.257681 7.166912 7.616083 7.747451 7.265488 7.525454 7.619885 7.407089 7.380135 7.64486 7.570892 Picolinic acid_RT6 CASNO:98-98-6 C 6H 5NO 2 123 10.14 0.03 7'-Carboxy-alpha-chromanol_RT11 8.382688 7'-Carboxy-alpha-chromanol_RT11 HMDB:HMDB12848 C 21H 32O 4 348.2 26.34 0.34 Longistylin C_RT3 7.139988 7.49156 Longistylin C_RT3 HMDB:HMDB38544 C 20H 22O 278.2 7.2 0.4 Hildgardtene_RT1 7.203018 7.219328 6.833074 6.872905 6.993397 6.782414 7.155963 7.021348 7.185478 7.185556 7.352989 7.276267 6.248918 7.707335 7.131501 7.230509 5.092771 6.975583 7.450201 7.355986 7.151185 Hildgardtene_RT1 INCHIKEY:VVPMOJMAMXGTAR-ZENAZSQFSA-N C 21H 20O 3 320.1 7.23 0.21 4,7-Didehydroneophysalin B_RT3 8.094783 4,7-Didehydroneophysalin B_RT3 HMDB:HMDB39695 C 28H 28O 9 508.2 9.1 0.34 1-Isothiocyanato-7-(methylthio)heptane_RT2 8.617613 8.645792 8.495037 8.3717 8.368005 8.520913 8.514828 8.327978 8.532948 8.463719 8.454579 8.471298 8.425545 8.602484 8.201201 8.37117 8.451108 8.321559 1-Isothiocyanato-7-(methylthio)heptane_RT2 HMDB:HMDB38440 C 9H 17NS 2 203.1 3.31 0.52 Quercetin 5,3',4'-trimethyl ether 3-galactosyl-(1->2)-rhamnoside-7-rhamnoside_RT1 7.003156 7.577005 6.919846 7.388494 7.485878 5.633864 5.695257 7.288318 7.554308 8.099854 7.58148 6.086911 5.822212 Quercetin 5,3',4'-trimethyl ether 3-galactosyl-(1->2)-rhamnoside-7-rhamnoside_RT1 INCHIKEY:SPHYILLAWJQCEK-HJXDNURLSA-N C 36H 46O 20 798.3 8.71 0.06 Vemurafenib (PLX4032) 7.278636 7.013372 5.837466 7.138466 6.617732 6.950585 6.069187 Vemurafenib (PLX4032) INCHIKEY:GPXBXXGIAQBQNI-UHFFFAOYSA-N C 23H 18ClF 2N 3O 3S 489.1 7.01 0.03 MLS001148081-01!IDAZOXAN HYDROCHLORIDE_RT2 7.430468 7.380507 7.457741 7.395557 7.341004 MLS001148081-01!IDAZOXAN HYDROCHLORIDE_RT2 INCHIKEY:MYUBYOVCLMEAOH-UHFFFAOYSA-N C 11H 13ClN 2O 2 240.1 1.69 0.34 trans-4-methoxy-4'-nitrostilbene oxide_RT2 6.834147 7.468383 7.036789 7.459761 6.781591 7.704396 7.600398 7.716877 7.74961 7.255274 7.152366 7.520025 6.958883 6.91358 6.660891 7.81702 7.844843 8.029889 6.858673 7.305304 6.997874 7.435994 7.640372 7.556674 trans-4-methoxy-4'-nitrostilbene oxide_RT2 INCHIKEY:CTPLJPLKYKCNAY-GJZGRUSLSA-N C 15H 13NO 4 271.1 10.12 0.11 5,6-Isopropylidene-L-ascorbic acid_RT3 7.326713 6.989855 8.050929 6.676178 7.468934 7.642898 6.33034 7.624747 7.688587 7.640278 7.343722 7.196084 7.396703 6.84429 6.728823 6.900759 6.233256 5,6-Isopropylidene-L-ascorbic acid_RT3 CASNO:15042-01-0 C 9H 12O 6 216.1 9.26 0 Trp-CysS-SCys-Trp_RT5 8.222222 8.433955 7.816595 8.224551 8.320438 7.892647 8.245641 7.786623 Trp-CysS-SCys-Trp_RT5 INCHIKEY:UUSUGJYBKMOCDB-UHFFFAOYSA-N C 28H 32N 6O 6S 2 612.2 10.42 0.03 2S-amino-pentanoic acid_RT9 8.59541 8.304572 7.622315 5.899178 9.108649 8.763131 9.39179 8.26883 6.822864 2S-amino-pentanoic acid_RT9 INCHIKEY:SNDPXSYFESPGGJ-BYPYZUCNSA-N C 5H 11NO 2 117.1 13.11 1 Pulcherosine_RT2 8.023201 7.791202 7.965334 7.952661 7.951493 7.862036 7.65344 7.97419 7.462044 7.218895 8.313273 8.047696 8.257982 7.952649 6.745408 7.928061 7.765107 7.563676 7.315225 7.377906 7.325531 8.14669 7.778273 8.082831 Pulcherosine_RT2 HMDB:HMDB40703 C 27H 29N 3O 9 539.2 7.15 0.6 antiogenin_RT1 7.713431 7.037642 7.287532 7.075821 6.393314 6.051712 6.930597 antiogenin_RT1 INCHIKEY:ULRMPWVHLRZNOY-CFVFHYIWSA-N C 23H 34O 6 406.2 1.45 0.3 Plastoquinone 3 7.900896 7.545404 8.198294 7.805326 8.037451 8.087626 7.16803 6.802493 7.143776 6.417358 5.702596 7.019748 7.365345 8.063636 8.167257 8.449566 7.982703 7.66223 7.526455 8.044448 7.979656 7.889728 7.339171 6.898092 Plastoquinone 3 HMDB:HMDB33786 C 23H 32O 2 340.2 9.69 0 1,4-Benzodioxin-2(3H)-one_RT1 6.823331 7.370856 7.61232 7.70251 7.288023 6.16462 7.37038 5.878128 7.471385 7.701307 8.192534 5.973886 7.735227 5.881876 7.632622 7.851054 5.401322 7.199798 7.273149 7.525496 1,4-Benzodioxin-2(3H)-one_RT1 HMDB:HMDB40528 C 8H 6O 3 150 7.79 0.05 3-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate_RT2 5.98761 4.978812 5.757193 6.339025 7.791013 7.691093 7.353471 7.983757 7.368167 7.072306 6.763434 6.77418 6.663919 7.330697 7.531133 7.366576 5.607385 6.712512 3-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate_RT2 INCHIKEY:UCAIEVHKDLMIFL-UHFFFAOYSA-N C 14H 17ClN 4S 308.1 9.73 0.03 3-Oxooctanoic acid glycerides 6.593364 5.672944 5.765676 6.998167 6.74663 6.889038 6.764784 7.034223 6.051178 7.558938 9.425601 9.310354 6.271998 6.488518 6.30911 6.380932 6.921584 6.962953 6.331754 3-Oxooctanoic acid glycerides HMDB:HMDB39845 C 11H 21O 6 249.1 10.09 0 2-O-Methylcytosine_RT3 8.603435 8.604664 7.987916 8.573025 8.640765 8.148842 8.762986 8.73734 7.873147 8.603145 8.655198 8.383224 8.081284 8.662368 8.601406 8.318692 8.785698 8.776885 8.575786 8.719102 8.249661 8.629759 7.932366 8.54993 2-O-Methylcytosine_RT3 HMDB:HMDB04339 C 5H 7N 3O 125.1 8.18 0.97 Cluster of Azidocillin_RT2 5.669063 7.681746 8.003953 7.938624 9.251314 7.795018 8.282175 7.909467 8.668862 8.874225 8.265411 5.350522 8.718711 9.125939 7.885459 8.830115 7.849455 7.349177 9.048761 7.790079 7.552878 7.980359 6.095243 7.986197 Cluster of Azidocillin_RT2 HMDB:HMDB15685 C 16H 17N 5O 4S 375.1 9.52 0.5 Azidocillin_RT2 5.669063 7.681746 8.003953 7.938624 9.251314 7.795018 8.282175 7.909467 8.668862 8.874225 8.265411 5.350522 8.718711 9.125939 7.885459 8.830115 7.849455 7.349177 9.048761 7.790079 7.552878 7.980359 6.095243 7.986197 Azidocillin_RT2 HMDB:HMDB15685 C 16H 17N 5O 4S 375.1 9.52 0.5 1-(4-(4-Methoxyphenyl)-5-(1-naphthylimino)-4,5-dihydro-1,3,4-thiadiazol-2-yl)ethanone_RT2 8.265411 7.552878 1-(4-(4-Methoxyphenyl)-5-(1-naphthylimino)-4,5-dihydro-1,3,4-thiadiazol-2-yl)ethanone_RT2 CASNO:298218-48-1 C 21H 17N 3O 2S 375.1 9.19 0.42 Cluster of Gynocardin 7.704963 8.136272 8.174001 8.053883 8.086438 8.168609 7.293027 7.569487 7.359337 7.16146 7.301583 6.191636 7.402153 7.832181 8.014315 7.638843 7.674827 7.781581 7.534133 7.095784 7.065931 6.257203 Cluster of Gynocardin HMDB:HMDB29913 C 12H 17NO 8 303.1 9.4 0.01 Gynocardin 7.223315 6.413207 5.177564 7.467412 6.780488 6.452545 Gynocardin HMDB:HMDB29913 C 12H 17NO 8 303.1 9.4 0.38 MLS001076354-01! 6.049472 6.562242 7.228626 7.293027 7.569487 7.359337 7.076045 7.301583 6.063166 6.966763 6.00964 6.689427 7.493306 7.44988 6.983748 7.065931 6.257203 MLS001076354-01! INCHIKEY:OFBIFZUFASYYRE-UHFFFAOYSA-N C 15H 14FN 3O 3 303.1 9.15 0.27 305-03-3_RT4 7.704963 8.132702 8.163251 7.983539 8.086438 8.168609 5.393746 7.203588 7.825597 7.993258 7.638843 7.674827 305-03-3_RT4 INCHIKEY:JCKYGMPEJWAADB-UHFFFAOYSA-N C 14H 19Cl 2NO 2 303.1 9.79 0 (E)-2-(2-Octenyl)cyclopentanone_RT3 8.504227 (E)-2-(2-Octenyl)cyclopentanone_RT3 HMDB:HMDB38897 C 13H 22O 194.2 18.49 0.34 Protohypericin 6.152572 6.311908 7.088366 7.651562 7.307083 7.011672 6.844826 6.457792 7.215056 5.464607 5.90273 Protohypericin HMDB:HMDB34180 C 30H 18O 8 506.1 9.61 0 S-Acetyldihydrolipoamide-E_RT4 7.498101 7.5042 7.74995 7.297626 7.46523 7.522783 7.647819 S-Acetyldihydrolipoamide-E_RT4 HMDB:HMDB06878 C 10H 19NO 2S 2 249.1 6.99 0 MLS001304095-01! 7.32219 7.332786 7.436876 6.373628 7.487951 7.328184 6.365835 6.845027 6.713873 7.129542 6.09257 6.977873 MLS001304095-01! INCHIKEY:HCBIBCJNVBAKAB-UHFFFAOYSA-N C 13H 21ClN 2O 2 272.1 8.42 0 Potassium 2-(1'-ethoxy) ethoxypropanoate_RT1 7.896151 7.959489 7.953576 7.979915 7.548419 7.924498 7.770984 7.8552 7.71656 7.998457 8.11516 8.125589 8.227892 8.449006 7.936975 7.8497 8.797151 8.001257 8.232056 Potassium 2-(1'-ethoxy) ethoxypropanoate_RT1 HMDB:HMDB37192 C 7H 13KO 4 200 7.95 0.59 4-Hydroxybenzeneacetonitrile 8.181922 4-Hydroxybenzeneacetonitrile HMDB:HMDB29757 C 8H 7NO 133.1 1.49 0.85 (-)-1(10),11-Eremophiladien-9beta-ol_RT11 8.06717 (-)-1(10),11-Eremophiladien-9beta-ol_RT11 INCHIKEY:DPDBSHAVHRQWMU-MYZSUADSSA-N C 15H 24O 220.2 12.74 0.85 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside 7.182358 6.924573 7.200243 7.110327 6.41718 7.174603 5.521846 5.447895 5.728062 5.225151 6.121601 6.47311 6.643672 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside HMDB:HMDB40353 C 19H 30O 10 418.2 8.66 0 Lymecycline 5.514981 7.457488 7.674489 7.431001 7.528758 7.557827 8.326565 6.437485 5.684701 6.121597 5.60288 5.332113 6.163967 6.956001 7.204469 7.557847 7.670728 8.019192 7.907602 Lymecycline HMDB:HMDB14401 C 29H 38N 4O 10 602.3 9.63 0 Dichotellate A_RT9 8.742265 Dichotellate A_RT9 INCHIKEY:OKHPUUNJBPCHEJ-CFDCDSIPSA-N C 26H 42O 4 418.3 18.02 0.34 Man-.beta.-(1,4)-Glc_RT9 8.20325 Man-.beta.-(1,4)-Glc_RT9 CASNO:28072-80-2 C 12H 22O 11 342.1 14.82 0.34 Hydroxypropionylcarnitine 7.153423 7.769448 7.615149 7.433824 7.659042 7.62563 8.06284 7.624948 8.452531 8.206381 8.335876 7.407866 7.995695 8.288726 8.346299 7.701701 6.112607 7.302998 7.704298 8.422895 8.111264 7.749043 8.31046 7.518637 Hydroxypropionylcarnitine HMDB:HMDB13125 C 10H 19NO 5 233.1 7.41 0.5 Cluster of Distichonic acid A_RT3 6.904838 6.807789 6.541545 7.664003 8.25371 Cluster of Distichonic acid A_RT3 HMDB:HMDB38752 C 10H 18N 2O 8 294.1 10.69 0.34 Distichonic acid A_RT3 8.25371 Distichonic acid A_RT3 HMDB:HMDB38752 C 10H 18N 2O 8 294.1 10.69 0.34 Rosoxacin_RT6 6.904838 6.807789 6.541545 7.664003 8.061151 Rosoxacin_RT6 HMDB:HMDB14955 C 17H 14N 2O 3 294.1 10.54 0.33 gamma-L-Glutamyl-L-methionine sulfoxide_RT4 6.904838 6.807789 6.541545 7.664003 gamma-L-Glutamyl-L-methionine sulfoxide_RT4 HMDB:HMDB38613 C 10H 18N 2O 6S 294.1 10.39 0.1 Distichonic acid A_RT5 9.447079 9.419477 Distichonic acid A_RT5 HMDB:HMDB38752 C 10H 18N 2O 8 294.1 11.78 0.42 Artonin R 7.383256 8.634537 7.737739 9.95582 7.531087 7.619256 8.56951 Artonin R HMDB:HMDB41125 C 31H 30O 10 562.2 10.09 0.2 Sulfolithocholylglycine_RT2 7.377264 Sulfolithocholylglycine_RT2 HMDB:HMDB02639 C 26H 43NO 7S 513.3 2.84 0.34 7-Aminomethyl-7-carbaguanine_RT3 8.142224 8.430587 8.200717 8.437634 8.518805 8.09552 8.036251 8.067412 8.002573 8.220695 8.097887 8.105364 8.317278 8.483703 8.215649 8.158894 7.876856 8.158504 7.845808 7-Aminomethyl-7-carbaguanine_RT3 HMDB:HMDB11690 C 7H 9N 5O 179.1 7.38 0.64 Cluster of Moperone 7.250712 8.224796 8.507699 8.351338 8.75449 8.028795 7.231872 7.39165 7.5239 8.640152 8.415395 8.418579 8.351191 8.639923 8.417887 8.814758 8.489343 8.431686 7.820316 7.41752 7.099785 7.717242 8.642083 8.570156 Cluster of Moperone CASNO:1050-79-9 C 22H 26FNO 2 355.2 8.47 0.13 Moperone 6.233195 6.405795 6.221375 7.722596 5.690303 5.878294 6.935162 7.685814 7.552265 Moperone CASNO:1050-79-9 C 22H 26FNO 2 355.2 8.47 0.08 lysoPC(6:0) 7.250712 8.224796 8.507699 8.351338 8.75449 8.028795 7.231872 7.360399 7.489483 8.638493 8.316928 8.417767 8.351191 8.639923 8.417887 8.814758 8.489343 8.431686 7.820316 7.404788 6.598777 7.717242 8.591184 8.526341 lysoPC(6:0) HMDB:HMDB29207 C 14H 30NO 7P 355.2 8.47 0.2 (4-Methyl-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)methanone_RT2 6.006151 6.32581 6.221375 7.331217 5.375035 6.418839 7.091328 7.054014 (4-Methyl-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)methanone_RT2 CASNO:619294-47-2 C 25H 25NO 355.2 8.48 0.09 Viramune_RT2 7.136801 7.250638 7.586927 6.754139 6.799732 7.081985 6.110332 7.745387 7.335217 6.260217 Viramune_RT2 INCHIKEY:NQDJXKOVJZTUJA-UHFFFAOYSA-N C 15H 14N 4O 266.1 10.2 0.64 D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose_RT7 6.031356 7.804777 7.069887 6.014939 6.850145 7.7877 7.615885 7.46286 9.632409 7.041139 8.571651 D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose_RT7 HMDB:HMDB38663 C 10H 19NO 7 265.1 11.74 0.82 4-Thiouridine_RT2 7.559933 4-Thiouridine_RT2 CASNO:13957-31-8 C 9H 12N 2O 5S 260 13.89 0.34 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione_RT7 5.940641 7.87625 6.848001 8.054966 6.454291 8.677493 7.124301 8.149072 8.487967 6.923812 1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione_RT7 HMDB:HMDB31670 C 6H 10N 2O 3 158.1 13.3 0.75 N-.alpha.-(tert-Butoxycarbonyl)-L-Histidine_RT4 5.622326 8.208392 5.900408 6.008176 5.643524 6.526412 5.662412 6.570759 N-.alpha.-(tert-Butoxycarbonyl)-L-Histidine_RT4 CASNO:17791-52-5 C 11H 17N 3O 4 255.1 7.15 0.5 Procyanidin A1_RT6 8.884283 Procyanidin A1_RT6 CASNO:12798-56-0 C 30H 24O 12 576.1 14.05 0.34 Pristimerin_RT1 5.389701 5.313285 5.61928 6.910701 5.837113 5.655485 5.631533 5.469445 7.763241 Pristimerin_RT1 CASNO:1258-84-0 C 30H 40O 4 464.3 1.32 0.28 1-Methylguanosine_RT1 6.873621 5.767524 5.816562 6.084093 6.533233 7.013356 5.616541 5.156619 5.95654 6.353651 6.554753 5.528085 7.489489 6.154134 6.300941 6.710622 5.578984 1-Methylguanosine_RT1 HMDB:HMDB01563 C 11H 15N 5O 5 297.1 7.7 0.03 6,6-Dimethoxy-2,5,5-trimethyl-2-hexene_RT1 8.376681 8.357709 8.33352 8.517635 7.857336 8.432451 6.205995 7.895883 8.245379 8.179383 8.535701 8.231648 8.180196 8.555624 7.896542 7.025722 8.371155 8.434813 7.941428 8.036129 7.671642 8.195075 7.590207 7.51977 6,6-Dimethoxy-2,5,5-trimethyl-2-hexene_RT1 HMDB:HMDB36034 C 11H 22O 2 186.2 1.44 0.3 Gemifloxacin 6.390542 8.070438 5.489551 8.208544 8.30741 6.237727 7.245588 7.149302 7.5164 7.814373 7.891369 7.695611 7.700245 8.07122 8.088139 8.033992 8.296227 8.715265 8.475176 8.565123 8.579489 8.908363 Gemifloxacin HMDB:HMDB15286 C 18H 20FN 5O 4 389.1 10.13 0.02 Cinnamtannin D1_RT1 7.856828 6.754484 6.879901 7.470602 7.626114 6.934879 8.645829 8.47385 8.351249 8.177008 8.084571 7.714325 7.18847 Cinnamtannin D1_RT1 HMDB:HMDB37673 C 45H 36O 18 864.2 9.51 0.02 PIP(18:1(11Z)/16:0)_RT2 7.712085 PIP(18:1(11Z)/16:0)_RT2 HMDB:HMDB09958 C 43H 82O 16P 2 916.5 6.51 0.34 MLS001140708-01!1-[(2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoyl]piperidine-4-carboxylic acid_RT1 5.84982 7.864815 MLS001140708-01!1-[(2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoyl]piperidine-4-carboxylic acid_RT1 INCHIKEY:QSDALNKTMACYSH-KKSFZXQISA-N C 26H 28N 4O 6 492.2 8.81 0.87 Tolmetin glucuronide_RT1 7.509051 7.580659 7.334983 7.285359 7.675663 6.84215 6.476383 6.136084 6.974364 7.093792 7.515688 Tolmetin glucuronide_RT1 HMDB:HMDB42044 C 21H 23NO 9 433.1 9.64 0 Succinyladenosine_RT2 6.557149 7.447999 6.458761 5.386277 6.646167 6.909745 7.388999 6.707607 6.084959 6.442844 6.063132 6.355884 5.877708 Succinyladenosine_RT2 HMDB:HMDB00912 C 14H 17N 5O 8 383.1 10.01 0 PI(21:0/20:1(11Z))_RT3 7.960284 7.764867 7.61845 7.771504 7.819601 8.167726 7.985647 7.919685 7.016872 PI(21:0/20:1(11Z))_RT3 INCHIKEY:OLECBWBJGHIYFU-HHWDUSGLSA-N C 50H 95O 13P 934.7 9.23 0.47 6-Methoxymellein_RT3 7.261309 7.387123 7.394146 7.181606 7.192218 7.198631 7.404545 8.542528 7.681584 7.482885 8.129787 7.013104 7.222761 6.460407 8.216045 8.191188 8.229632 7.534628 7.199436 7.471927 6-Methoxymellein_RT3 HMDB:HMDB38510 C 11H 12O 4 208.1 7.09 0.75 Dolichyl diphosphate_RT2 7.316115 7.503141 7.310485 7.480354 7.498169 7.833182 7.750161 7.674447 7.495544 7.384544 7.9601 8.057468 8.137865 7.809726 7.365839 7.620586 7.567239 Dolichyl diphosphate_RT2 HMDB:HMDB01513 C 12H 26O 7P 2 344.1 8.33 0.03 Butyl propyl disulfide_RT10 8.430698 8.797394 8.405077 8.402725 8.365406 Butyl propyl disulfide_RT10 HMDB:HMDB33051 C 7H 16S 2 164.1 22.42 0.69 Oxalosuccinic acid_RT5 7.652187 Oxalosuccinic acid_RT5 HMDB:HMDB03974 C 6H 6O 7 190 16.15 0.34 Haloperidol glucuronide_RT2 7.266433 7.161643 6.983297 6.298123 6.367471 7.059032 7.60748 7.138693 7.17881 7.257834 6.095141 6.60044 6.790217 7.213583 7.17791 7.3301 6.542952 Haloperidol glucuronide_RT2 HMDB:HMDB60904 C 27H 31ClFNO 8 551.2 10.56 0.65 Uroporphyrin IV 5.859352 6.444926 6.643292 5.869496 7.033975 7.351287 7.359537 7.00102 7.115153 6.314596 7.71376 7.276045 7.147552 Uroporphyrin IV HMDB:HMDB00890 C 40H 38N 4O 16 830.2 10.37 0.24 Norclozapine_RT1 8.344246 8.499393 8.470611 8.737071 8.87542 7.14448 8.125814 8.376094 7.769854 9.047335 8.969846 9.227378 8.751296 9.554085 8.547276 9.381594 9.13061 Norclozapine_RT1 INCHIKEY:HESZUPIXRNZIOI-UHFFFAOYSA-N C 17H 17ClN 4 312.1 9.88 0 Cetirizine N-Oxide_RT2 7.08122 7.25596 7.258424 7.714501 7.670988 7.077676 6.795735 7.237098 6.694396 Cetirizine N-Oxide_RT2 INCHIKEY:IVDOUUOLLFEMJQ-UHFFFAOYSA-N C 21H 25ClN 2O 4 404.2 7.34 0.03 MLS000863288-01!Fluvoxamine maleate_RT2 7.744878 7.55227 7.50886 7.530222 7.851148 7.846006 7.700814 7.485461 7.666488 7.219071 7.585891 7.65323 7.660551 7.803624 7.809306 7.500598 7.537312 8.012924 7.874048 7.299238 7.288182 MLS000863288-01!Fluvoxamine maleate_RT2 INCHIKEY:LFMYNZPAVPMEGP-BTJKTKAUSA-L C 19H 23F 3N 2O 6 432.2 10.08 0.03 Vanillic acid 4-sulfate 6.061017 7.402394 6.587354 6.261737 7.41256 6.897716 7.608523 7.469565 7.779172 6.81153 8.149599 7.069103 7.068985 7.444214 7.555634 7.767491 7.303828 7.18666 7.386016 8.17159 8.050291 7.993379 7.524437 7.636502 Vanillic acid 4-sulfate HMDB:HMDB41788 C 8H 8O 7S 248 9.94 0.07 NCGC00347607-02!2-acetyl-4-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one 8.518929 6.8658 8.347269 7.323838 7.12653 6.827184 6.724216 6.651625 6.440266 6.772992 6.735377 7.880008 6.984135 6.772077 6.102015 6.922467 6.604061 6.68479 6.656979 6.547976 6.295013 6.285933 5.985313 6.390549 NCGC00347607-02!2-acetyl-4-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one INCHIKEY:PPRFIMGXDRYLGD-UHFFFAOYSA-N C 22H 26O 8 418.2 1.41 0.01 NCGC00380241-01!5-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one_RT6 7.868664 NCGC00380241-01!5-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one_RT6 INCHIKEY:DXBGTODWNFZHCD-LMXXTMHSSA-N C 16H 18O 8 338.1 10.59 0.34 Ramiprilat_RT2 6.277348 6.406537 6.485665 6.853227 6.949445 5.359121 6.060313 7.760684 6.626287 6.516417 7.328249 Ramiprilat_RT2 HMDB:HMDB60579 C 21H 28N 2O 5 388.2 9.39 0.04 Ganoderal B 6.478152 6.438646 6.264972 5.808641 5.904572 6.737333 7.040952 6.450678 5.61141 5.559148 7.475696 5.996056 7.337005 6.533245 7.454247 5.975895 Ganoderal B HMDB:HMDB36002 C 30H 46O 3 454.3 1.47 0.58 NCGC00169264-02!8-hydroxy-3-(4-hydroxypentyl)-3,4-dihydroisochromen-1-one 7.569118 8.34078 7.668588 7.509423 7.641914 7.521289 5.632899 7.072331 6.810181 8.22699 6.854023 6.820996 NCGC00169264-02!8-hydroxy-3-(4-hydroxypentyl)-3,4-dihydroisochromen-1-one INCHIKEY:JDIGWVAMJGGRBY-UHFFFAOYSA-N C 14H 18O 4 250.1 9.25 0 Ikarisoside E_RT1 6.627141 6.242012 5.377796 6.280633 5.412756 7.581668 6.646906 7.682037 7.65249 7.082919 6.807995 7.592357 7.400299 7.123139 7.426185 7.437359 7.494178 7.801569 Ikarisoside E_RT1 INCHIKEY:FRKNVAWDQIICIE-WYKWEXRFSA-N C 26H 26O 10 498.2 7.69 1 PS(12:0/20:5(5Z,8Z,11Z,14Z,17Z)) 6.278681 6.38425 5.167048 7.429343 6.539828 PS(12:0/20:5(5Z,8Z,11Z,14Z,17Z)) INCHIKEY:CQYDNNORIADLEH-LSHFLDIJSA-N C 38H 64NO 10P 725.4 2.52 0.61 Apigenin 7-(6''-malonylglucoside)_RT1 6.011968 7.166154 7.524399 7.51934 7.577363 6.395288 6.374139 Apigenin 7-(6''-malonylglucoside)_RT1 INCHIKEY:JXWAQRJFONLTSI-CFJLBEKGSA-N C 24H 22O 13 518.1 7.28 0.01 Phenylacetic acid-N-isopropylnortropine-ester methobromide_RT1 7.991729 7.763217 8.15023 7.998514 7.368897 7.41086 7.723517 6.049989 7.251874 8.571671 8.477242 8.352841 7.561172 6.774489 8.134489 6.336499 7.723135 Phenylacetic acid-N-isopropylnortropine-ester methobromide_RT1 HMDB:HMDB61176 C 27H 34BrNO 4 515.2 9.54 0 20:3(5Z,13Z,16Z)_RT1 6.578766 6.708269 6.61279 6.039063 6.242101 6.591846 6.084989 6.304053 7.195107 6.117857 5.8744 7.489327 20:3(5Z,13Z,16Z)_RT1 INCHIKEY:CTIYMRZSJKVQFR-RWDPQMMFSA-N C 20H 34O 2 306.3 1.38 0.03 9-Carboxymethoxymethylguanine 7.236274 7.345904 7.581653 7.204733 7.40513 7.491159 7.259498 7.301198 6.931301 6.839453 6.274286 6.77428 7.199917 7.326205 7.481759 7.380308 7.153331 7.263042 7.244528 6.86698 6.401917 6.141717 9-Carboxymethoxymethylguanine HMDB:HMDB60805 C 8H 9N 5O 4 239.1 11.28 0 Apiumoside_RT2 7.853767 5.286267 6.050141 5.950459 6.249161 Apiumoside_RT2 HMDB:HMDB39040 C 29H 30O 12 570.2 10.45 0.58 3-Oxo-1,8-octanedicarboxylic acid_RT2 7.310216 7.445572 7.521094 7.359845 7.549071 7.275756 6.357225 7.402426 7.375541 7.445583 7.093667 7.181482 7.272825 5.55574 6.032247 5.420994 3-Oxo-1,8-octanedicarboxylic acid_RT2 CASNO:114212-45-2 C 10H 16O 5 216.1 10.22 0 6'-Sialyllactose_RT1 6.942362 7.115741 7.371892 6.331145 7.118134 7.586873 6.824317 6.462185 7.762913 8.023832 7.696093 7.341354 7.316352 7.201115 6.567957 7.735766 7.001315 7.188274 8.30524 7.888165 8.120448 6'-Sialyllactose_RT1 HMDB:HMDB06569 C 23H 39NO 19 633.2 7.17 0.04 Gemcitabine_RT2 7.717961 Gemcitabine_RT2 CASNO:95058-81-4 C 9H 11F 2N 3O 4 263.1 10.68 0.34 Oxydemeton-methyl 7.252348 7.037307 6.757364 7.257278 7.139733 7.001058 7.051665 7.198249 7.47824 6.469718 6.18232 6.070941 7.173765 7.512271 7.802075 6.776972 7.298357 6.973636 6.523218 Oxydemeton-methyl CASNO:301-12-2 C 6H 15O 4PS 2 246 9.52 0.48 D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose_RT2 7.681139 7.759551 7.938436 7.302821 7.694051 7.897168 7.962476 D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose_RT2 HMDB:HMDB38663 C 10H 19NO 7 265.1 9.61 0.01 PE 36:4_RT1 8.290735 8.048862 8.275401 7.923431 8.236611 8.064627 8.240239 8.931557 8.490503 8.835874 8.512537 7.690655 8.533801 8.603331 8.428038 8.239182 8.362755 8.0742 8.838532 9.20058 8.658003 8.177073 8.248753 7.97999 PE 36:4_RT1 INCHIKEY:YCYYIBBQDIZBBD-AWJZPZCBNA-N C 41H 74NO 8P 739.5 0.85 0.31 PyroGlu-Trp_RT3 7.836257 7.808021 7.759772 6.281497 6.046228 6.350248 7.261214 7.449376 7.416682 5.718431 6.499838 5.584055 6.004932 PyroGlu-Trp_RT3 INCHIKEY:QMMASWWWQRGQQC-UHFFFAOYSA-N C 16H 17N 3O 4 315.1 10.06 0.54 MG(18:0/0:0/0:0)_RT2 6.818729 6.221687 7.513943 7.055821 6.983527 6.916223 6.092765 6.761333 7.307303 7.124543 7.066777 7.156801 7.32846 7.06606 MG(18:0/0:0/0:0)_RT2 HMDB:HMDB11131 C 21H 42O 4 358.3 2.66 0 2-hydroxymethylolanzapine_RT4 7.823966 7.767174 7.923618 6.108457 5.883104 7.533834 7.762686 8.361994 7.545374 6.724015 7.097795 6.520711 2-hydroxymethylolanzapine_RT4 HMDB:HMDB60987 C 17H 20N 4OS 328.1 9.7 0.48 Indomethacin morpholinylamide 7.274927 7.289058 7.516815 8.253736 7.599293 7.471627 6.959769 7.111196 7.56521 7.12134 5.838672 7.469203 7.41058 7.456838 7.335665 7.692096 7.391165 Indomethacin morpholinylamide CASNO:2854-32-2 C 23H 23ClN 2O 4 426.1 7.38 0 trans-Caffeic acid [apiosyl-(1->6)-glucosyl] ester 7.651649 7.437654 7.650233 7.368116 7.049499 7.283782 5.747278 6.94394 7.216478 7.593166 7.767308 6.990674 7.020083 7.482713 7.192423 5.7257 7.629622 7.666123 7.513253 7.417332 7.232087 5.537024 7.158888 7.290618 trans-Caffeic acid [apiosyl-(1->6)-glucosyl] ester HMDB:HMDB33694 C 20H 26O 13 474.1 10.7 0.42 Equisetin_RT1 5.631227 5.375482 5.387712 5.86284 5.358556 5.071462 7.794987 7.477552 7.439569 7.805143 7.656795 7.396008 7.14136 7.089834 7.320741 7.598226 7.310801 7.317854 7.724511 8.042866 7.85151 8.181824 8.027181 8.028672 Equisetin_RT1 CASNO:57749-43-6 C 22H 31NO 4 373.2 8.35 0 MLS002153347-01!NECA_RT2 5.796977 5.822257 5.696877 7.356241 7.291517 6.131676 6.142893 5.850561 6.305504 6.068733 6.17191 6.840082 6.599417 7.363844 MLS002153347-01!NECA_RT2 INCHIKEY:JADDQZYHOWSFJD-FLNNQWSLSA-N C 12H 16N 6O 4 308.1 10.38 0.77 Isoscutellarein 4'-methyl ether 8-(2''-sulfatoglucoside)_RT1 8.157444 8.398282 8.245845 8.482581 8.113455 8.109468 8.201705 7.953555 7.793517 8.092554 5.981399 Isoscutellarein 4'-methyl ether 8-(2''-sulfatoglucoside)_RT1 INCHIKEY:ICXGFKZMXFCHLZ-BNFARACKSA-N C 22H 22O 14S 542.1 1.42 0.03 3'-Hydroxyflavanone_RT4 8.526356 8.480721 8.708197 8.845942 8.743947 8.302604 8.19258 8.486152 8.458642 8.293572 8.80349 8.476537 8.539144 7.996417 8.324875 8.294292 8.469261 8.455603 3'-Hydroxyflavanone_RT4 CASNO:92496-65-6 C 15H 12O 3 240.1 10.55 0.67 Jamaicin_RT1 7.195571 6.742685 7.324364 5.036884 7.491939 7.480306 7.413703 5.567865 7.351965 6.716536 Jamaicin_RT1 INCHIKEY:WITLAWYGGVAFLU-UHFFFAOYSA-N C 22H 18O 6 378.1 8.04 0.14 MLS000069476-01!1-(2-PYRIMIDYL)PIPERAZINE DIHYDROCHLORIDE_RT1 7.605119 7.716395 7.507242 7.284934 6.453221 7.443444 6.825281 6.013621 7.468542 6.305178 7.401738 7.295755 6.987288 6.78464 7.561805 7.432616 7.371351 7.71589 5.898724 7.46071 7.716882 7.622273 MLS000069476-01!1-(2-PYRIMIDYL)PIPERAZINE DIHYDROCHLORIDE_RT1 INCHIKEY:NWJLHLTVRVTJGR-UHFFFAOYSA-N C 8H 13ClN 4 200.1 1.01 0.03 5,10-Methenyltetrahydrofolate_RT1 8.198961 7.874784 8.332865 8.280888 8.061026 7.893603 7.680106 7.664942 7.694779 5,10-Methenyltetrahydrofolate_RT1 INCHIKEY:MEANFMOQMXYMCT-ABLWVSNPSA-O C 20H 22N 7O 6 456.2 10.05 0.03 NCGC00179986-02!2-[[4-[2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]propanoic acid_RT2 5.383813 5.874505 5.292684 6.827764 8.226231 5.482402 6.446209 5.388453 NCGC00179986-02!2-[[4-[2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]propanoic acid_RT2 INCHIKEY:RBFOMTAWEHHDSX-TZHFLBFYSA-N C 36H 39NO 17 757.2 9.23 0.02 Xanthohumol D_RT2 6.601212 7.52696 7.45547 7.080222 8.289686 5.721464 6.797317 6.940495 7.398163 7.852275 7.458481 7.639712 8.185566 7.716502 7.349513 7.834563 7.800899 7.762717 Xanthohumol D_RT2 INCHIKEY:IIWLGOCXDBSFCM-RMKNXTFCSA-N C 21H 22O 6 370.1 8.53 0 Gly-Lys_RT2 7.349408 7.025422 7.194273 7.085208 7.523856 7.747057 7.430052 7.499751 7.380363 8.168443 7.768413 7.447056 7.439703 7.884016 7.702849 7.55465 8.053604 7.977291 7.331362 7.689531 7.462496 7.825973 7.764454 7.849626 Gly-Lys_RT2 INCHIKEY:IKAIKUBBJHFNBZ-UHFFFAOYSA-N C 8H 17N 3O 3 203.1 10.78 0.06 (S)-2,3,4,5-tetrahydropyridine-2-carboxylate_RT6 7.938313 8.093868 8.083874 8.117657 8.286493 8.330379 8.156064 8.130361 8.32215 7.829104 (S)-2,3,4,5-tetrahydropyridine-2-carboxylate_RT6 HMDB:HMDB59657 C 6H 9NO 2 127.1 13.21 0.63 Medicarpin 3-O-(6'-malonylgluclside)_RT3 7.957914 8.240446 7.997323 8.013782 8.310356 8.264123 7.668921 7.606381 7.846367 8.172084 7.845684 7.71716 8.027434 8.134612 7.994637 8.418028 8.723244 7.99434 8.094673 8.038092 7.727458 8.265492 8.415814 7.812832 Medicarpin 3-O-(6'-malonylgluclside)_RT3 INCHIKEY:BQAJKXKYTQTBDK-UHFFFAOYSA-N C 25H 26O 12 518.1 10.95 0.21 N'-((8-Hydroxy-2-quinolinyl)methylene)-3-phenylpropanohydrazide_RT3 8.640762 8.860247 8.344541 8.620428 8.69293 8.786388 8.395591 8.805364 8.609764 8.681086 8.127291 8.420105 8.794208 8.868613 9.022081 8.698849 8.667197 8.824497 8.649159 9.233435 8.92189 8.654595 8.564296 N'-((8-Hydroxy-2-quinolinyl)methylene)-3-phenylpropanohydrazide_RT3 CASNO:298218-44-7 C 19H 17N 3O 2 319.1 9.68 0.44 Marmesin rutinoside_RT2 6.043108 5.460942 6.296435 6.621687 7.513932 7.641641 7.61267 7.647857 7.47611 7.500208 7.379652 7.309547 7.573226 7.547546 7.516379 7.443019 7.790215 7.460133 8.073435 7.734271 Marmesin rutinoside_RT2 HMDB:HMDB41413 C 26H 34O 13 554.2 10.08 0.02 Vaccinoside_RT2 6.990163 7.175351 7.062985 6.967538 7.025093 5.678166 7.013231 7.422559 6.193494 Vaccinoside_RT2 HMDB:HMDB34733 C 25H 28O 13 536.2 7.09 0 Liquiritigenin 4'-O-apiosyl(1->2)-glucoside_RT3 8.054137 8.519152 8.932476 10.29491 8.477661 8.175025 8.063906 10.05486 8.284683 Liquiritigenin 4'-O-apiosyl(1->2)-glucoside_RT3 INCHIKEY:FTVKHUHJWDMWIR-RFYQBSPCSA-N C 26H 30O 13 550.2 10.24 0.77 Trp(Dioxidation)-Ala-Lys_RT2 6.794374 5.377633 6.743633 6.576738 5.738818 5.59933 5.588758 5.468158 6.551396 6.607997 7.085255 5.36895 Trp(Dioxidation)-Ala-Lys_RT2 INCHIKEY:MZDMNAQKBNRUTP-UHFFFAOYSA-N C 20H 29N 5O 6 435.2 8.65 0.12 Kaempferol 3-(2''-galloylglucoside)_RT3 9.594792 9.469754 9.580441 9.615098 9.386999 9.392526 8.947738 8.379447 8.628676 8.295132 7.571057 8.307235 9.215426 8.8442 9.091234 8.94996 9.060252 8.984819 8.619262 Kaempferol 3-(2''-galloylglucoside)_RT3 INCHIKEY:UWIQWJHBYRTKAL-PJXITAIUSA-N C 28H 24O 15 600.1 13.06 0 L-DOPA 3'-glucoside_RT1 8.102221 8.192583 7.736145 8.107458 7.634955 8.193583 8.428963 7.745187 L-DOPA 3'-glucoside_RT1 HMDB:HMDB29452 C 15H 21NO 9 359.1 9.19 0.02 1H-Indole-4-carboxaldehyde_RT2 7.527667 8.110077 8.405982 8.365062 8.14631 8.243787 8.834713 8.950644 8.687221 8.910303 9.195112 8.876242 8.245787 8.51363 8.495317 8.738811 8.691292 9.1356 9.090275 8.692755 8.685922 9.193623 9.139724 9.013908 1H-Indole-4-carboxaldehyde_RT2 CASNO:1074-86-8 C 9H 7NO 145.1 8.66 0 Occidentoside 8.404456 8.310436 7.832564 6.000629 8.081858 7.854543 8.105 7.365687 8.008784 7.140797 7.979884 7.205225 6.772216 7.154673 7.221458 6.576417 7.212024 5.950562 6.474692 7.459656 Occidentoside HMDB:HMDB30574 C 36H 32O 15 704.2 11.33 0.01 Benzene, isothiocyanato-_RT8 9.376683 Benzene, isothiocyanato-_RT8 CASNO:103-72-0 C 7H 5NS 135 17.78 0.85 Veranisatin C_RT3 7.861483 Veranisatin C_RT3 HMDB:HMDB31756 C 16H 20O 10 372.1 6.29 0.34 5-Methylthioribulose 1-phosphate 7.409582 7.225902 7.710793 7.684215 8.812687 8.853056 8.457987 8.995026 9.157987 9.192213 9.088096 8.988098 5-Methylthioribulose 1-phosphate HMDB:HMDB01299 C 6H 13O 7PS 260 11.4 0.34 Umanopterin_RT2 5.281457 5.382597 6.761267 7.114828 8.0844 7.427839 8.171098 7.358005 5.511703 7.993298 8.551276 7.726628 6.095392 6.485126 7.049176 8.361225 8.243387 6.070934 Umanopterin_RT2 HMDB:HMDB00877 C 9H 11N 5O 4 253.1 10.95 0.01 Cluster of E-3179_RT1 8.040174 8.191636 8.121996 8.037369 7.965437 7.97289 8.408719 8.196537 8.542645 8.280104 7.967518 8.326062 7.942354 7.956719 7.801756 8.092918 7.688665 8.143517 8.406723 8.276785 7.778101 8.151783 8.116529 8.006327 Cluster of E-3179_RT1 HMDB:HMDB13846 C 22H 21ClN 6O 420.1 8.51 0.1 E-3179_RT1 7.13814 7.325966 6.956959 7.071819 7.079073 6.169056 7.822084 7.717121 8.333492 7.997832 7.43997 7.490915 7.663046 7.713215 6.285337 7.536132 7.076346 7.997004 8.23357 8.16539 7.573907 7.568602 7.832405 7.693139 E-3179_RT1 HMDB:HMDB13846 C 22H 21ClN 6O 420.1 8.51 0.04 Flurbiprofen glucuronide_RT1 7.98203 8.128025 8.091232 7.987609 7.905003 7.966013 8.278514 8.021589 8.124937 7.959469 7.814602 8.257435 7.618458 7.589364 7.788327 7.951776 7.567093 7.600413 7.923664 7.63136 7.352257 8.020365 7.797908 7.717123 Flurbiprofen glucuronide_RT1 HMDB:HMDB60918 C 21H 21FO 8 420.1 8.05 0.01 7-Keto-8-aminopelargonic acid_RT2 7.318836 7.567412 6.843219 6.934983 7.326374 7.322266 7.376204 7.666615 7.688874 7.69062 7.672292 7.757048 7.406221 6.899075 7.303076 7.123545 7.145483 7.527083 7.646667 7.785556 7.498872 7.19898 7.560013 7.659769 7-Keto-8-aminopelargonic acid_RT2 CASNO:4707-58-8 C 9H 17NO 3 187.1 8.69 0.13 Benzoquinoneacetic acid_RT1 7.95265 7.922816 7.534743 8.052444 8.005215 8.057654 7.913685 7.898181 7.63381 7.146519 6.312324 Benzoquinoneacetic acid_RT1 HMDB:HMDB02334 C 8H 6O 4 166 3.76 0 3a,21-Dihydroxy-5b-pregnane-11,20-dione_RT1 7.944269 7.814902 7.817196 8.012988 7.973985 8.563648 8.020252 3a,21-Dihydroxy-5b-pregnane-11,20-dione_RT1 HMDB:HMDB06755 C 21H 32O 4 348.2 1.51 0.58 MLS002153292-01!R(+)-7-Hydroxy-DPAT hydrobromide159795-63-8_RT6 6.024988 6.348085 8.106197 5.397281 6.352441 MLS002153292-01!R(+)-7-Hydroxy-DPAT hydrobromide159795-63-8_RT6 INCHIKEY:ODNDMTWHRYECKX-UHFFFAOYSA-N C 16H 26BrNO 327.1 10.37 0.41 (3b,20R,22R)-3,20,27-Trihydroxy-1-oxowitha-5,24-dienolide 3-glucoside 7.069196 7.427968 (3b,20R,22R)-3,20,27-Trihydroxy-1-oxowitha-5,24-dienolide 3-glucoside HMDB:HMDB33573 C 34H 50O 11 634.3 7.83 0.4 Arg-Met-Lys 6.042348 7.368222 7.533482 7.779592 6.13001 6.911316 6.08363 5.392072 6.510005 Arg-Met-Lys INCHIKEY:NYDIVDKTULRINZ-UHFFFAOYSA-N C 17H 35N 7O 4S 433.2 1.27 0.02 Edulisin III_RT2 7.1214 6.94125 6.887984 6.793265 9.406531 7.113247 5.708917 6.585769 5.151673 6.867424 7.107286 6.534751 6.56144 7.070184 6.788721 6.636755 5.520716 Edulisin III_RT2 HMDB:HMDB41197 C 21H 24O 7 388.2 8.73 0.01 Gabapentin 7.35254 7.760519 6.810881 8.129133 7.467259 7.405746 5.528029 8.01248 Gabapentin CASNO:60142-96-3 C 9H 17NO 2 171.1 9 0 Cresotinic acid_RT6 7.305852 Cresotinic acid_RT6 CASNO:83-40-9 C 8H 8O 3 152 22.07 0.34 4-Acetamidobutanoate_RT8 8.801032 4-Acetamidobutanoate_RT8 HMDB:HMDB60265 C 6H 11NO 3 145.1 14.81 0.85 1-Acetoxy-2-hydroxy-16-heptadecen-4-one 7.834401 7.696424 7.382629 7.557095 7.62766 7.914822 7.061055 7.070259 7.354101 7.438883 7.611455 7.507276 7.466463 7.80204 7.41588 7.574507 7.872728 7.743368 7.50473 7.408947 7.524936 7.668606 7.792286 7.579095 1-Acetoxy-2-hydroxy-16-heptadecen-4-one INCHIKEY:MSSXBCMVFDVFJB-UHFFFAOYSA-N C 19H 34O 4 326.2 1.41 0.02 Allithiamine_RT2 10.21237 10.12259 10.61781 10.15562 10.50559 10.41534 9.477603 9.353256 9.843376 9.250784 9.353151 9.63124 9.761415 10.51129 10.36499 10.72779 10.35172 10.18504 9.972048 10.46438 10.46281 10.182 9.827253 9.51784 Allithiamine_RT2 HMDB:HMDB31758 C 15H 22N 4O 2S 2 354.1 9.69 0 N-.alpha.-(tert-Butoxycarbonyl)-L-Histidine_RT5 8.37464 8.305088 7.942161 8.331261 8.262785 8.049129 8.287416 8.45521 7.90065 8.233853 8.155164 7.932374 8.497109 8.41468 8.204549 7.610554 7.217427 7.10694 8.103581 8.331584 8.223671 7.841944 8.049361 7.996382 N-.alpha.-(tert-Butoxycarbonyl)-L-Histidine_RT5 CASNO:17791-52-5 C 11H 17N 3O 4 255.1 9.45 0.2 Xestoaminol C_RT1 7.348743 8.115607 7.761333 8.595752 Xestoaminol C_RT1 INCHIKEY:WMUMHAZHWIUBPN-UONOGXRCSA-N C 14H 31NO 229.2 1.44 0.88 Brassicanal A 6.298294 6.256345 6.275293 6.546744 6.887866 6.868074 6.752669 6.526266 6.895462 5.337327 6.366691 7.045757 7.132487 7.029877 7.166428 7.025438 6.685418 7.261245 7.308623 6.978646 Brassicanal A HMDB:HMDB38591 C 9H 7NOS 177 8.94 0 Silymonin_RT3 5.654662 6.650865 7.040248 7.101737 6.66851 8.460732 8.38537 7.911248 7.891906 8.774146 7.777775 7.576923 7.263273 6.936258 7.363848 7.025162 7.624206 8.206665 7.375165 8.088516 8.547863 Silymonin_RT3 HMDB:HMDB30585 C 25H 24O 9 468.1 10.02 0.03 2-Carboxyarabinitol 5-phosphate_RT2 7.871634 8.117557 7.636599 7.351412 7.415121 8.210102 7.249503 7.642785 7.784852 7.475823 6.569901 7.841019 7.661697 7.306489 7.884515 7.800064 8.088223 8.1014 8.070504 7.953085 7.509 7.518674 2-Carboxyarabinitol 5-phosphate_RT2 HMDB:HMDB40924 C 6H 13O 10P 276 10.45 0.01 Guibourtinidol-(4alpha->6)-catechin_RT1 5.649801 7.13936 6.822904 5.370998 7.455348 6.620393 7.440172 6.606407 6.587882 Guibourtinidol-(4alpha->6)-catechin_RT1 INCHIKEY:KTNXYFUXAOFFIX-VCVCDQQGSA-N C 30H 26O 10 546.2 8.53 0.02 MLS001075494-01!N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide_RT1 6.843836 6.869519 7.226207 7.092869 5.977574 6.67005 6.929651 7.05972 7.097364 7.144865 7.452362 6.028805 6.976011 7.031834 7.137373 7.572407 5.60269 MLS001075494-01!N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide_RT1 INCHIKEY:NHEMQBHHQZAHQY-HMTLIYDFSA-N C 26H 39N 5O 6S 549.3 7.58 0.04 Isorhamnetin 3-gentiobioside-7-glucoside 6.550534 8.31678 7.966968 Isorhamnetin 3-gentiobioside-7-glucoside INCHIKEY:LQPFCZMAURITGZ-QNLBSITOSA-N C 34H 42O 22 802.2 10.63 0.45 Tectorigenin 7-sulfate_RT1 6.07186 7.474257 Tectorigenin 7-sulfate_RT1 HMDB:HMDB41778 C 16H 12O 9S 380 2.31 0.36 3-Methyl-5-pentyl-2-furanundecanoic acid 7.744826 7.847733 7.983258 7.736374 7.947725 7.809667 7.894206 8.111021 8.066197 7.779902 7.66507 7.724738 8.290512 8.318181 8.205575 7.967093 7.836607 7.736557 7.983733 7.952978 7.869452 7.562542 7.278965 7.52008 3-Methyl-5-pentyl-2-furanundecanoic acid HMDB:HMDB31005 C 21H 36O 3 336.3 1.47 0 5-Megastigmen-7-yne-3,9-diol 3-glucoside_RT2 7.406786 7.290193 8.169828 6.969288 6.844325 7.76917 7.457616 5.685115 6.545138 5-Megastigmen-7-yne-3,9-diol 3-glucoside_RT2 HMDB:HMDB32842 C 19H 30O 7 370.2 2.56 0 Fukiic acid_RT2 7.722512 7.614152 7.655119 7.644506 7.749221 7.47497 7.147428 7.695371 7.702315 7.710125 7.633572 7.692999 6.819858 6.541968 7.04194 Fukiic acid_RT2 HMDB:HMDB29496 C 11H 12O 8 272.1 9.88 0 Prehumulinic acid 7.949553 7.646372 7.680547 7.396413 7.909431 7.5099 7.772252 8.217262 7.571415 8.264474 7.740383 8.031144 8.053834 7.950007 7.644613 7.367772 7.482948 7.009278 8.140541 8.195733 8.204733 6.933405 7.667496 7.152428 Prehumulinic acid HMDB:HMDB30148 C 16H 24O 4 280.2 0.92 0.28 PS 47:6_RT3 8.472309 8.166472 8.020742 7.251835 7.669999 PS 47:6_RT3 INCHIKEY:LAXLUENHSRTZDN-LSPVHVKBNA-N C 53H 92NO 10P 933.6 9.36 0.69 4-Mercaptobutyl glucosinolate_RT3 7.674128 4-Mercaptobutyl glucosinolate_RT3 HMDB:HMDB39895 C 11H 21NO 9S 3 407 10.85 0.34 Myricetin 3-O-(4''-O-acetyl-2''-O-galloyl)-alpha-L-rhamnopyranoside_RT2 6.637458 7.19803 7.007317 7.045524 5.666525 6.059111 6.82933 5.737542 5.407964 7.410103 7.267258 7.336679 7.216483 7.31065 7.185798 7.178185 7.972528 7.349564 7.340158 Myricetin 3-O-(4''-O-acetyl-2''-O-galloyl)-alpha-L-rhamnopyranoside_RT2 INCHIKEY:PYGGSPJDJQBCNV-SQBBWYHYSA-N C 30H 26O 17 658.1 8.66 0 Xanthotoxol glucoside_RT1 5.726624 6.585953 7.882805 5.514906 5.678632 5.807866 7.890676 7.95124 Xanthotoxol glucoside_RT1 HMDB:HMDB38626 C 17H 16O 9 364.1 2.59 0 Primflaside 7.354981 7.737059 7.487514 7.048234 7.432048 7.924283 5.702913 7.029163 6.911204 6.946307 7.240015 7.198228 Primflaside INCHIKEY:AYMOCTZRRTZPKB-KFPKLWJASA-N C 31H 36O 20 728.2 10.31 0 5,6-Dimethoxysterigmatocystin 7.464544 7.390889 7.708477 7.418964 7.63151 7.649989 6.993187 7.358722 7.075174 8.080092 7.461352 6.754381 7.102181 7.637868 7.381231 7.368017 7.264805 8.202532 7.298886 7.316919 7.586332 7.691546 7.451077 5,6-Dimethoxysterigmatocystin HMDB:HMDB30592 C 20H 16O 8 384.1 8.8 0.5 Beta-D-Galactose_RT7 8.269091 Beta-D-Galactose_RT7 HMDB:HMDB03449 C 6H 12O 6 180.1 11.65 0.85 Canesceol_RT8 8.453265 Canesceol_RT8 HMDB:HMDB34084 C 29H 44O 11 568.3 24.47 0.34 17-Phenyl trinor prostaglandin A2_RT1 8.688519 7.607256 8.241499 7.442883 8.299901 9.00298 8.063572 8.762631 8.355275 7.657951 8.869531 8.834755 7.998285 7.837113 7.912089 6.584396 7.627586 5.599902 17-Phenyl trinor prostaglandin A2_RT1 CASNO:38315-51-4 C 23H 28O 4 368.2 1.72 0.01 PI(P-20:0/12:0)_RT3 8.257615 PI(P-20:0/12:0)_RT3 INCHIKEY:BAGJEIBGNQBMGZ-OAMTVNCLSA-N C 41H 79O 12P 794.5 8.71 0.85 GlcCer(d16:2(4E,6E)/20:0(2OH))_RT2 5.774066 6.970874 7.411577 6.12581 GlcCer(d16:2(4E,6E)/20:0(2OH))_RT2 INCHIKEY:GWHVZSJNUDYHRT-RMGBSTHUSA-N C 42H 79NO 9 741.6 2.16 0.22 Verbasoside_RT3 6.621869 6.29951 6.877488 6.152398 6.214062 6.280481 5.807076 6.728294 6.990455 5.591857 7.098281 7.902515 6.925821 5.826978 7.074064 8.130814 7.612564 6.51687 Verbasoside_RT3 HMDB:HMDB39233 C 20H 30O 12 462.2 7.37 0.23 16,17-DiHDPE_RT1 8.338331 8.453571 8.476588 8.377043 8.516102 8.5922 16,17-DiHDPE_RT1 INCHIKEY:YXQCSWUATWXVGK-ZYADFMMDSA-N C 22H 34O 4 362.2 1.54 0.17 Cluster of (6R)-5,10-methylenetetrahydrofolic acid_RT2 8.35632 8.612324 8.51053 8.538727 8.786425 8.788284 9.935065 8.785732 9.29419 9.125393 8.929244 8.74253 9.057406 8.811203 8.63012 8.793236 8.885288 8.993373 9.026601 8.450737 8.851232 8.47776 8.603993 8.452081 Cluster of (6R)-5,10-methylenetetrahydrofolic acid_RT2 INCHIKEY:QYNUQALWYRSVHF-OLZOCXBDSA-N C 20H 23N 7O 6 457.2 9.72 0.01 (6R)-5,10-methylenetetrahydrofolic acid_RT2 8.35632 8.612324 8.51053 8.538727 8.786425 8.788284 9.170334 8.785732 9.29419 9.125393 8.929244 8.508578 9.057406 8.811203 8.63012 8.793236 8.885288 8.993373 9.026601 8.450737 8.851232 8.47776 8.437204 8.281232 (6R)-5,10-methylenetetrahydrofolic acid_RT2 INCHIKEY:QYNUQALWYRSVHF-OLZOCXBDSA-N C 20H 23N 7O 6 457.2 9.72 0.01 MLS001158165-01!(2S)-1-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]pyrrolidine-2-carboxylic acid_RT2 9.853149 MLS001158165-01!(2S)-1-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]pyrrolidine-2-carboxylic acid_RT2 INCHIKEY:CNIQBOIAFPJSOT-KRWDZBQOSA-N C 25H 31NO 7 457.2 9.61 0.34 Polyethylene, oxidized_RT2 6.864624 6.815392 7.23579 5.063178 7.000031 6.874921 7.169028 7.391222 6.694408 7.026946 7.12802 7.29116 7.719097 6.150197 6.423613 Polyethylene, oxidized_RT2 HMDB:HMDB32472 C 12H 20O 5 244.1 8.5 0 Cluster of Rutacultin_RT2 7.41163 7.733692 5.256201 8.437591 8.438222 5.71492 6.261818 7.123043 6.452516 5.74803 5.869443 6.909945 6.187257 6.693933 8.471158 6.445423 6.908725 7.1888 6.728367 8.740585 5.405999 5.832918 Cluster of Rutacultin_RT2 HMDB:HMDB34132 C 16H 18O 4 274.1 9.39 0.91 Rutacultin_RT2 7.41163 7.733692 5.256201 8.437591 8.438222 5.71492 6.261818 7.123043 6.452516 5.74803 5.869443 6.909945 6.187257 6.693933 8.471158 6.445423 6.908725 7.1888 6.728367 8.740585 5.405999 5.832918 Rutacultin_RT2 HMDB:HMDB34132 C 16H 18O 4 274.1 9.39 0.91 Acetamide, N-[2-amino-6-[[(4-fluorophenyl)methyl]-amino]-3-pyridinyl]-_RT2 7.41163 7.733692 5.256201 7.47365 7.421726 5.71492 6.261818 7.123043 6.452516 5.869443 6.909945 6.173177 6.693933 7.199991 6.381053 6.908725 7.151925 6.662373 6.656042 Acetamide, N-[2-amino-6-[[(4-fluorophenyl)methyl]-amino]-3-pyridinyl]-_RT2 CASNO:88874-11-7 C 14H 15FN 4O 274.1 9.36 0.6 15(R)-Methylprostaglandin A2_RT5 9.735058 9.701475 9.687307 15(R)-Methylprostaglandin A2_RT5 CASNO:96440-68-5 C 21H 32O 4 348.2 18.67 0.72 Dutasteride_RT2 7.321534 7.199835 7.538342 7.200501 7.485632 7.533777 8.191843 7.970395 7.443048 8.015607 8.40095 8.013238 7.387173 7.583925 7.307793 7.914963 7.957714 8.055471 7.345692 8.031796 7.267512 8.029171 7.660774 7.834491 Dutasteride_RT2 HMDB:HMDB15258 C 27H 30F 6N 2O 2 528.2 9.9 0.02 PI(22:0/19:1(9Z))_RT1 7.405562 6.843171 6.489807 6.36076 6.09652 6.044198 6.468499 PI(22:0/19:1(9Z))_RT1 INCHIKEY:DCOFHAUBEVGEFC-VYEGMPNNSA-N C 50H 95O 13P 934.7 1.51 0.61 Cys-Glu-Lys 7.555343 7.640799 7.889978 7.518474 7.945051 7.708529 7.964293 7.721992 7.791173 7.685867 7.927515 7.829073 5.650325 5.89574 5.840161 5.293328 Cys-Glu-Lys INCHIKEY:MUZAUPFGPMMZSS-UHFFFAOYSA-N C 14H 26N 4O 6S 378.2 8.61 0 Pimentol_RT1 6.680668 7.200866 Pimentol_RT1 HMDB:HMDB35442 C 23H 26O 12 494.1 8.23 0.39 Phthalic anhydride_RT3 7.973837 Phthalic anhydride_RT3 CASNO:85-44-9 C 8H 4O 3 148 2.71 0.34 Gravacridonediol methyl ether_RT1 6.916042 7.270833 6.700506 7.05206 7.386524 7.307187 7.338032 7.817595 8.082778 7.692717 7.711831 7.421382 8.0465 8.587805 8.366046 7.607806 7.884573 8.142724 7.778332 Gravacridonediol methyl ether_RT1 HMDB:HMDB29327 C 20H 21NO 5 355.1 8.66 0.42 Glycerol tribenzoate_RT2 7.280147 7.559708 7.695602 7.635648 7.369276 7.998147 8.469732 8.122437 7.861213 7.780124 7.306558 Glycerol tribenzoate_RT2 HMDB:HMDB29556 C 24H 20O 6 404.1 9.07 0.45 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate_RT2 9.335767 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate_RT2 HMDB:HMDB32422 C 10H 15NO 2S 213.1 4.67 0.34 Quercetin 3-(2-galloylglucoside)_RT5 8.341578 7.912056 Quercetin 3-(2-galloylglucoside)_RT5 HMDB:HMDB37367 C 28H 24O 16 616.1 14.95 0.39 Viscutin 1_RT2 8.100446 8.207682 7.852071 8.335367 8.529792 8.416581 6.159056 5.482273 Viscutin 1_RT2 INCHIKEY:TXPZFODNQVHXLF-RLFCAORJSA-N C 27H 26O 11 526.1 7.23 0.04 Okanin 4-methyl ether 3'-(6''-acetylglucoside)_RT2 7.601381 7.444305 7.66529 8.012739 7.757442 Okanin 4-methyl ether 3'-(6''-acetylglucoside)_RT2 INCHIKEY:XXOXVVPQGPERBF-ZDGYPDRMSA-N C 24H 26O 12 506.1 7.29 0.5 Methyl 2,3-dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid_RT2 6.788968 6.510041 6.454081 7.435682 8.490402 6.281682 5.50274 7.179661 5.654478 5.612377 6.427259 Methyl 2,3-dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid_RT2 HMDB:HMDB38942 C 11H 11NO 5 237.1 9.34 0.04 Gatifloxacin_RT3 7.330708 7.049747 7.171641 7.266338 7.266983 7.75023 6.541418 5.594425 7.009752 9.928816 7.012647 7.757238 8.035641 8.110168 7.26024 7.410732 7.423899 7.275522 6.86538 5.471565 Gatifloxacin_RT3 HMDB:HMDB15178 C 19H 22FN 3O 4 375.2 10.16 0 7-Hydroxyamoxapine_RT1 7.866809 7.900351 7.751414 7.760223 7.488104 7.591466 6.743698 6.824535 5.86933 7.213301 7.904027 7.362916 7.810636 7.231055 6.608572 7.390626 6.94388 7.367974 7.081187 5.926 7-Hydroxyamoxapine_RT1 HMDB:HMDB60799 C 17H 16ClN 3O 2 329.1 8.12 0 N-Acetyl-S-(N-methylcarbamoyl)cysteine_RT2 7.61311 7.476158 7.670076 7.625689 7.7484 7.667355 7.789365 N-Acetyl-S-(N-methylcarbamoyl)cysteine_RT2 HMDB:HMDB41942 C 7H 12N 2O 4S 220.1 9.44 0 Cyclobrassinin 5.289889 4.985116 7.082825 6.926042 6.990793 6.982158 7.195705 6.997645 4.69109 5.81965 6.185545 6.498332 5.599857 5.69708 6.099178 Cyclobrassinin HMDB:HMDB33352 C 11H 10N 2S 2 234 9.22 0 Cyanidin 3-robinobioside_RT2 7.446795 8.516882 Cyanidin 3-robinobioside_RT2 INCHIKEY:USNPULRDBDVJAO-PEMDMFRYSA-O C 27H 31O 15 595.2 10.52 0.37 PTH-valine_RT2 7.604459 7.89929 6.472025 5.92245 7.728421 6.602818 6.288715 7.360321 7.803293 7.422958 8.278522 6.354828 7.183825 7.370896 5.740683 5.889183 6.464532 PTH-valine_RT2 CASNO:4333-20-4 C 12H 14N 2OS 234.1 9.35 0.01 Kuwanon L 7.195326 Kuwanon L HMDB:HMDB30121 C 35H 30O 11 626.2 6.48 0.34 10E,12E,14E-Hexadecatrienal_RT6 9.256121 10E,12E,14E-Hexadecatrienal_RT6 INCHIKEY:QXMRYABYXKUWCX-ICDJNDDTSA-N C 16H 26O 234.2 18.57 0.34 Pelargonidin 3-(6''-malonylglucoside)-5-glucoside_RT1 6.942728 7.539521 7.687438 6.947379 7.597309 6.952007 Pelargonidin 3-(6''-malonylglucoside)-5-glucoside_RT1 INCHIKEY:BISLCTUMMICQQR-VGIJTUILSA-O C 30H 33O 18 681.2 8.88 0.01 S-2-Propenyl 2-propene-1-sulfonothioate 6.546491 5.98314 7.30809 S-2-Propenyl 2-propene-1-sulfonothioate HMDB:HMDB39940 C 6H 10O 2S 2 178 13.62 0.19 NCGC00179942-02![4,5-dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 3,4,5-trihydroxybenzoate 5.828441 7.093681 7.272401 6.745547 5.342191 7.583643 7.5989 7.676781 NCGC00179942-02![4,5-dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 3,4,5-trihydroxybenzoate INCHIKEY:JLKWLPLEMBUFOD-UHFFFAOYSA-N C 26H 24O 14 560.1 10.4 0 3-Methylpimelic acid_RT7 7.809912 8.34442 7.982395 3-Methylpimelic acid_RT7 HMDB:HMDB59757 C 8H 14O 4 174.1 9.05 0.14 5,2',3'-Trimethoxyflavanone_RT1 6.487764 6.614367 6.434423 5.963394 6.416431 5.997553 6.629335 6.546007 6.547429 6.599878 6.274688 6.95957 7.492476 5.96425 6.035294 6.513574 6.505912 6.402975 6.6689 6.828702 6.022676 6.274195 6.260818 6.390867 5,2',3'-Trimethoxyflavanone_RT1 INCHIKEY:HLDKSMAKRMIKKX-UHFFFAOYSA-N C 18H 18O 5 314.1 1.45 0.68 Deutzioside pentaacetate 7.432949 7.428247 7.32347 6.379927 6.596562 7.398116 7.300344 7.011271 Deutzioside pentaacetate INCHIKEY:CZTGVICQDJFDKK-OIQLKJBESA-N C 25H 32O 14 556.2 8.17 0 Disperse Blue 1_RT1 6.229136 7.263608 8.714134 7.52659 7.527349 8.194882 7.86372 8.889705 7.912489 8.606509 8.281617 8.245919 7.838734 6.772207 7.167519 6.85127 7.31257 5.934223 8.431585 8.269002 8.303288 8.516875 8.946501 7.883923 Disperse Blue 1_RT1 CASNO:2475-45-8 C 14H 12N 4O 2 268.1 1.37 0.32 dehydronifedipine_RT2 7.204374 dehydronifedipine_RT2 HMDB:HMDB61041 C 17H 16N 2O 6 344.1 11.39 0.34 Trp-Met_RT1 7.635974 7.175973 Trp-Met_RT1 INCHIKEY:BVZABQIRMYTKCF-UHFFFAOYSA-N C 16H 21N 3O 3S 335.1 8.15 0.03 PE(20:3(5Z,8Z,11Z)/18:0) 7.866122 7.867773 8.01198 7.71644 7.89778 7.522 6.401136 6.734777 6.539 7.152058 6.134404 6.142038 8.005513 7.775708 7.940083 7.425062 7.020106 7.475935 7.471547 7.649631 6.440586 6.133415 PE(20:3(5Z,8Z,11Z)/18:0) HMDB:HMDB09321 C 43H 80NO 8P 769.6 1.45 0 Castamollissin_RT1 7.684065 8.008099 7.736139 6.669691 7.79784 7.560271 Castamollissin_RT1 HMDB:HMDB38888 C 20H 20O 13 468.1 1.46 0.03 3'-CMP 5.377643 6.479146 6.997819 5.912708 6.745983 7.04137 6.239789 8.686056 6.16356 7.845137 6.591855 7.357309 7.06252 6.620352 6.614922 8.902341 7.440418 7.712728 7.023959 6.990507 7.385929 3'-CMP INCHIKEY:UOOOPKANIPLQPU-XVFCMESISA-N C 9H 14N 3O 8P 323.1 8.78 0.08 Quercetin 3-glucosyl-(1->2)-galactoside_RT1 9.103123 7.862468 7.316006 7.847035 9.057041 7.898182 6.36914 6.411968 7.574136 7.227087 7.731876 7.825381 7.271852 7.587394 5.889229 Quercetin 3-glucosyl-(1->2)-galactoside_RT1 INCHIKEY:RDUAJIJVNHKTQC-CISVTPEQSA-N C 27H 30O 17 626.1 9.58 0 Samin_RT1 7.701716 Samin_RT1 HMDB:HMDB38926 C 13H 14O 5 250.1 6.4 0.85 1-Tridecanoyl-sn-glycero-3-phosphate_RT2 7.34654 7.309777 6.598629 7.436154 7.578244 7.991198 7.572951 1-Tridecanoyl-sn-glycero-3-phosphate_RT2 CASNO:954370-01-5 C 16H 33O 7P 368.2 2.54 0.26 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate_RT7 10.06758 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate_RT7 HMDB:HMDB32422 C 10H 15NO 2S 213.1 20.29 0.34 Dibutyl disulfide_RT6 8.230757 7.237609 8.588934 7.957914 Dibutyl disulfide_RT6 HMDB:HMDB29569 C 8H 18S 2 178.1 8.37 0.6 Schizotenuin F 7.016684 7.843853 7.45478 7.44749 7.581351 7.795457 7.462282 7.324706 7.189329 5.722385 7.656034 6.394407 7.499874 7.326289 7.342128 8.282332 7.787444 7.35773 8.007678 8.139241 8.141557 7.98168 7.834818 7.621429 Schizotenuin F HMDB:HMDB34585 C 28H 24O 12 552.1 9.37 0.01 Halopemide_RT2 7.292521 7.340944 7.698484 7.62957 7.44797 7.608795 5.846755 7.355174 6.763936 6.055434 6.72982 6.988983 5.679641 6.690188 Halopemide_RT2 CASNO:59831-65-1 C 21H 22ClFN 4O 2 416.1 7.24 0 PE(22:4(7Z,10Z,13Z,16Z)/18:2(9Z,12Z))_RT5 5.639031 6.707224 7.575347 6.267262 PE(22:4(7Z,10Z,13Z,16Z)/18:2(9Z,12Z))_RT5 HMDB:HMDB09588 C 45H 78NO 8P 791.5 10.53 0.05 Cefpirome_RT1 7.36814 6.667692 6.828323 7.481978 7.664567 Cefpirome_RT1 HMDB:HMDB41852 C 22H 22N 6O 5S 2 514.1 2.92 0.24 Benztropine mesylate_RT2 7.873794 7.545171 7.830914 7.67216 7.304288 7.802773 6.308107 6.986199 5.779771 6.431003 7.353982 6.583423 6.402143 Benztropine mesylate_RT2 INCHIKEY:CPFJLLXFNPCTDW-STYNFMPRSA-N C 22H 29NO 4S 403.2 2.55 0 3,5,3'-Trimethoxy-6,7:4',5'-bis(methylenedioxy)flavone 6.871144 6.947178 6.860579 7.360143 5.345379 7.224178 7.178853 7.452409 7.222517 6.493475 5.410496 6.427842 3,5,3'-Trimethoxy-6,7:4',5'-bis(methylenedioxy)flavone INCHIKEY:XOQCFHSJZRFZEQ-UHFFFAOYSA-N C 20H 16O 9 400.1 8.14 0 Acetamidopropanal_RT11 7.398883 7.707361 7.739592 7.423726 8.106356 7.349216 7.807143 7.697938 Acetamidopropanal_RT11 HMDB:HMDB12880 C 5H 9NO 2 115.1 14.59 0.11 Trypanothione 7.159695 7.312049 7.563946 6.73268 7.662886 7.359435 Trypanothione HMDB:HMDB60520 C 27H 49N 9O 10S 2 723.3 8.71 0.96 DGDG 36:6_RT2 5.919222 5.104538 7.685813 7.486228 7.40258 DGDG 36:6_RT2 INCHIKEY:CRPBODKATIQZAB-NIBHYFDOSA-N C 51H 84O 15 936.6 9.04 0 4-epi-Chlortetracycline_RT3 6.888421 7.042348 7.113888 4-epi-Chlortetracycline_RT3 CASNO:14297-93-9 C 22H 23ClN 2O 8 478.1 8.78 0.79 NCGC00380208-01!bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 3-hydroxy-3-methylpentanedioate_RT1 5.895564 6.187528 6.236641 6.89909 7.0204 7.302936 5.401498 5.981631 7.256123 6.936671 5.579717 NCGC00380208-01!bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 3-hydroxy-3-methylpentanedioate_RT1 INCHIKEY:HIVUDBSYRZRZSH-DYDXLFEJSA-N C 32H 42O 17 698.2 8.71 0 Chlormequat_RT2 7.511649 Chlormequat_RT2 CASNO:999-81-5 C 5H 13ClN 122.1 7.25 0.34 iodovulone I_RT1 7.58788 7.749515 7.543665 7.761765 iodovulone I_RT1 INCHIKEY:WBVIHDHLOOPYQN-DJKWDOPVSA-N C 21H 29IO 4 472.1 7.4 0 Glu-Met-Lys 7.677858 7.852379 7.710551 8.02144 7.985805 7.742534 7.317094 7.405051 6.791078 7.045094 7.284297 6.97468 7.553002 7.405003 7.692374 7.481842 7.175169 7.503411 7.158321 7.080789 6.777774 6.609224 6.945331 6.69383 Glu-Met-Lys INCHIKEY:SOEPMWQCTJITPZ-UHFFFAOYSA-N C 16H 30N 4O 6S 406.2 9.51 0 Cluster of hydroxytorsemide_RT1 6.621529 7.411321 7.360164 7.612722 6.39255 8.459397 7.880536 7.162737 7.431907 8.043089 5.674694 6.652548 8.178255 7.836567 7.651184 Cluster of hydroxytorsemide_RT1 HMDB:HMDB60982 C 16H 20N 4O 4S 364.1 7.37 0.01 hydroxytorsemide_RT1 6.160355 6.963092 7.347402 7.477225 6.229013 7.035075 6.412881 7.072667 7.209934 8.006913 5.674694 5.99614 7.855162 6.861451 6.481845 hydroxytorsemide_RT1 HMDB:HMDB60982 C 16H 20N 4O 4S 364.1 7.37 0.06 Alpinumisoflavone dimethyl ether 6.437239 7.220029 5.82193 7.040878 5.889177 8.442734 7.865483 6.435277 7.034153 6.945763 6.544312 7.898222 7.787955 7.620734 Alpinumisoflavone dimethyl ether INCHIKEY:WRINUBCCCQLTPU-UHFFFAOYSA-N C 22H 20O 5 364.1 7.44 0.01 1-Isothiocyanato-7-(methylthio)heptane_RT11 8.588491 1-Isothiocyanato-7-(methylthio)heptane_RT11 HMDB:HMDB38440 C 9H 17NS 2 203.1 28.84 0.34 Sulforidazine_RT3 8.454672 8.85373 8.692901 8.306394 9.090714 8.48303 9.420971 9.235003 9.365167 9.395247 9.228241 9.283142 9.207606 9.022885 9.074856 9.321531 8.298516 8.4689 9.306502 9.153263 9.098504 9.226021 9.11695 9.276823 Sulforidazine_RT3 HMDB:HMDB42015 C 21H 26N 2O 2S 2 402.1 10 0.04 3-Hydroxysuberic acid_RT4 7.770308 7.863087 7.909116 7.8892 8.267589 8.287956 8.120066 7.722586 7.709483 7.957158 8.245758 8.262705 8.250043 8.20543 8.174503 8.210646 8.067053 8.652925 8.216662 8.137757 3-Hydroxysuberic acid_RT4 HMDB:HMDB00325 C 8H 14O 5 190.1 9.59 0.2 2,4-Dihydroxyacetophenone 5-sulfate_RT2 8.713907 8.645113 9.07812 8.37643 8.562119 8.796771 8.53708 8.979328 8.701515 8.521334 8.047385 8.300559 8.810253 9.287395 8.842371 8.826258 9.021999 8.223845 9.203081 8.89507 8.037086 8.743405 8.472973 2,4-Dihydroxyacetophenone 5-sulfate_RT2 HMDB:HMDB41646 C 8H 8O 6S 232 11.03 0.36 6E,8E,14Z-Hexadecatriene-10,12-diynoic acid_RT2 7.338617 6.04373 6.123343 6.961706 7.440891 5.910936 5.789105 7.14233 7.467988 7.303319 6E,8E,14Z-Hexadecatriene-10,12-diynoic acid_RT2 INCHIKEY:QRMUVFBZROTBPM-ULTUQXKFSA-N C 16H 18O 2 242.1 2.65 0.11 DL-Homocystine, dibutyl ester 7.897864 7.510077 6.087113 6.62053 7.668447 7.65759 6.634244 7.227681 8.044827 7.822259 7.967364 6.583543 7.847557 6.901676 5.952995 5.899299 DL-Homocystine, dibutyl ester CASNO:1027542-38-6 C 16H 32N 2O 4S 2 380.2 8.92 0 Apigenin 7-(2''-acetyl-6''-methylglucuronide) 5.06328 5.7267 6.343977 5.606107 5.584325 7.472402 6.288713 Apigenin 7-(2''-acetyl-6''-methylglucuronide) INCHIKEY:UIAVWDXUPQFAJB-FZCUMBRGSA-N C 24H 22O 12 502.1 7.69 0.63 Viscutin 1_RT6 9.22891 9.064283 9.029638 8.988355 9.103546 8.410643 8.3302 8.783167 9.235661 9.135576 9.057952 8.855027 9.007033 8.752227 8.901086 Viscutin 1_RT6 INCHIKEY:TXPZFODNQVHXLF-RLFCAORJSA-N C 27H 26O 11 526.1 10.86 0.04 Cyclocalopin B 7.666799 7.796609 7.761846 7.652905 7.697285 7.576563 8.005053 7.8405 8.010631 8.015815 8.07959 7.644164 7.924487 7.897429 7.675704 7.964809 8.156173 8.028205 7.998981 7.944092 7.77555 8.276653 7.986169 7.844917 Cyclocalopin B HMDB:HMDB39811 C 19H 26O 8 382.2 9.5 0.03 Butyl propyl disulfide_RT9 8.25866 Butyl propyl disulfide_RT9 HMDB:HMDB33051 C 7H 16S 2 164.1 13.28 0.34 7-hydroxyolanzapine_RT1 5.999336 6.179774 6.783031 5.579072 6.809165 8.142156 6.553052 5.37074 5.87769 7-hydroxyolanzapine_RT1 HMDB:HMDB60958 C 17H 20N 4OS 328.1 1.45 0.29 Sebuthylazine 7.165914 7.631713 7.760157 5.478972 6.776 8.007683 7.028825 7.43438 7.595314 7.399639 7.218703 6.95166 6.270111 7.067152 7.371724 7.225522 7.531963 7.594879 7.490788 7.198242 7.014728 Sebuthylazine CASNO:7286-69-3 C 9H 16ClN 5 229.1 9.01 0.87 PI(20:5(5Z,8Z,11Z,14Z,17Z)/22:2(13Z,16Z))_RT3 7.28992 8.068806 7.076009 7.76769 PI(20:5(5Z,8Z,11Z,14Z,17Z)/22:2(13Z,16Z))_RT3 INCHIKEY:NGWSYZILFBWDDQ-WDCBXVAMSA-N C 51H 85O 13P 936.6 11.12 0 PI(P-16:0/18:1(9Z))_RT3 7.583368 7.734276 7.532767 7.986428 8.269104 7.851912 6.076379 8.363976 8.062008 7.992425 PI(P-16:0/18:1(9Z))_RT3 INCHIKEY:QBIKESULZCWOOX-DDBWKYBJSA-N C 43H 81O 12P 820.5 9.49 0.05 Glu-Gly-Glu_RT1 5.491107 5.300219 5.046289 6.593318 5.707172 7.008911 7.021338 6.451922 7.487743 7.223358 Glu-Gly-Glu_RT1 INCHIKEY:OGNJZUXUTPQVBR-UHFFFAOYSA-N C 12H 19N 3O 8 333.1 10.55 0.14 Icaritin 3-rhamnoside_RT1 7.404389 6.391039 6.489922 7.337495 5.51959 5.974632 6.704138 6.693942 7.144874 5.556876 7.193854 6.913906 5.27625 7.004366 6.670069 7.067661 6.309868 Icaritin 3-rhamnoside_RT1 INCHIKEY:MDKYYFBRCUVEAN-YXGZRXAKSA-N C 27H 32O 11 532.2 2.79 0.99 6-C-beta-D-Xylopyranosyl-8-C-alpha-L-arabinopyranosylapigenin_RT2 8.469472 7.49029 8.771 8.584838 8.819748 6.154725 7.585529 7.772093 7.960038 8.769729 8.561739 6-C-beta-D-Xylopyranosyl-8-C-alpha-L-arabinopyranosylapigenin_RT2 INCHIKEY:LDVNKZYMYPZDAI-MROKRNIBSA-N C 25H 26O 13 534.1 7.14 0.02 N-(tert-Butyl)benzenesulfonamide_RT11 8.89384 N-(tert-Butyl)benzenesulfonamide_RT11 CASNO:2512-24-5 C 10H 15NO 2S 213.1 28.23 0.34 S-Propyl 2-propene-1-sulfinothioate_RT2 7.486523 7.92048 7.445087 7.642506 7.41212 7.767669 5.793145 6.809537 7.559715 6.664208 6.037415 7.086149 7.710317 7.800079 7.90415 8.0561 7.575237 7.5023 7.585882 7.688864 7.439604 7.575249 6.761526 7.358117 S-Propyl 2-propene-1-sulfinothioate_RT2 HMDB:HMDB39965 C 6H 12OS 2 164 9.91 0.01 Oenin_RT3 5.425845 7.171908 6.884101 6.873202 7.310041 7.351269 6.723577 6.955762 6.032558 5.8719 7.242652 7.069125 7.716757 7.255706 7.040306 Oenin_RT3 INCHIKEY:PXUQTDZNOHRWLI-WWQUNHJESA-O C 23H 25O 12 493.1 9.28 0 3-O-(2-O-(2E-decenoyl)-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-rhamnopyranosyl)-3-hydroxydecanoic acid_RT2 7.756452 7.776614 7.165222 7.394702 7.626574 7.137522 7.694236 7.729426 5.876001 7.481189 6.70307 3-O-(2-O-(2E-decenoyl)-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-rhamnopyranosyl)-3-hydroxydecanoic acid_RT2 INCHIKEY:PTDAXISVTVRQGK-WIKPZRNTSA-N C 42H 74O 14 802.5 1.3 0 10-Hydroxyloganin_RT1 5.614364 5.692647 6.331218 6.649136 6.68419 5.96296 7.166894 6.886496 6.531702 6.052691 6.569489 5.843283 6.25236 6.375043 5.945284 5.336835 5.832553 6.164369 7.426091 6.850107 10-Hydroxyloganin_RT1 INCHIKEY:GTEDLLYKAJRTNK-UMHDANERSA-N C 17H 26O 11 406.1 8.13 0 Rutacridone_RT1 8.253511 8.28581 6.04773 8.469629 8.698716 8.245317 7.855838 7.738739 7.730856 7.697262 7.78428 7.175033 5.951988 5.567781 7.887577 8.782228 8.164266 7.940558 8.094895 7.833199 7.928469 7.948157 7.971009 7.449944 Rutacridone_RT1 HMDB:HMDB33852 C 19H 17NO 3 307.1 9.59 0.04 1-Isothiocyanato-7-(methylthio)heptane_RT4 7.619969 8.289165 7.789296 8.632992 7.841794 1-Isothiocyanato-7-(methylthio)heptane_RT4 HMDB:HMDB38440 C 9H 17NS 2 203.1 9.53 0.11 Flupentixol_RT1 6.550664 6.403758 6.478484 6.782376 6.876882 6.741197 6.670814 6.982651 6.609184 6.673961 6.690426 7.611529 6.714987 6.44045 5.860494 6.254097 6.519032 6.731716 6.060304 6.164526 6.40058 6.452247 6.130882 6.488854 Flupentixol_RT1 CASNO:2709-56-0 C 23H 25F 3N 2OS 434.2 1.46 0.05 Apigenin 7-(3''-acetyl-6''-E-p-coumaroylglucoside)_RT2 7.520748 6.066775 6.629546 6.072089 Apigenin 7-(3''-acetyl-6''-E-p-coumaroylglucoside)_RT2 INCHIKEY:PDUDZEVWHZXBNE-JVNPBTIWSA-N C 32H 28O 13 620.2 10.36 0.35 5-Hydroxy-6'',6''-dimethylpyrano[2'',3'':7,8]flavone 8.035686 8.212016 8.252461 8.622779 8.201085 8.197002 8.063583 7.910861 8.026754 7.760614 7.205711 7.623916 8.021985 8.338162 8.448515 7.57144 7.830515 8.29888 7.675169 8.075122 8.252857 7.779728 7.876612 7.620631 5-Hydroxy-6'',6''-dimethylpyrano[2'',3'':7,8]flavone INCHIKEY:VCUYDJLATCCAGU-UHFFFAOYSA-N C 20H 16O 4 320.1 9.26 0.01 trans-isoeugenol-O-glucuronide 6.462007 7.080415 7.442632 6.15646 7.345468 5.651156 7.189291 5.348069 7.39805 trans-isoeugenol-O-glucuronide HMDB:HMDB60021 C 16H 20O 8 340.1 7.55 0 7,8-Dimethoxycoumarin_RT1 7.349578 7.258998 7.382903 7.274324 7.66119 8.594912 7.614992 7,8-Dimethoxycoumarin_RT1 CASNO:2445-80-9 C 11H 10O 4 206.1 1.43 0.65 Rhamnetin 3-O-sulfate 6.51925 7.204503 7.428263 6.827133 7.379267 7.274505 7.512149 7.551072 7.415097 7.823163 7.624239 7.498108 Rhamnetin 3-O-sulfate INCHIKEY:ZSMARJBHMMLACO-UHFFFAOYSA-N C 16H 12O 10S 396 11.52 0 7-hydroxymethotrexate_RT2 6.922868 7.525143 7.157328 8.152646 8.031742 7.528913 8.671573 7.973571 8.692728 8.607559 8.239072 8.26693 9.266802 6.930376 8.291093 8.196053 7.532163 7.502362 7.78615 8.53429 8.301033 8.798024 8.535734 8.513629 7-hydroxymethotrexate_RT2 HMDB:HMDB61104 C 20H 22N 8O 6 470.2 9.9 0.06 Benzene, isothiocyanato-_RT7 9.436831 Benzene, isothiocyanato-_RT7 CASNO:103-72-0 C 7H 5NS 135 16.92 0.85 Delphinidin 3-arabinoside 5.644561 7.520011 Delphinidin 3-arabinoside HMDB:HMDB37998 C 20H 19O 11 435.1 9.25 0.36 Cyanidin 3-(6''-p-coumarylsambubioside) 6.877303 6.960469 6.788155 7.135458 5.029187 Cyanidin 3-(6''-p-coumarylsambubioside) HMDB:HMDB41261 C 35H 35O 17 727.2 11.68 0 MLS001148188-01!_RT1 6.234684 6.716198 6.03235 7.274736 6.688691 6.858276 7.587427 7.026888 7.495556 6.696546 6.323097 6.740948 6.878084 6.096762 6.682781 MLS001148188-01!_RT1 INCHIKEY:HXCNRYXBZNHDNE-UHFFFAOYSA-N C 23H 24FN 3O 2 393.2 1.46 0 Fucosyllactose_RT2 9.433532 9.707567 9.810555 9.706141 9.878843 9.760941 9.975055 9.879179 9.875476 10.01775 9.85971 9.110363 10.43195 10.36783 10.17544 9.729717 9.164745 9.291785 9.763397 9.970092 9.829945 9.846553 9.654529 9.093502 Fucosyllactose_RT2 HMDB:HMDB06620 C 18H 32O 15 488.2 9.93 0.05 Dihydrozeatin-9-N-glucoside-O-glucoside 7.60453 7.908021 7.637928 7.502028 7.566292 7.559912 Dihydrozeatin-9-N-glucoside-O-glucoside HMDB:HMDB12212 C 22H 35N 5O 11 545.2 7.37 0.01 Didymocalyxin B_RT3 7.922798 7.84938 7.316941 8.235627 Didymocalyxin B_RT3 INCHIKEY:SYJASFPLLHXQRX-VZZMMMTHSA-N C 28H 22O 7 470.1 7.21 0.6 18-hydroxy-18-oxo-dinorleukotriene B4 5.116296 6.165035 6.34374 7.43807 7.699246 7.127656 7.080564 8.564444 6.866906 6.941321 6.842317 7.082679 7.422869 7.407532 7.561042 7.336371 6.851293 7.397053 8.892463 8.352816 8.027929 18-hydroxy-18-oxo-dinorleukotriene B4 INCHIKEY:XWRIIHRGMKHPHN-USRRKILKSA-N C 18H 26O 6 338.2 8.89 0 Phosphodimethylethanolamine_RT1 6.041367 6.739159 6.143548 6.345276 6.677708 6.843853 6.882063 5.827929 6.975066 7.048708 6.486373 6.895859 6.621288 7.062702 7.054406 7.108791 6.834087 7.413571 6.894872 6.604785 6.863878 6.667093 6.582883 Phosphodimethylethanolamine_RT1 HMDB:HMDB60244 C 4H 12NO 4P 169.1 1.52 0.17 Glutamyl-Isoleucine 6.974427 7.117233 6.711866 6.918706 7.579814 7.227948 7.132421 6.477965 7.109062 6.980967 7.234555 Glutamyl-Isoleucine HMDB:HMDB28822 C 11H 19N 2O 5 259.1 10.55 0 16-Hydroxy hexadecanoic acid 7.442251 6.819631 6.689717 6.711936 7.730671 7.998783 7.654849 16-Hydroxy hexadecanoic acid HMDB:HMDB06294 C 16H 31O 3 271.2 1.16 0.23 Trimethaphan 5.602557 5.742 5.059539 5.259387 7.015583 6.021795 8.020865 8.01173 7.833938 7.951531 8.136504 7.988066 7.852096 7.028753 5.504142 6.823419 6.785475 7.137948 7.394763 7.426686 8.336774 8.221247 8.304775 Trimethaphan HMDB:HMDB15248 C 22H 25N 2OS 365.2 8.82 0.01 9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan 8.275788 8.119782 8.227168 8.568692 8.10862 8.903837 8.829026 8.898491 8.288392 9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan HMDB:HMDB32734 C 21H 24O 6 372.2 10.27 0 PIP(16:0/18:1(11Z))_RT1 6.125076 6.102388 5.971435 7.41653 7.072164 6.12908 6.573525 PIP(16:0/18:1(11Z))_RT1 HMDB:HMDB09924 C 43H 82O 16P 2 916.5 1.53 0.06 C.I. Acid Blue 3_RT2 6.921512 6.871162 6.835377 5.012002 7.600427 7.150609 7.480525 6.964134 6.820302 5.878428 6.530452 C.I. Acid Blue 3_RT2 HMDB:HMDB37612 C 27H 32CaN 2O 6S 2 584.1 21.44 0 3-methyl-tridecanoic acid_RT4 8.812609 3-methyl-tridecanoic acid_RT4 INCHIKEY:JQEQRSJZNQFUBC-UHFFFAOYSA-N C 14H 28O 2 228.2 15.64 0.85 MLS001076329-01!HYOSCINE HYDROCHLORIDE_RT1 7.802722 7.884803 7.377481 7.642513 8.053095 7.922131 6.928756 7.413956 7.2196 6.748552 7.008372 7.764946 7.299475 7.235507 6.702969 7.926679 7.716016 7.370847 7.934033 7.26786 7.35314 7.166214 6.738428 6.235011 MLS001076329-01!HYOSCINE HYDROCHLORIDE_RT1 INCHIKEY:KXPXJGYSEPEXMF-GENQDRINSA-N C 17H 22ClNO 4 339.1 9.57 0.01 8-Chlorotheophylline_RT1 8.004925 8-Chlorotheophylline_RT1 CASNO:85-18-7 C 7H 7ClN 4O 2 214 7.4 0.34 2',3',5'-Triacetyl-5-azacytidine 7.453683 7.437116 7.555364 7.150605 7.825467 7.171945 5.882093 7.579206 7.218042 7.89775 7.406097 7.142791 7.437575 7.410606 7.625371 8.109314 7.813339 7.815193 7.66418 7.615818 7.787352 7.54399 7.295599 2',3',5'-Triacetyl-5-azacytidine CASNO:10302-78-0 C 14H 18N 4O 8 370.1 9.89 0.21 Cluster of Avenalumin II 6.616492 6.802706 7.336012 5.259953 7.438483 7.570192 7.539308 7.846322 7.405442 7.723876 7.763784 7.35108 7.766674 6.484429 7.112878 7.536688 7.56174 7.684408 7.714784 7.771683 8.028965 7.781694 7.977518 8.015023 Cluster of Avenalumin II HMDB:HMDB38955 C 17H 13NO 3 279.1 9.51 0.09 Avenalumin II 6.616492 6.802706 7.336012 5.259953 7.438483 7.570192 7.539308 7.846322 7.405442 7.723876 7.763784 7.35108 7.757785 6.484429 7.112878 7.528207 7.56174 7.684408 7.714784 7.771683 8.028965 7.776068 7.871686 8.013554 Avenalumin II HMDB:HMDB38955 C 17H 13NO 3 279.1 9.51 0.1 Acrylic acid-2-acrylamido-2-methyl propane sulfonic acid copolymer 7.539308 7.846322 7.723876 7.763784 6.073292 5.823092 7.771683 8.028965 7.781694 7.977518 8.015023 Acrylic acid-2-acrylamido-2-methyl propane sulfonic acid copolymer HMDB:HMDB32162 C 10H 17NO 6S 279.1 9.81 0.03 N-[4'-hydroxy-(E)-cinnamoyl]-L-aspartic acid 6.073292 5.823092 5.891295 7.312509 5.543653 N-[4'-hydroxy-(E)-cinnamoyl]-L-aspartic acid HMDB:HMDB29234 C 13H 13NO 6 279.1 9.84 0.04 Batatasin II_RT1 6.44536 6.836042 7.056151 6.821241 7.005836 8.332682 8.208888 8.397306 8.386643 8.347589 8.558672 8.050325 6.676865 7.358224 6.968092 5.729214 7.037429 8.478955 8.299877 8.05118 8.338599 8.200669 8.468654 Batatasin II_RT1 HMDB:HMDB40929 C 16H 18O 4 274.1 8.41 0.01 N-Acetyldjenkolic acid 7.945793 7.863537 8.104545 6.655185 7.696477 7.876232 7.422768 7.989019 7.558443 7.569207 6.226455 7.675588 8.212454 7.548257 7.019019 7.42321 7.634503 6.868389 8.126239 7.780068 7.11644 6.779394 N-Acetyldjenkolic acid HMDB:HMDB29421 C 9H 16N 2O 5S 2 296.1 11.02 0.02 Leucodelphinidin 3-O-(beta-D-glucopyranosyl-(1->4)-alpha-L-rhamnopyranoside) 5.494798 5.113391 6.878558 6.818371 6.833252 7.474547 5.713776 6.239714 7.214914 7.530257 7.227116 6.936481 Leucodelphinidin 3-O-(beta-D-glucopyranosyl-(1->4)-alpha-L-rhamnopyranoside) INCHIKEY:LTQCWUJVAPKOBF-JQGVDKNXSA-N C 27H 34O 17 630.2 10.03 0.55 Calystegine B2_RT4 7.909717 8.31682 7.87264 8.205614 7.839258 8.192189 8.348045 8.029345 8.165251 7.781251 8.949315 6.34611 7.926506 8.050809 8.220022 7.985248 5.388622 5.617925 8.091971 8.439189 7.776092 Calystegine B2_RT4 HMDB:HMDB38594 C 7H 13NO 4 175.1 9.3 0.92 xi-1-(Propylthio)-1-propanethiol_RT4 7.835475 xi-1-(Propylthio)-1-propanethiol_RT4 HMDB:HMDB40056 C 6H 14S 2 150.1 7.54 0.34 NCGC00380634-01!2,3,4,9,10-pentamethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-ol_RT2 8.395367 7.27983 8.270694 7.940884 7.536348 7.111347 7.094134 7.415027 7.29581 7.081337 6.651855 7.834182 7.433023 7.330405 7.418637 7.157661 7.329053 7.754798 7.089605 NCGC00380634-01!2,3,4,9,10-pentamethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-ol_RT2 INCHIKEY:YBVIOLRRXMAGAE-UHFFFAOYSA-N C 20H 22O 8 390.1 9.43 0.12 3-Hydroxychavicol 1-glucoside_RT3 8.503087 8.249163 7.651986 8.724452 8.890291 3-Hydroxychavicol 1-glucoside_RT3 HMDB:HMDB34861 C 15H 20O 7 312.1 10.61 0.58 Pinocembrin 7-O-neohesperidoside 6''-O-acetate 8.136802 8.270105 8.344261 7.835278 7.770185 7.770669 8.012524 8.105765 7.803467 7.820849 8.020885 8.214376 8.176077 7.934973 7.829926 7.818837 7.732349 7.830145 Pinocembrin 7-O-neohesperidoside 6''-O-acetate INCHIKEY:FJXLUCXTESMUQC-NZLBFOGSSA-N C 29H 34O 14 606.2 10.25 0.02 S-(Allylthio)-L-cysteine_RT1 6.71175 5.724151 7.012304 7.256646 7.127452 6.579983 5.509831 6.906027 7.404563 6.800608 6.566535 6.273083 5.99447 7.347111 6.942877 6.796556 5.592907 S-(Allylthio)-L-cysteine_RT1 HMDB:HMDB38669 C 6H 11NO 2S 2 193 11.05 0.02 Procyanidin A2_RT7 8.48754 7.772113 7.610831 9.057645 8.680017 8.639308 8.941384 8.628111 8.584702 8.719623 8.653894 8.712474 9.038077 9.260617 9.106994 7.794925 7.556869 7.791637 8.005994 8.030428 7.966523 7.243543 7.59223 8.061829 Procyanidin A2_RT7 CASNO:41743-41-3 C 30H 24O 12 576.1 21.43 0 3-Methoxy-4-hydroxyphenylethyleneglycol sulfate_RT1 8.102285 3-Methoxy-4-hydroxyphenylethyleneglycol sulfate_RT1 HMDB:HMDB00559 C 9H 12O 7S 264 1.28 0.34 Loratadine_RT2 6.877402 7.52504 7.425895 Loratadine_RT2 CASNO:79794-75-5 C 22H 23ClN 2O 2 382.1 9.26 0.48 Phthalic anhydride_RT5 7.540028 Phthalic anhydride_RT5 CASNO:85-44-9 C 8H 4O 3 148 4.13 0.85 Millettosin_RT1 7.537204 7.646195 8.08602 7.286448 8.346669 7.766837 7.853031 Millettosin_RT1 INCHIKEY:UMORYJJPSIXKBM-UHFFFAOYSA-N C 22H 18O 7 394.1 7.52 0.01 Ne,Ne dimethyllysine_RT3 8.149302 7.749085 8.065195 Ne,Ne dimethyllysine_RT3 HMDB:HMDB13287 C 8H 18N 2O 2 174.1 14.69 0.5 PC(19:3(10Z,13Z,16Z)/0:0)_RT1 8.448195 8.372846 8.699468 8.289102 8.500244 8.127238 7.256679 7.698633 7.620403 7.496916 7.336256 7.37399 8.61823 8.463115 8.658656 8.210946 7.57715 7.675769 7.348213 7.603595 7.438625 6.175699 6.6643 6.640352 PC(19:3(10Z,13Z,16Z)/0:0)_RT1 INCHIKEY:YWILQZMMAROEQS-MQIAJVHNSA-N C 27H 50NO 7P 531.3 1.44 0 Etamiphyllin 7.223518 6.782452 6.591286 6.866537 6.258892 6.372779 6.216782 5.62402 6.530378 6.377922 6.535145 5.59217 6.147692 6.29297 6.411215 5.57847 6.325377 6.117863 6.233226 Etamiphyllin CASNO:314-35-2 C 13H 21N 5O 2 279.2 1.45 0 Fagomine_RT2 7.738593 7.737106 8.234292 8.010856 7.478248 8.22032 8.011538 7.724077 7.368401 8.315665 8.025479 7.519929 8.161595 Fagomine_RT2 HMDB:HMDB33453 C 6H 13NO 3 147.1 9.39 0.76 Val-Ala-Arg_RT3 5.318123 6.50546 6.941744 6.610466 7.035739 7.18498 7.417645 7.109281 7.387025 7.619452 7.456947 9.441199 6.858973 10.61912 7.416463 7.286385 8.649577 7.388419 7.650787 7.560014 8.521572 8.470256 7.687539 7.608164 Val-Ala-Arg_RT3 INCHIKEY:DDRBQONWVBDQOY-UHFFFAOYSA-N C 14H 28N 6O 4 344.2 9.19 0.13 Spinosin 6'''-(E)-ferulate 7.485659 8.011685 7.5714 7.323417 7.605484 7.660008 7.442553 7.389831 7.784858 7.85637 7.767177 7.856126 7.696711 8.096633 8.005565 7.714822 8.059724 7.610652 7.334323 7.177886 8.192459 7.052509 Spinosin 6'''-(E)-ferulate INCHIKEY:GRVWWYJBSHUHNG-MXGFROTESA-N C 39H 42O 17 782.2 8.66 0.6 Embigenin 2''-(2'''-acetylrhamnoside)_RT1 7.650858 7.604201 7.272135 6.264834 Embigenin 2''-(2'''-acetylrhamnoside)_RT1 INCHIKEY:ZSQIFROPCHIGKD-BZFVIYJCSA-N C 31H 36O 15 648.2 9.73 0.02 Eriodictyol 5,3'-di-O-glucoside_RT5 9.573774 9.566532 9.379291 8.286732 8.182608 9.724816 8.004386 7.408252 Eriodictyol 5,3'-di-O-glucoside_RT5 INCHIKEY:HKQQKSZMCFFSJH-VCHUQILVSA-N C 27H 32O 16 612.2 10.11 0.74 PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/15:0)_RT4 6.331725 8.233778 7.60692 8.476881 PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/15:0)_RT4 HMDB:HMDB08724 C 45H 78NO 8P 791.5 9.14 0 2-(Malonylamino)benzoic acid_RT1 8.08381 7.947559 8.008139 7.714237 7.7644 7.887788 6.828114 6.51954 7.137972 6.866957 5.892738 6.820652 7.339015 7.603554 7.850825 7.794381 7.563447 8.060522 6.960467 7.621731 7.505421 7.442077 7.016949 6.063749 2-(Malonylamino)benzoic acid_RT1 HMDB:HMDB39495 C 10H 9NO 5 223 8.7 0 N-(4-Ethoxyphenyl)-2-(2-pyrimidinylthio)acetamide_RT2 6.975989 6.706368 6.409687 7.460728 7.723079 6.997059 7.449498 7.455944 N-(4-Ethoxyphenyl)-2-(2-pyrimidinylthio)acetamide_RT2 CASNO:298217-70-6 C 14H 15N 3O 2S 289.1 9.99 0.51 12-methyl-hexadecanoic acid_RT4 8.75941 12-methyl-hexadecanoic acid_RT4 INCHIKEY:JKCYVUZEGXBWNK-UHFFFAOYSA-N C 17H 34O 2 270.3 20.29 0.34 Halopemide_RT1 7.437432 7.41111 7.378946 7.342659 7.331724 7.318832 7.316678 7.428108 7.39987 7.521823 7.192744 7.701208 7.186645 7.170718 7.23044 7.228106 7.206796 7.248208 7.51671 7.494772 7.128673 7.226489 6.594258 7.179868 Halopemide_RT1 CASNO:59831-65-1 C 21H 22ClFN 4O 2 416.1 1.44 0.07 3,5,7-Trihydroxyflavone 3-glucoside-8-sulfate_RT7 9.40935 9.405447 9.747387 9.703884 9.651212 9.663441 9.065912 8.55256 9.135329 9.484066 9.56568 9.785188 9.986155 9.846602 8.0881 8.261674 8.68462 9.061682 8.470509 8.197492 3,5,7-Trihydroxyflavone 3-glucoside-8-sulfate_RT7 INCHIKEY:IFHBLQSSJDMWJS-DLBNBXSVSA-N C 21H 20O 13S 512.1 7.82 0.01 Atrazine 7.333676 7.560975 7.539799 7.601099 7.362802 7.214579 6.644053 6.272082 6.049673 6.770286 7.369485 6.941453 7.212914 7.331281 7.330681 6.974128 5.9005 Atrazine CASNO:1912-24-9 C 8H 14ClN 5 215.1 9.34 0.01 phenyl [1-(N-succinylamino)pentyl]phosphonate_RT4 7.994254 phenyl [1-(N-succinylamino)pentyl]phosphonate_RT4 INCHIKEY:FJQWWGCHPFSERW-CQSZACIVSA-N C 15H 22NO 6P 343.1 11.26 0.34 Prodelphinidin B6_RT1 8.185105 8.171407 7.992202 7.799829 7.933544 8.103286 7.173446 6.975462 5.240108 5.543627 7.125246 7.587296 8.1102 7.853558 7.605688 7.546968 7.950687 7.245481 6.998947 6.888949 Prodelphinidin B6_RT1 INCHIKEY:OKJJBTUOKCQSPH-PWRODBHTSA-N C 21H 18O 9 414.1 8.52 0.01 Ala-Met-Lys 5.499653 6.989572 5.108739 5.72086 6.045755 5.754185 Ala-Met-Lys INCHIKEY:GKAZXNDATBWNBI-UHFFFAOYSA-N C 14H 28N 4O 4S 348.2 7.02 0.13 Indole-3-carbinol_RT2 8.914484 8.741814 8.891197 7.457103 8.737967 9.404552 9.388451 9.303979 8.996076 9.18064 8.70504 Indole-3-carbinol_RT2 CASNO:700-06-1 C 9H 9NO 147.1 9.87 0 NCGC00347866-02!N-(7,8-dimethoxy-2-oxochromen-3-yl)-4a,5,8-trihydroxy-N-methyl-4,5,8,8a-tetrahydro-1,2-benzoxazine-3-carboxamide_RT2 8.087935 8.092754 8.232015 7.842109 8.170495 NCGC00347866-02!N-(7,8-dimethoxy-2-oxochromen-3-yl)-4a,5,8-trihydroxy-N-methyl-4,5,8,8a-tetrahydro-1,2-benzoxazine-3-carboxamide_RT2 INCHIKEY:PCMUPOUDXMFDRE-UHFFFAOYSA-N C 21H 22N 2O 9 446.1 9.74 0.45 Tyramine glucuronide_RT2 6.607581 6.834823 6.832512 6.917247 6.457552 5.368516 6.47652 6.675122 5.67005 6.764751 7.434982 7.47955 7.63922 Tyramine glucuronide_RT2 HMDB:HMDB10328 C 14H 19NO 7 313.1 10.6 0.03 PG(18:1(9Z)/16:1(9Z))_RT1 8.604447 8.689476 8.850145 8.429659 8.480109 8.394567 7.640188 8.099715 7.742309 8.077401 7.453763 6.996968 8.894284 8.839915 8.839579 8.37265 8.224434 8.358085 8.515792 8.445744 8.233849 7.32688 7.021465 6.782492 PG(18:1(9Z)/16:1(9Z))_RT1 HMDB:HMDB10631 C 40H 75O 10P 746.5 0.85 0 Alpha-Trisaccharide_RT1 7.012956 Alpha-Trisaccharide_RT1 HMDB:HMDB06595 C 20H 37NO 14 515.2 6.5 0.34 MLS001140964-01!(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoic acid_RT3 8.165062 8.491606 8.380889 8.654765 8.799575 8.508555 8.371876 7.925676 8.34332 8.066957 8.595439 8.068028 8.921736 8.320937 8.236307 8.390825 8.19073 8.362685 MLS001140964-01!(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoic acid_RT3 INCHIKEY:ZKIUZXSOQMYIAW-XMMPIXPASA-N C 28H 22N 2O 7 498.1 9.75 0.02 (+)-Tephrorin A_RT1 7.903731 7.846065 8.23523 7.559921 7.749489 8.204957 7.81503 8.041615 7.540527 7.980023 (+)-Tephrorin A_RT1 INCHIKEY:GSLOHPSPTJDYHS-JLWWHIBLSA-N C 24H 26O 7 426.2 1.43 0.01 D-ORNITHINE_RT3 7.480565 7.263135 8.094468 7.843585 7.574727 7.713771 7.721735 7.774425 7.513538 7.414634 7.270401 9.016148 8.695906 8.754416 6.910032 8.367559 7.959023 7.705154 7.79229 7.570376 7.459138 7.758553 D-ORNITHINE_RT3 INCHIKEY:AHLPHDHHMVZTML-UHFFFAOYSA-N C 5H 12N 2O 2 132.1 14 0 6-O-(3R,4-dihydroxy-2-methylene-butanoyl)-beta-D-glucopyranose_RT3 7.045025 6.722647 6.850713 6.650932 6.709698 6.907263 6.011686 7.424562 7.289048 5.219564 7.3396 8.785304 5.706182 5.52284 5.85019 5.292518 6-O-(3R,4-dihydroxy-2-methylene-butanoyl)-beta-D-glucopyranose_RT3 INCHIKEY:FMHJNIRDGYFPEC-WYFQEVEQSA-N C 11H 18O 9 294.1 9.81 0.27 Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide] 6.177364 5.917213 7.598837 6.700741 6.958354 7.200058 6.370655 6.668393 Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide] HMDB:HMDB39907 C 40H 40O 23 888.2 21.4 0 Hydroxy Ritonavir 5.896291 6.062678 7.228215 6.816888 6.283953 Hydroxy Ritonavir HMDB:HMDB61044 C 37H 48N 6O 6S 2 736.3 1.12 0 Kaempferol 3-rhamnosyl-(1->6)-glucosyl-(1->6)-galactoside_RT1 7.029422 6.749358 7.49721 5.892403 6.14946 6.516114 5.578634 Kaempferol 3-rhamnosyl-(1->6)-glucosyl-(1->6)-galactoside_RT1 INCHIKEY:FDCQKWPSJZNODX-COXSYVKTSA-N C 33H 40O 20 756.2 9.17 0.19 Thr-Cys(Trioxidation)_RT4 8.699019 Thr-Cys(Trioxidation)_RT4 INCHIKEY:BROPGEAFKQWLJV-UHFFFAOYSA-N C 7H 14N 2O 7S 270.1 9.76 0.34 2-Methylacetophenone_RT1 7.07812 7.319775 5.06518 5.816797 2-Methylacetophenone_RT1 HMDB:HMDB32386 C 20H 38O 7S 422.2 1.15 0.52 5,7,3',4',5'-Pentahydroxy-3,6,8-trimethoxyflavone_RT1 7.869588 7.446443 7.136326 5,7,3',4',5'-Pentahydroxy-3,6,8-trimethoxyflavone_RT1 INCHIKEY:STOZTZBHYTVXHP-UHFFFAOYSA-N C 18H 16O 10 392.1 9.27 0.02 Guibourtinidol-(4alpha->6)-catechin_RT2 7.83038 7.986355 8.020459 7.619292 8.077738 8.045182 8.531757 8.562251 8.289935 8.187475 8.847913 7.708457 5.980419 7.304665 8.225651 7.727201 7.338192 8.923016 7.874481 7.663869 7.068192 7.858968 8.036058 Guibourtinidol-(4alpha->6)-catechin_RT2 INCHIKEY:KTNXYFUXAOFFIX-VCVCDQQGSA-N C 30H 26O 10 546.2 9.45 0 Benzene, isothiocyanato-_RT4 9.433614 Benzene, isothiocyanato-_RT4 CASNO:103-72-0 C 7H 5NS 135 11.93 0.34 NCGC00160230-01!6-BENZOYLHETERATISINE_RT2 7.046676 6.961336 7.15518 6.108429 7.502315 7.388405 6.22004 7.440741 6.881065 6.875582 5.544078 NCGC00160230-01!6-BENZOYLHETERATISINE_RT2 INCHIKEY:XVVZJDDPRFFKTQ-QQFYMCDWSA-N C 29H 37NO 6 495.3 8.47 0 Epimedoside 5.874847 8.187267 6.13554 6.509439 5.627369 6.522636 6.002034 5.632002 6.880009 5.852241 6.25876 5.938411 Epimedoside INCHIKEY:ZRGOVKQDBSFQIU-GMDCUXLFSA-N C 37H 44O 17 760.3 10.2 0.46 Dorsteniol_RT1 7.43397 4.754404 Dorsteniol_RT1 HMDB:HMDB32838 C 14H 14O 5 262.1 8.23 0.35 2-(2-Phenylacetoxy)propionylglycine_RT2 7.519612 6.11988 7.661701 7.2951 2-(2-Phenylacetoxy)propionylglycine_RT2 HMDB:HMDB59732 C 13H 15NO 5 265.1 8.77 0.73 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate_RT10 7.818409 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate_RT10 HMDB:HMDB32422 C 10H 15NO 2S 213.1 25.88 0.34 12a-Hydroxypachyrrhizone_RT1 7.357388 7.700708 7.746095 7.433956 7.359255 5.987049 7.348401 7.063587 6.131495 6.554821 5.556282 12a-Hydroxypachyrrhizone_RT1 INCHIKEY:DDGYXSWHWAQNRQ-UHFFFAOYSA-N C 20H 14O 8 382.1 9.34 0.01 1H-Tetrazole, 5-phenyl-_RT9 9.364365 9.376227 9.27256 9.436227 8.900837 9.036301 8.976197 9.279353 9.304636 9.149771 8.987278 1H-Tetrazole, 5-phenyl-_RT9 CASNO:18039-42-4 C 7H 6N 4 146.1 26.52 0.3 Bromopride 7.997705 7.808151 7.621138 7.676345 7.90642 7.80523 7.507484 7.692867 7.131226 7.374548 7.273465 7.515147 7.356349 7.549759 7.288954 7.818837 7.084306 7.075141 7.607756 7.608313 7.632142 7.551711 7.476401 7.490999 Bromopride CASNO:4093-35-0 C 14H 22BrN 3O 2 343.1 9.49 0.11 Auxin b_RT3 8.044413 Auxin b_RT3 HMDB:HMDB38484 C 18H 30O 4 310.2 3.68 0.34 NCGC00385439-01!(2E,4E)-N-(2-methylpropyl)-6-thiophen-2-ylhexa-2,4-dienamide_RT2 7.769437 8.161283 8.049974 7.829742 7.775099 7.631514 7.438999 8.026311 7.617339 7.99616 8.385588 8.101059 NCGC00385439-01!(2E,4E)-N-(2-methylpropyl)-6-thiophen-2-ylhexa-2,4-dienamide_RT2 INCHIKEY:KNGBXFMEGLRFHV-PRKJJMSOSA-N C 14H 19NOS 249.1 8.87 0.09 repaglinide aromatic amine 6.749985 6.321283 8.161208 7.697741 7.897258 7.84817 6.763948 6.862748 6.50642 7.30641 6.346699 7.758371 7.62438 6.364492 6.712347 5.368939 repaglinide aromatic amine HMDB:HMDB61005 C 22H 28N 2O 4 384.2 8.16 0.01 5'-Methoxybilobetin_RT1 7.381786 7.480929 7.449761 7.593359 7.602539 7.829383 7.433203 7.62375 6.708022 7.050481 7.304397 5.487029 5'-Methoxybilobetin_RT1 HMDB:HMDB38101 C 32H 22O 11 582.1 10.27 0 PA 35:9 7.181476 6.513022 7.25406 7.389906 7.515873 6.912086 5.457674 6.648199 PA 35:9 INCHIKEY:ACGPMFJXYKYRRC-GTEXDZAFNA-N C 38H 57O 8P 672.4 10.62 0 4-Hydroxytamoxifen-N-glucuronide_RT3 7.904252 7.997108 8.163124 7.876444 8.211832 7.635184 8.498164 8.468519 8.491863 8.486592 8.290424 8.240681 8.140226 8.22014 8.095734 7.967705 8.38866 8.568599 8.473014 8.689592 8.623129 4-Hydroxytamoxifen-N-glucuronide_RT3 HMDB:HMDB61124 C 30H 33NO 9 551.2 7.93 0.53 Dillenetin 3-rutinoside_RT4 7.981447 7.696262 7.67331 7.489445 9.278637 8.858583 9.178029 8.564378 7.864823 7.708183 7.837954 7.571352 8.38698 7.73588 7.689014 7.878245 8.493176 8.446012 8.188494 8.526779 Dillenetin 3-rutinoside_RT4 INCHIKEY:QYQFHIAAHONCJP-KIWIUEIVSA-N C 29H 34O 16 638.2 10.39 0.01 4,5-Dihydro-drospirenone-3-sulfate_RT1 7.798765 7.813837 7.835998 7.838016 7.835738 7.819659 6.107181 6.341619 6.395545 6.426379 6.087696 7.638198 7.401851 7.940228 6.738797 7.094695 7.420211 6.524226 6.139481 5.930887 6.114499 6.883262 4,5-Dihydro-drospirenone-3-sulfate_RT1 HMDB:HMDB61126 C 24H 34O 5S 434.2 1.45 0 3-(Methylthio)hexanal_RT2 8.264431 7.581213 3-(Methylthio)hexanal_RT2 HMDB:HMDB40186 C 7H 14OS 146.1 11.47 0.38 CGP71422 6.655845 7.322698 7.213737 7.359352 7.367303 6.442899 6.092767 7.288155 6.96555 6.722644 6.67475 5.993756 6.022495 6.596429 6.406819 CGP71422 HMDB:HMDB13864 C 29H 31N 7O 2 509.3 7.42 0.68 Catechin-4-ol 3-O-beta-D-galactopyranoside 7.32134 Catechin-4-ol 3-O-beta-D-galactopyranoside INCHIKEY:XVCDTACMJMYHGB-XMAWOQQISA-N C 21H 24O 12 468.1 10.01 0.85 Delphinidin 3-glucosylglucoside 7.155206 7.670374 7.69545 6.364538 5.905801 6.597101 6.58003 7.113974 5.325569 5.269802 Delphinidin 3-glucosylglucoside HMDB:HMDB41594 C 27H 31O 17 627.2 14.17 0 5-Hydroxy, 6-methoxy duloxetine sulfate_RT1 7.061751 7.851038 7.333695 7.149914 7.726419 7.039046 5-Hydroxy, 6-methoxy duloxetine sulfate_RT1 HMDB:HMDB61128 C 19H 21NO 7S 407.1 7.19 0.01 Homohyocholic acid 7.286536 7.662552 7.17862 7.227109 7.204176 6.456515 5.579394 6.908544 6.687956 6.458986 6.721116 5.343905 6.403759 5.991178 6.31641 6.017673 5.587144 Homohyocholic acid INCHIKEY:SAOSLDPIZWJUQH-QFFHYBKKSA-N C 25H 42O 5 422.3 1.42 0.05 Methyl 3-methyl-1-butenyl disulfide_RT6 7.271685 7.92752 8.058516 Methyl 3-methyl-1-butenyl disulfide_RT6 HMDB:HMDB38890 C 6H 12S 2 148 7.72 0.47 NCGC00347763-02!(3R)-5-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid 6.886772 7.227262 6.647127 6.537024 7.752452 7.426138 7.258201 7.55056 7.642746 7.299682 6.503258 5.879398 7.293354 7.156946 7.136166 7.015996 7.084529 7.138627 6.826263 6.94325 7.483559 NCGC00347763-02!(3R)-5-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid INCHIKEY:ZGNUJHGCJSHIQU-JOOANJHQSA-N C 27H 40O 16 620.2 10.17 0.09 Apo-10'-violaxanthal 6.54337 7.130756 7.31904 6.119072 6.44593 7.261262 5.702466 7.294181 6.343513 6.208387 6.070716 6.768052 6.616923 7.317323 6.838025 7.000674 7.210981 5.999879 Apo-10'-violaxanthal HMDB:HMDB39018 C 27H 36O 3 408.3 1.47 0.06 L-Coprine_RT3 8.216476 8.157976 8.166806 8.12486 8.302128 8.371413 8.139301 7.894063 7.43495 7.659296 7.514237 5.429127 8.227647 8.541187 8.431881 8.523317 8.394702 5.980611 8.429756 8.028961 7.728727 7.309256 L-Coprine_RT3 HMDB:HMDB34266 C 8H 14N 2O 4 202.1 9.2 0.72 6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside_RT3 8.124957 8.612024 8.427529 7.850592 6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside_RT3 HMDB:HMDB36214 C 21H 30O 12 474.2 11.57 0.66 Thiomorpholine 3-carboxylate_RT4 6.473833 6.824179 6.822973 6.59183 6.667851 6.512786 6.960162 5.992958 6.562512 7.006867 7.56984 7.589063 8.275 8.146379 8.475328 6.475064 5.677529 6.843496 5.551014 Thiomorpholine 3-carboxylate_RT4 HMDB:HMDB59611 C 5H 9NO 2S 147 9.83 0.24 N'-Hydroxyneosaxitoxin_RT2 9.215371 8.800316 9.026466 9.042624 8.766694 7.339008 7.542491 7.762521 9.002064 8.379318 8.493543 8.291828 7.98716 7.666346 7.472809 7.253128 7.047511 N'-Hydroxyneosaxitoxin_RT2 HMDB:HMDB33665 C 10H 17N 7O 6 331.1 8.51 0.04 N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide_RT2 7.900815 8.06811 9.934173 9.935435 10.0041 8.097508 9.248775 9.244733 9.539556 9.517488 9.122594 9.584645 7.663165 9.938306 9.67273 8.526472 9.993762 9.984919 9.07883 9.867895 9.315143 9.24034 N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide_RT2 HMDB:HMDB32383 C 18H 21N 3O 3 327.2 9.03 0.91 Dihydrocaffeic acid 3-sulfate_RT2 6.641473 6.180562 7.579138 5.769795 7.319133 8.122802 7.361229 Dihydrocaffeic acid 3-sulfate_RT2 HMDB:HMDB41721 C 9H 10O 7S 262 10.34 0 (20S,24S)-Thornasterol B_RT1 6.704837 5.411933 7.161282 6.364521 7.094621 6.59673 6.161185 7.065717 7.021596 7.223717 7.186279 6.957108 5.445089 7.204808 6.089911 6.625435 6.275643 5.452006 (20S,24S)-Thornasterol B_RT1 INCHIKEY:HIFMMQXBNMUCMW-ILAOCYPDSA-N C 28H 46O 4 446.3 10.91 0.21 Picraquassioside A_RT3 7.381801 6.50259 5.618118 Picraquassioside A_RT3 HMDB:HMDB41285 C 18H 22O 10 398.1 10.58 0.32 Phe-Lys 6.637075 7.075262 6.670511 6.886395 6.987196 7.098131 7.202278 6.856193 7.333285 7.374844 7.131304 6.965079 6.741196 6.643291 7.25887 7.288489 7.264324 7.206495 7.813226 7.338227 7.570219 7.201549 6.902385 Phe-Lys INCHIKEY:FADYJNXDPBKVCA-UHFFFAOYSA-N C 15H 23N 3O 3 293.2 9.24 0 Gln-Met(O)-Lys_RT2 6.143785 6.056565 9.077958 7.182651 6.758366 8.986635 6.986285 9.038908 7.997528 6.40533 6.685661 Gln-Met(O)-Lys_RT2 INCHIKEY:JNWBMEQCYSDKLP-UHFFFAOYSA-N C 16H 31N 5O 6S 421.2 8.93 0.02 Cluster of 1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene_RT3 7.792289 7.547075 7.445968 8.225292 8.317945 7.901118 8.097605 7.835029 7.800026 7.612152 8.017672 7.745864 7.607046 7.857463 8.448852 7.824229 8.23195 Cluster of 1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene_RT3 HMDB:HMDB60330 C 20H 24N 4O 9S 496.1 10.24 0.02 1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene_RT3 7.792289 7.547075 7.445968 8.225292 8.317945 7.901118 8.097605 7.835029 7.800026 7.612152 8.017672 7.745864 7.607046 7.857463 8.448852 7.824229 8.23195 1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene_RT3 HMDB:HMDB60330 C 20H 24N 4O 9S 496.1 10.24 0.02 4'-Methyl-(-)-epigallocatechin 7-glucuronide_RT3 7.792289 7.547075 7.445968 7.79101 7.87596 7.901118 7.768976 7.835029 7.800026 7.612152 7.537246 7.745864 7.607046 7.857463 7.911102 7.824229 7.815912 4'-Methyl-(-)-epigallocatechin 7-glucuronide_RT3 HMDB:HMDB41676 C 22H 24O 13 496.1 10.24 0.03 Docosanedioic acid_RT2 8.461767 Docosanedioic acid_RT2 INCHIKEY:DGXRZJSPDXZJFG-UHFFFAOYSA-N C 22H 42O 4 370.3 14.89 0.34 Isovitexin 2''-O-arabinoside_RT3 7.717148 6.093481 7.461626 7.540395 6.568539 6.77585 6.978705 Isovitexin 2''-O-arabinoside_RT3 HMDB:HMDB37569 C 26H 28O 14 564.1 10.77 0.12 CDP-DG(18:1(11Z)/16:0) 8.441311 9.00075 8.269043 8.67135 8.368481 8.761214 CDP-DG(18:1(11Z)/16:0) HMDB:HMDB06986 C 46H 83N 3O 15P 2 979.5 7.31 0.01 (-)-1-Methylpropyl 1-propenyl disulfide_RT24 8.603317 8.662641 8.804658 8.785634 8.645631 8.306324 8.660701 (-)-1-Methylpropyl 1-propenyl disulfide_RT24 HMDB:HMDB34426 C 7H 14S 2 162.1 26.1 0.02 MLS002172448-01!LY-367,265_RT2 7.316786 7.116199 7.533995 7.235512 7.536628 7.678017 7.438262 7.619862 6.50626 5.702801 7.220799 MLS002172448-01!LY-367,265_RT2 INCHIKEY:BJIPVHLRWSDKOS-UHFFFAOYSA-N C 24H 25FN 4O 2S 452.2 9.39 0 1-Isothiocyanato-7-(methylsulfinyl)heptane_RT8 7.477942 8.072942 7.419659 6.988676 7.438302 7.283518 7.267266 7.698581 7.411432 7.259468 8.139827 7.298407 7.346287 7.55755 7.335907 7.326996 7.391618 7.736228 7.595098 7.485421 7.56453 7.851338 7.529715 1-Isothiocyanato-7-(methylsulfinyl)heptane_RT8 HMDB:HMDB38441 C 9H 17NOS 2 219.1 9.98 0.61 Phellodensin E_RT1 7.354375 7.208088 7.640189 8.012116 7.987826 7.346964 7.545977 7.496299 7.530597 7.680667 7.5111 7.218612 7.446034 7.699309 7.613075 7.793758 7.400367 Phellodensin E_RT1 INCHIKEY:WGRQQDUXRSBBSB-YQHQFIAYSA-N C 26H 30O 11 518.2 7.25 0.52 MLS001160502-01!_RT2 7.26121 6.014604 5.67261 5.681107 MLS001160502-01!_RT2 INCHIKEY:FFRHJQOTBHWMEG-CVEARBPZSA-N C 24H 24N 2O 5 420.2 8.79 0.37 N'-((8-Hydroxy-2-quinolinyl)methylene)isonicotinohydrazide_RT2 5.762793 6.328547 6.785072 6.727819 7.776424 8.838705 8.539341 7.097241 7.794737 7.818077 8.068072 7.479013 7.716779 8.398332 7.806834 7.5083 7.226056 6.985629 N'-((8-Hydroxy-2-quinolinyl)methylene)isonicotinohydrazide_RT2 CASNO:298218-46-9 C 16H 12N 4O 2 292.1 9.97 0.66 MLS001140841-01!2-[[2-(4-butyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid_RT4 8.394109 MLS001140841-01!2-[[2-(4-butyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid_RT4 INCHIKEY:PILODEJWJAFZST-UHFFFAOYSA-N C 26H 26N 2O 7 478.2 9.68 0.34 Phenylpyruvic acid_RT2 8.366118 8.270801 8.342041 8.782466 8.533009 8.777605 7.698794 7.467288 7.910905 7.500322 7.175009 7.765167 8.343328 8.755284 8.260534 8.500533 8.616253 8.4809 7.398866 7.215595 7.391136 7.282612 6.585625 Phenylpyruvic acid_RT2 HMDB:HMDB00205 C 9H 8O 3 164 7.31 0.02 3,3-Dimethyl-1,2-dithiolane_RT1 5.433271 5.375528 6.259734 5.475687 6.650083 6.346409 7.627613 7.135974 6.076267 5.309216 3,3-Dimethyl-1,2-dithiolane_RT1 HMDB:HMDB38974 C 5H 10S 2 134 8.65 0.15 5,7,3',5'-Tetrahydroxy-3,6,8,4'-tetramethoxyflavone_RT1 5.113913 5.924832 6.619046 5.381531 7.624424 7.314928 7.734975 7.064693 6.981625 7.287279 7.546793 6.999274 7.362592 7.086091 6.848842 5.744692 7.619672 7.306287 7.348093 7.772465 7.414874 7.336653 5,7,3',5'-Tetrahydroxy-3,6,8,4'-tetramethoxyflavone_RT1 INCHIKEY:BZIFACMSBCPHCK-UHFFFAOYSA-N C 19H 18O 10 406.1 8.79 0 Dimoracin 5.528957 7.366765 5.382057 6.530718 6.470071 5.736792 Dimoracin HMDB:HMDB30068 C 38H 32O 8 616.2 1.48 0.41 PE-Cer(d16:2(4E,6E)/20:1(11Z)(2OH)) 6.400346 7.984662 7.918785 PE-Cer(d16:2(4E,6E)/20:1(11Z)(2OH)) INCHIKEY:FSAUQKYKNVDPQQ-VLURZCOVSA-N C 38H 73N 2O 7P 700.5 0.64 0.54 Cluster of Mahuannin D 7.449015 7.603949 7.552941 6.963398 7.609315 7.220932 7.699093 7.794618 7.573251 7.28389 6.066234 7.674309 6.954483 6.917148 6.979117 7.414089 6.331852 7.766766 6.982592 6.741621 6.664879 7.535264 7.15445 Cluster of Mahuannin D INCHIKEY:BHGCRZWUKWPRDM-TZVIJXGFSA-N C 30H 24O 9 528.1 9.55 0.31 Mahuannin D 7.449015 7.603949 7.552941 6.963398 7.609315 7.220932 7.699093 7.77587 7.556201 7.225921 6.67585 6.954483 6.917148 6.979117 7.414089 6.331852 7.766766 6.982592 6.741621 6.664879 7.491753 7.121731 Mahuannin D INCHIKEY:BHGCRZWUKWPRDM-TZVIJXGFSA-N C 30H 24O 9 528.1 9.55 0.1 MLS001140720-01!3-(4-chlorophenyl)-2-[2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]butanoylamino]propanoic acid 6.420444 6.158685 6.380639 6.066234 7.62838 6.514512 6.01522 MLS001140720-01!3-(4-chlorophenyl)-2-[2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]butanoylamino]propanoic acid INCHIKEY:UOBJQMIMYDLHEC-UHFFFAOYSA-N C 27H 29ClN 2O 7 528.2 9.63 0.01 1-Tridecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) 7.079509 7.389998 7.652916 7.423307 7.337635 7.59605 6.743139 7.282667 7.400903 7.501557 7.379808 7.341224 5.775062 6.663482 7.477092 6.543494 6.811736 1-Tridecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol) CASNO:1223073-62-8 C 19H 39O 9P 442.2 8.41 0.29 Ethyl aconitate_RT4 8.138245 8.502717 8.634326 8.309851 7.848148 8.509106 8.478256 8.227656 Ethyl aconitate_RT4 HMDB:HMDB40275 C 8H 10O 6 202 12.88 0.53 Pelargonidin 3-p-coumarylglucoside_RT2 5.8954 9.875319 8.340978 7.721466 5.615853 Pelargonidin 3-p-coumarylglucoside_RT2 INCHIKEY:VZPBBOAZFCREMQ-RYHKZSCWSA-O C 30H 27O 12 579.2 12.05 0.06 6-allyl-8b-Carboxy-ergoline 5.784574 6.607787 6.43643 5.591516 5.964943 7.879161 6.330367 5.738299 6.671346 6.546418 6.135061 6.328272 5.839398 5.530443 6.33496 6-allyl-8b-Carboxy-ergoline HMDB:HMDB60782 C 18H 20N 2O 2 296.2 1.52 0.32 lysoDGTS 20:2 7.785154 5.231611 5.512033 5.652261 lysoDGTS 20:2 INCHIKEY:MCJOAMVAKYDBTA-UTJQPWESNA-N C 30H 55NO 6 525.4 1.18 0.44 Taurocholic acid 3-sulfate 6.44313 7.048915 6.493408 5.344714 7.293328 6.262313 6.558483 7.401795 6.962013 Taurocholic acid 3-sulfate HMDB:HMDB02581 C 26H 45NO 10S 2 595.2 8.77 0.03 PS(22:4(7Z,10Z,13Z,16Z)/16:0) 8.027246 7.618295 7.621572 7.369731 7.939744 8.080654 7.540907 7.565059 7.31648 7.663213 7.463212 7.579991 PS(22:4(7Z,10Z,13Z,16Z)/16:0) INCHIKEY:VMDJNNAJXBQVIM-VRKCKBIJSA-N C 44H 78NO 10P 811.5 9.23 0 1-Isothiocyanato-7-(methylsulfinyl)heptane_RT4 5.353739 5.855659 7.924506 7.888208 5.964713 7.759004 6.759094 6.537656 7.197065 6.930741 7.893672 7.109873 8.557287 8.230585 8.027864 1-Isothiocyanato-7-(methylsulfinyl)heptane_RT4 HMDB:HMDB38441 C 9H 17NOS 2 219.1 6.21 0 5Z-Decenyl acetate_RT8 7.447156 7.729017 6.751019 7.472133 6.066992 7.287674 6.010636 5.530892 7.848968 7.624897 7.630321 5.924655 6.54615 6.916584 5.450115 6.990822 5.681006 5.948756 7.973308 6.838101 5Z-Decenyl acetate_RT8 INCHIKEY:VTUFOIHYMMMNOM-SREVYHEPSA-N C 12H 22O 2 198.2 23.91 0.53 Asp-Asp-Lys_RT2 5.361422 7.176593 7.873813 6.230314 6.945955 7.899984 4.716474 5.999575 6.331761 5.701855 7.607223 7.419089 Asp-Asp-Lys_RT2 INCHIKEY:CELPEWWLSXMVPH-UHFFFAOYSA-N C 14H 24N 4O 8 376.2 9.78 0 10-Hydroxyloganin_RT2 7.258028 7.492003 7.273241 10-Hydroxyloganin_RT2 INCHIKEY:GTEDLLYKAJRTNK-UMHDANERSA-N C 17H 26O 11 406.1 8.29 0.04 10E,12E-tetradecadiene-4,6-diynoic acid_RT5 8.205814 8.337771 7.838894 10.05276 8.106292 8.838734 8.465883 8.393379 8.167431 8.436201 8.97832 8.179943 7.616567 8.685321 8.707351 8.30656 7.623051 7.936957 7.705367 10E,12E-tetradecadiene-4,6-diynoic acid_RT5 INCHIKEY:XVCXOPIQXLCWFY-MQQKCMAXSA-N C 14H 16O 2 216.1 8.96 0.22 Propanedioic acid, bis(trimethylsilyl) ester_RT1 7.651817 7.75426 7.987319 7.637601 7.827559 7.850181 7.544194 7.433132 7.262841 7.197543 7.403745 7.258806 7.857127 8.060259 7.813228 7.681661 7.957739 7.817913 7.740723 7.458702 8.065628 7.563577 7.682781 7.63229 Propanedioic acid, bis(trimethylsilyl) ester_RT1 CASNO:18457-04-0 C 9H 20O 4Si 2 248.1 8.72 0 Didodecyl 3,3'-thiodipropionate oxide 7.587778 7.578305 7.625967 6.703965 7.037154 7.320474 6.957304 5.929702 6.264311 5.841929 6.395403 6.002535 7.777205 7.51558 7.738249 5.804806 Didodecyl 3,3'-thiodipropionate oxide CASNO:17243-14-0 C 30H 58O 5S 530.4 1.44 0.03 Okanin 4'-O-(2''-O-caffeoyl-6''-O-acetylglucoside)_RT2 8.019979 8.017175 7.963951 7.973332 7.449652 7.933756 7.033985 7.578318 7.747112 6.489653 7.775515 7.793056 6.91086 5.870099 8.056461 8.013072 7.650923 7.874803 7.983383 7.851889 7.430465 7.533628 Okanin 4'-O-(2''-O-caffeoyl-6''-O-acetylglucoside)_RT2 INCHIKEY:IBRTYDZLUQXQRB-YZTUACKASA-N C 32H 30O 15 654.2 10.41 0.23 Leu-Gly-Leu 5.615809 7.634264 7.230241 7.045009 7.301713 7.330605 6.277966 5.999261 6.299986 6.371911 7.664896 7.636388 7.62858 7.433495 7.678358 Leu-Gly-Leu INCHIKEY:HYIFFZAQXPUEAU-UHFFFAOYSA-N C 14H 27N 3O 4 301.2 7.09 0.01 PC(14:0/22:1(13Z)) 8.59498 6.34938 6.403694 6.791909 6.380516 7.212859 7.31149 6.376882 6.735583 6.33895 6.326768 5.578539 6.696514 5.677271 7.440698 6.968636 6.347783 5.881994 6.00217 PC(14:0/22:1(13Z)) HMDB:HMDB07887 C 44H 86NO 8P 787.6 1.4 0.55 Safflomin A_RT8 8.500357 Safflomin A_RT8 HMDB:HMDB30558 C 27H 32O 16 612.2 11.79 0.34 His-Thr-Arg_RT2 7.704981 6.982151 6.886105 His-Thr-Arg_RT2 INCHIKEY:FCPSGEVYIVXPPO-UHFFFAOYSA-N C 16H 28N 8O 5 412.2 10.25 0.47 MLS000563514-01!2-hydroxy-4-(2-hydroxy-4-methoxy-3,6-dimethylbenzoyl)oxy-3,6-dimethylbenzoic acid_RT3 9.393419 9.432936 9.533513 9.527503 9.661484 9.585443 9.253076 9.093678 9.14137 9.122615 9.061769 9.03662 8.946884 9.345515 9.189675 9.51823 9.64749 9.39328 9.062074 8.876557 9.107323 9.236225 9.272043 9.354675 MLS000563514-01!2-hydroxy-4-(2-hydroxy-4-methoxy-3,6-dimethylbenzoyl)oxy-3,6-dimethylbenzoic acid_RT3 INCHIKEY:NMKBRSYSHBPUPY-UHFFFAOYSA-N C 19H 20O 7 360.1 10.6 0.04 3,5-Dicaffeoyl-4-succinoylquinic acid_RT5 8.157066 3,5-Dicaffeoyl-4-succinoylquinic acid_RT5 HMDB:HMDB29903 C 29H 28O 15 616.1 11.22 0.34 NCGC00170014-03!(E)-N-(4-acetamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide_RT1 8.493719 8.383865 8.293546 8.422623 6.528152 6.260214 6.25465 6.385269 8.259737 8.286456 7.380593 8.294956 7.952611 8.169907 6.358145 5.861917 NCGC00170014-03!(E)-N-(4-acetamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide_RT1 INCHIKEY:ZVMGKOAHBAIHLO-SOFGYWHQSA-N C 16H 22N 2O 4 306.2 1.64 0.14 Mangalkanyl glucoside 7.315385 6.825363 7.239493 7.481917 7.472347 7.529753 6.578234 6.653933 6.679141 7.425249 7.254919 6.777278 7.937377 7.663137 7.764071 Mangalkanyl glucoside HMDB:HMDB36015 C 21H 38O 6 386.3 8.22 0 1-Isothiocyanato-7-(methylthio)heptane_RT1 8.084766 8.654764 7.77871 7.943478 8.012671 7.67536 1-Isothiocyanato-7-(methylthio)heptane_RT1 HMDB:HMDB38440 C 9H 17NS 2 203.1 1.35 0.59 Butyl propyl disulfide_RT8 8.450277 8.337573 Butyl propyl disulfide_RT8 HMDB:HMDB33051 C 7H 16S 2 164.1 12.17 0.42 Atrazine-Desisopropyl 6.6051 6.712204 6.730427 7.054047 Atrazine-Desisopropyl INCHIKEY:IVENSCMCQBJAKW-UHFFFAOYSA-N C 5H 8ClN 5 173 1.5 0 4-Methoxybenzyl O-(2-sulfoglucoside)_RT7 8.306817 8.473746 8.904559 9.123923 9.395103 8.797097 8.215115 7.738726 8.750827 4-Methoxybenzyl O-(2-sulfoglucoside)_RT7 HMDB:HMDB34754 C 14H 20O 10S 380.1 13.32 0.01 Furaneol 4-glucoside 5.038283 5.908109 5.868878 8.198994 8.315454 6.790038 7.570489 8.060457 6.598477 5.905637 5.774448 6.962979 6.990578 Furaneol 4-glucoside HMDB:HMDB32992 C 12H 18O 8 290.1 8.71 0 PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/19:1(9Z))_RT3 7.875105 7.724868 8.226646 7.970618 8.059422 7.224983 6.924215 6.359575 8.270181 7.82994 7.8991 7.798067 7.497648 7.910269 PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/19:1(9Z))_RT3 INCHIKEY:CNZVYYRTSMWFMY-GCHBHLGGSA-N C 47H 79O 10P 834.5 6.98 0.07 N-Carbamoylputrescine 7.526731 N-Carbamoylputrescine HMDB:HMDB33458 C 5H 13N 3O 131.1 14.32 0.34 Sakacin P_RT1 9.108385 7.484705 7.499489 8.776824 8.745436 8.911074 7.791091 Sakacin P_RT1 HMDB:HMDB38239 C 9H 16N 2O 4 216.1 2.3 0.59 Acacetin 7-(2G-rhamnosyl)-rutinoside 7.591045 7.823617 7.759973 7.728652 7.847168 7.812644 7.279482 7.423339 7.453988 7.950497 7.764478 7.396825 7.365455 7.526283 7.414486 7.51868 7.697982 7.964982 7.349965 7.408192 7.539122 7.125051 7.002361 7.412204 Acacetin 7-(2G-rhamnosyl)-rutinoside INCHIKEY:XQQFUXJSLVWQSS-UOMQSTFGSA-N C 34H 42O 18 738.2 10.31 0.01 1-Propenyl 1-(1-propenylthio)propyl disulfide_RT2 8.336826 8.383079 8.191103 8.245109 1-Propenyl 1-(1-propenylthio)propyl disulfide_RT2 HMDB:HMDB38967 C 9H 16S 3 220 9.65 0.06 (S)-Multifidol 2-[apiosyl-(1->6)-glucoside]_RT1 6.386028 5.954775 6.925102 6.518355 6.876457 6.845613 5.75889 5.119029 5.941723 6.179192 (S)-Multifidol 2-[apiosyl-(1->6)-glucoside]_RT1 HMDB:HMDB39930 C 22H 32O 13 504.2 7.74 0 MLS000859966-01!U-62066 6.249419 7.268549 7.15378 6.260372 7.508701 6.466244 6.733374 6.022559 5.534078 6.52317 5.902406 5.137636 5.98415 6.68104 6.592194 6.607243 MLS000859966-01!U-62066 INCHIKEY:FHEZDPDAYTVKKG-JLBKCEDKSA-N C 23H 34Cl 2N 2O 5S 520.2 10.03 0.02 PI(P-18:0/18:2(9Z,12Z)) 7.848352 7.663599 7.777339 7.712444 5.666212 7.945977 7.769241 7.839452 7.542382 7.105593 7.054193 6.644005 PI(P-18:0/18:2(9Z,12Z)) INCHIKEY:RGYSXVOPFFEANB-AEGOXGRRSA-N C 45H 83O 12P 846.6 0.8 0 5beta-1,3,7(11)-Eudesmatrien-8-one_RT7 8.295629 5beta-1,3,7(11)-Eudesmatrien-8-one_RT7 HMDB:HMDB35965 C 15H 20O 216.2 18.57 0.34 Vilazodone_RT2 7.632742 7.561819 8.223643 7.926401 Vilazodone_RT2 HMDB:HMDB15637 C 26H 27N 5O 2 441.2 8.56 0.73 Demethyltorosaflavone C_RT2 8.404736 8.518786 8.555023 8.0301 8.491108 8.587214 7.592266 7.856442 7.914525 7.66709 7.511377 8.00519 8.360147 8.041188 8.282891 8.511933 8.467845 7.747144 8.588503 8.273576 6.88505 7.796412 7.333024 Demethyltorosaflavone C_RT2 INCHIKEY:VILOWVUOQBNWPP-UHFFFAOYSA-N C 21H 14O 8 394.1 11.01 0 Robustone_RT10 5.946204 5.535423 7.709221 8.091741 7.634234 9.418239 5.576724 5.650865 6.978644 6.727267 Robustone_RT10 INCHIKEY:KGSSUTVUTPLSQW-UHFFFAOYSA-N C 21H 16O 6 364.1 17.24 0 Gln-Gln-Arg_RT1 8.368679 8.447896 8.294875 8.333354 8.449212 8.662247 6.339229 6.077123 6.621716 6.64753 6.375406 6.001515 7.996405 8.017972 8.342721 7.946259 8.069685 8.292912 6.532454 6.651391 6.443154 6.35462 6.527899 6.505035 Gln-Gln-Arg_RT1 INCHIKEY:NKCZYEDZTKOFBG-UHFFFAOYSA-N C 16H 30N 8O 6 430.2 1.43 0 N-Trifluoroacetyladriamycinol 7.450884 6.944955 5.274649 6.752623 6.125878 6.990611 6.700462 N-Trifluoroacetyladriamycinol HMDB:HMDB60586 C 29H 30F 3NO 12 641.2 11.52 0.1 Polyvidone_RT2 8.795415 8.513076 8.196399 7.824742 8.586139 7.244874 6.899637 7.139571 7.312029 7.639251 8.684987 7.914286 7.331217 8.736865 8.738285 8.304865 Polyvidone_RT2 HMDB:HMDB33843 C 6H 13NOP 2 177 12.57 0 Eriodictyol 3',4'-dimethyl ether 5-O-glucoside_RT2 9.257318 7.334305 7.457129 8.398726 7.803619 7.392901 Eriodictyol 3',4'-dimethyl ether 5-O-glucoside_RT2 INCHIKEY:JPYIPXMUZNPMBC-UHFFFAOYSA-N C 23H 26O 11 478.1 9.93 0.05 (E)-2-O-Cinnamoyl-beta-D-glucopyranose_RT1 5.981326 7.331156 6.908463 6.983356 6.987273 6.96377 7.141141 7.104373 7.058456 7.381493 6.992596 6.977166 7.50456 7.512831 7.338873 7.482401 7.343946 7.711334 7.11267 7.126729 (E)-2-O-Cinnamoyl-beta-D-glucopyranose_RT1 HMDB:HMDB35880 C 15H 18O 7 310.1 2.63 0.18 lysoPC 16:5 6.118482 5.904706 7.262074 7.977129 8.212943 6.688712 6.056136 7.178795 7.234036 lysoPC 16:5 INCHIKEY:BQNFYNWPHXWOIU-WEZXSMQGNA-N C 24H 40NO 7P 485.3 7.33 0 Cluster of N-Feruloylglycyl-L-phenylalanine_RT2 7.745741 7.94455 7.532763 7.173562 7.449804 6.907299 7.195325 7.021924 5.638747 5.198034 8.186342 7.810664 7.807641 7.759958 7.223129 7.301016 6.82714 6.310144 6.477894 7.437727 7.207055 6.555353 Cluster of N-Feruloylglycyl-L-phenylalanine_RT2 HMDB:HMDB29356 C 21H 22N 2O 6 398.1 8.92 0 N-Feruloylglycyl-L-phenylalanine_RT2 7.745741 7.505162 7.532763 7.173562 7.449804 6.907299 7.195325 7.021924 5.638747 5.198034 8.036438 7.810664 7.807641 7.759958 7.223129 7.301016 6.82714 6.310144 6.477894 7.437727 7.207055 6.555353 N-Feruloylglycyl-L-phenylalanine_RT2 HMDB:HMDB29356 C 21H 22N 2O 6 398.1 8.92 0 Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside_RT2 6.342237 5.378956 5.749887 7.195325 7.021924 5.638747 5.198034 8.153239 7.495857 7.320722 6.266705 6.017421 6.796893 6.310144 7.426463 7.200251 6.555353 Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside_RT2 HMDB:HMDB40896 C 19H 26O 9 398.2 8.87 0 5,7-Dihydroxy-3-methoxy-2-[3-methoxy-4-[(3-methyl-2-butenyl)oxy]phenyl]-4H-1-benzopyran-4-one_RT1 7.745741 7.94455 7.503813 7.173562 7.446099 6.87597 7.051975 7.522987 7.636367 7.759958 7.172248 7.277802 5.654996 6.477894 5.846055 5.398667 5,7-Dihydroxy-3-methoxy-2-[3-methoxy-4-[(3-methyl-2-butenyl)oxy]phenyl]-4H-1-benzopyran-4-one_RT1 INCHIKEY:FGCOHIKLPLTZAH-UHFFFAOYSA-N C 22H 22O 7 398.1 8.97 0 2-Hydroxyatrazine 7.527589 7.762074 7.798675 7.571692 7.588275 7.612288 7.083301 7.35233 7.322891 7.601073 6.959793 6.780964 5.911157 7.416176 7.744113 7.689775 7.366067 7.548982 7.333869 7.601239 7.07314 5.462378 2-Hydroxyatrazine CASNO:2163-68-0 C 8H 15N 5O 197.1 9.21 0 Methyl aminolevulinate_RT5 8.009873 9.323683 7.944792 9.174586 9.535269 9.001161 8.355413 Methyl aminolevulinate_RT5 HMDB:HMDB15127 C 6H 11NO 3 145.1 12.78 0 Canesceol_RT7 8.141468 Canesceol_RT7 HMDB:HMDB34084 C 29H 44O 11 568.3 23.12 0.85 Clotrimazole_RT1 6.079445 6.87254 6.863217 7.176738 5.937075 6.165209 6.469103 6.976986 5.821852 6.525178 6.830951 Clotrimazole_RT1 HMDB:HMDB01922 C 22H 17ClN 2 344.1 7.49 0.37 Hirsutidin 3-glucoside_RT1 6.125143 6.550556 6.305752 7.153802 Hirsutidin 3-glucoside_RT1 INCHIKEY:HOQYXINLVDTZAR-WXWBQYTQSA-O C 24H 27O 12 507.2 7.16 0.7 Luteolin 7-(6'''-acetylsophoroside)_RT3 5.391814 7.968738 Luteolin 7-(6'''-acetylsophoroside)_RT3 INCHIKEY:SDLRUUXTNVUGJL-ARCXQGCMSA-N C 29H 32O 17 652.2 9.07 0.87 N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide 8.107102 8.210661 8.288221 8.031523 5.367847 5.226218 6.62516 6.621044 5.843977 8.431631 7.886251 7.683859 8.108516 8.051133 8.059869 N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide HMDB:HMDB30193 C 22H 25NO 2 335.2 8.05 0 Myricetin 3,4'-diglucoside 7.579551 7.60855 7.567851 6.867495 7.381936 7.574872 5.353228 5.907104 6.616996 7.186006 7.074245 Myricetin 3,4'-diglucoside INCHIKEY:LLVOJEYSNCNXJN-PEIDBQPBSA-N C 27H 30O 18 642.1 10.36 0 Methyl trans-p-methoxycinnamate_RT1 7.396813 7.478172 7.493464 7.124846 7.510848 7.323594 7.670271 7.739738 7.584413 7.784243 7.79229 8.044131 7.466438 7.332628 7.608222 7.424144 6.849369 7.037239 7.961784 7.770654 7.583062 7.657311 7.344285 7.539931 Methyl trans-p-methoxycinnamate_RT1 HMDB:HMDB30752 C 11H 12O 3 192.1 1.45 0.22 gamma-L-Glutamyl-L-pipecolic acid_RT2 6.178327 6.517383 6.616883 5.263087 6.757885 6.734674 6.688798 7.105123 6.757591 6.409933 6.613547 7.450697 6.828582 7.57222 7.442 6.30616 gamma-L-Glutamyl-L-pipecolic acid_RT2 HMDB:HMDB38614 C 11H 18N 2O 5 258.1 8.68 0.21 gibberellin A2 O-beta-D-glucoside 5.629754 5.468409 5.37875 6.539971 7.030869 6.950386 7.570807 7.337894 7.593286 6.082246 5.709043 5.417056 6.494415 6.563181 5.873542 6.831325 6.363985 gibberellin A2 O-beta-D-glucoside INCHIKEY:WTKQZMGIUAMURO-VKFLIQGRSA-N C 25H 36O 11 512.2 9.93 0 5-Hydroxydantrolene 8.134645 8.154369 7.978521 8.253776 7.968975 7.895774 7.404257 7.381347 6.393499 8.097965 7.946959 8.183491 7.73855 7.809696 7.566145 7.707971 7.564674 6.947778 5-Hydroxydantrolene HMDB:HMDB60776 C 14H 10N 4O 6 330.1 8.21 0 4,4'-dihydroxybibenzyl_RT1 7.977801 7.895451 7.511131 7.881617 7.67183 7.965289 8.372835 7.78673 7.626737 7.474746 4,4'-dihydroxybibenzyl_RT1 INCHIKEY:URFNSYWAGGETFK-UHFFFAOYSA-N C 14H 14O 2 214.1 1.32 0.24 Talinolol_RT4 7.706669 7.768974 7.651479 7.297562 7.505557 7.240088 7.301824 7.033165 7.17318 7.701447 7.288622 7.501748 7.236104 Talinolol_RT4 HMDB:HMDB42020 C 20H 33N 3O 3 363.3 23.39 0.62 2-Hydroxyestrone sulfate_RT2 7.588491 7.26461 8.361054 8.108567 7.662343 2-Hydroxyestrone sulfate_RT2 HMDB:HMDB12622 C 18H 21O 6S 365.1 11.09 0.55 PE(15:0/17:2(9Z,12Z)) 5.045372 5.524256 6.886281 5.55276 7.486572 6.082293 PE(15:0/17:2(9Z,12Z)) INCHIKEY:JCOFRNMXHWYIPJ-OQCYZTJGSA-N C 37H 70NO 8P 687.5 1.43 0.49 Harmine_RT2 6.852506 7.036205 6.679118 6.69558 7.222255 7.523446 7.826504 7.972157 7.675471 7.721293 8.111511 7.964525 7.853998 7.673817 7.687757 7.913188 7.99179 8.012086 7.778021 8.213148 7.767142 8.054494 8.105425 8.0425 Harmine_RT2 CASNO:442-51-3 C 13H 12N 2O 212.1 10.07 0 Pantothenol 5.784301 6.367317 6.662379 5.841838 7.049012 6.397735 6.947839 8.529644 7.18851 7.221063 6.875719 8.164134 7.015261 7.131999 7.150062 6.461808 5.638863 Pantothenol HMDB:HMDB04231 C 9H 19NO 4 205.1 9.35 0.02 Cluster of Ala-Cys(Trioxidation)-Lys 6.996811 7.109645 6.626179 7.345725 7.256759 7.375267 6.587574 6.142107 7.322741 7.247112 7.049932 5.960682 6.252172 6.049749 6.659633 6.021094 Cluster of Ala-Cys(Trioxidation)-Lys INCHIKEY:YVORTHWWSSWRNA-UHFFFAOYSA-N C 12H 24N 4O 7S 368.1 9.46 0 Ala-Cys(Trioxidation)-Lys 6.996811 7.109645 6.626179 7.345725 7.256759 7.375267 6.587574 6.142107 7.322741 7.247112 7.049932 5.960682 6.252172 6.049749 6.659633 6.021094 Ala-Cys(Trioxidation)-Lys INCHIKEY:YVORTHWWSSWRNA-UHFFFAOYSA-N C 12H 24N 4O 7S 368.1 9.46 0 Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside 5.369022 7.131744 6.425869 5.367041 6.233096 Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside HMDB:HMDB40895 C 18H 24O 8 368.1 9.23 0.3 5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid 7.8676 7.798657 7.357963 7.086562 7.601228 7.159301 7.339427 7.821929 7.405297 7.937862 7.42525 7.732594 7.665609 7.631631 7.236223 6.510006 7.621923 7.216229 8.303391 7.915915 7.90129 7.13716 7.721753 7.190588 5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid INCHIKEY:RMDWPORTSLRMPB-SDHWVOLWSA-N C 19H 30O 6 354.2 0.87 0.85 DGTS 34:7 6.739532 6.593244 7.389656 7.327168 7.508857 7.147147 6.631664 7.419893 7.150137 5.937363 7.088421 7.139277 7.382576 7.237177 7.255666 7.313154 7.096597 7.062841 DGTS 34:7 INCHIKEY:GCJMTGPJBCVSGX-DRIVQARDSA-N C 44H 71NO 7 725.5 10 0.06 AFN911_RT1 7.622301 5.698934 6.65352 6.836867 8.718401 7.430772 8.147957 8.113136 8.423288 7.544338 5.287157 6.162294 7.862897 8.3867 8.775128 7.434883 8.279727 8.050677 AFN911_RT1 HMDB:HMDB13863 C 29H 33N 7O 2 511.3 7.44 0.15 Cluster of 2-Methoxymedicarpin_RT3 8.155646 9.610579 9.947159 8.310662 9.955222 9.729669 6.061967 6.437527 5.883131 7.958619 9.519561 8.765888 9.591362 9.866618 9.633014 8.030293 8.585988 8.963636 8.567507 7.625408 6.815937 6.622149 Cluster of 2-Methoxymedicarpin_RT3 INCHIKEY:YVBGQNQUTOVRER-UHFFFAOYSA-N C 17H 16O 5 300.1 9.73 0 2-Methoxymedicarpin_RT3 8.155646 9.610579 9.947159 8.310662 9.955222 9.727924 6.061967 6.437527 5.883131 7.958619 9.50154 8.419016 9.579357 9.866618 9.609546 8.030293 8.312444 8.822728 8.567059 7.597948 6.716916 6.418816 2-Methoxymedicarpin_RT3 INCHIKEY:YVBGQNQUTOVRER-UHFFFAOYSA-N C 17H 16O 5 300.1 9.73 0 2-(Benzylamino)-N-(4-methoxyphenyl)-2-thioxoacetamide_RT3 7.949174 5.671965 5.929529 5.375001 5.580782 6.412678 6.12531 6.194866 2-(Benzylamino)-N-(4-methoxyphenyl)-2-thioxoacetamide_RT3 CASNO:298217-89-7 C 16H 16N 2O 2S 300.1 9.81 0.11 Desmedipham 8.155646 8.157393 7.83611 8.310662 8.276538 8.512218 6.061967 6.437527 5.883131 6.291278 8.211411 8.574991 8.164289 8.280822 8.496675 8.030293 8.403392 8.513997 7.464408 7.597948 6.716916 6.418816 Desmedipham INCHIKEY:WZJZMXBKUWKXTQ-UHFFFAOYSA-N C 16H 16N 2O 4 300.1 9.65 0 Scutellarein 7-glucuronide-6-ferulate 8.882214 6.833307 5.796134 5.689371 6.645144 Scutellarein 7-glucuronide-6-ferulate INCHIKEY:XXRCMNSCVDUMPU-KMOGSMKMSA-N C 31H 26O 15 638.1 10.1 0.01 Cluster of 1'-Acetoxyeugenol acetate_RT2 5.432241 7.908759 8.393234 7.757936 8.250316 8.111888 7.742826 8.368949 8.096918 8.243724 8.64108 8.125308 7.940001 8.620839 7.58924 8.310156 7.939355 7.927706 Cluster of 1'-Acetoxyeugenol acetate_RT2 HMDB:HMDB36544 C 14H 16O 5 264.1 9.52 0 1'-Acetoxyeugenol acetate_RT2 5.432241 7.545187 8.170218 7.757936 8.008293 7.85765 7.742826 8.148129 7.756344 7.944206 8.257999 7.974601 7.940001 8.253072 7.58924 8.089934 7.939355 7.927706 1'-Acetoxyeugenol acetate_RT2 HMDB:HMDB36544 C 14H 16O 5 264.1 9.52 0 di-Hydroxymelatonin_RT2 7.545187 7.970927 7.757936 8.008293 7.85765 7.742826 7.867119 7.756344 7.569716 7.871787 7.940001 7.440603 7.939355 7.915113 di-Hydroxymelatonin_RT2 HMDB:HMDB61136 C 13H 16N 2O 4 264.1 9.41 0.08 PA(19:1(9Z)/0:0) 6.048019 6.597137 6.210275 6.577834 7.43734 7.113045 7.743191 6.041671 6.940495 7.291437 6.56019 6.223956 6.572884 6.310297 PA(19:1(9Z)/0:0) INCHIKEY:PBTCGPITOGPANY-KUFMOJEASA-N C 22H 43O 7P 450.3 1.34 0.01 MLS001049107-01! 7.656679 7.899601 7.660968 7.411013 7.728976 7.585811 5.880483 6.894771 7.614754 7.472691 7.473857 7.47595 7.489254 6.515022 6.417682 MLS001049107-01! INCHIKEY:SKCUFZLDTAYNBZ-UHFFFAOYSA-N C 19H 14O 9 386.1 9.12 0 6'''-(3-Hydroxy-3-methylglutaroyl)isoviolanthin_RT4 5.733106 5.439169 6.303817 7.12094 6.66122 7.562456 6'''-(3-Hydroxy-3-methylglutaroyl)isoviolanthin_RT4 INCHIKEY:HJERPRJJPPOOLZ-UKRWHDPRSA-N C 33H 38O 18 722.2 12.21 0.23 Longistylin C_RT2 7.269109 7.713397 7.468838 7.669333 7.885224 7.683652 7.91194 7.976933 7.873838 Longistylin C_RT2 HMDB:HMDB38544 C 20H 22O 278.2 2.48 0.02 1-Propenyl 1-(1-propenylthio)propyl disulfide_RT1 8.44743 8.412334 8.533185 8.323696 8.480072 8.612074 8.270399 7.913528 8.415638 8.646981 8.493196 8.433797 8.656972 8.675478 8.389956 8.650473 8.49927 8.417567 8.418452 1-Propenyl 1-(1-propenylthio)propyl disulfide_RT1 HMDB:HMDB38967 C 9H 16S 3 220 8.99 0 Sulfolithocholylglycine_RT4 7.651427 7.870378 7.846498 7.816432 7.833118 8.003207 7.603514 7.866433 Sulfolithocholylglycine_RT4 HMDB:HMDB02639 C 26H 43NO 7S 513.3 8.52 0 N-Lactoyl ethanolamine_RT5 8.073991 8.15283 8.007761 7.443057 7.731042 7.362976 7.460396 7.484219 7.899645 7.464571 7.709799 7.52361 7.473229 8.246848 N-Lactoyl ethanolamine_RT5 HMDB:HMDB32356 C 5H 11NO 3 133.1 10.09 0.07 Homomangiferin_RT1 7.38536 Homomangiferin_RT1 HMDB:HMDB41258 C 20H 20O 11 436.1 6.6 0.34 Glu-Pro_RT2 5.432003 6.196545 6.279488 5.609819 7.651572 6.647401 5.518907 6.21076 6.477594 6.548338 6.323261 Glu-Pro_RT2 INCHIKEY:YBTCBQBIJKGSJP-UHFFFAOYSA-N C 10H 16N 2O 5 244.1 8.76 0.09 17-Phenyl trinor-13,14-dihydroprostaglandin A2_RT3 6.44005 7.499399 7.00745 6.455793 7.227979 5.911279 17-Phenyl trinor-13,14-dihydroprostaglandin A2_RT3 CASNO:130209-80-2 C 23H 30O 4 370.2 17.81 0.68 MLS000069767-01!3'-AZIDO-2',3'-DIDEOXYURIDINE_RT1 6.140901 6.013744 6.859452 MLS000069767-01!3'-AZIDO-2',3'-DIDEOXYURIDINE_RT1 INCHIKEY:ZSNNBSPEFVIUDS-ATRFCDNQSA-N C 9H 11N 5O 4 253.1 1.44 0.28 (-)-1-Methylpropyl 1-propenyl disulfide_RT7 8.58783 (-)-1-Methylpropyl 1-propenyl disulfide_RT7 HMDB:HMDB34426 C 7H 14S 2 162.1 4.67 0.34 (Z)-Resveratrol 3,4'-diglucoside_RT3 5.273368 4.971948 5.674859 6.40927 8.468913 8.091545 7.747573 8.003222 8.035223 6.993835 7.655861 6.738844 6.374568 5.741161 7.331234 7.536304 7.409766 7.856884 7.999089 9.16469 (Z)-Resveratrol 3,4'-diglucoside_RT3 HMDB:HMDB39910 C 26H 32O 13 552.2 9.97 0.01 2-Chloromaleylacetate_RT2 7.509595 8.173152 2-Chloromaleylacetate_RT2 HMDB:HMDB60347 C 6H 5ClO 5 192 20.81 0.38 Cyclocytidine 5.778077 7.00948 6.154958 7.226191 6.495234 6.657893 6.957362 6.089231 7.416814 7.071411 7.970403 5.710407 Cyclocytidine CASNO:31698-14-3 C 9H 11N 3O 4 225.1 9.41 0.08 PI(18:4(6Z,9Z,12Z,15Z)/0:0)_RT2 7.186941 7.136167 7.984273 7.290775 7.516743 8.480554 6.664549 7.630411 7.331733 7.639686 7.825598 8.058159 PI(18:4(6Z,9Z,12Z,15Z)/0:0)_RT2 INCHIKEY:RZLNVOWKGBDTLF-PDWVIOGTSA-N C 27H 45O 12P 592.3 2.6 0.02 2-(4-Methyl-5-thiazolyl)ethyl butanoate_RT9 8.157368 2-(4-Methyl-5-thiazolyl)ethyl butanoate_RT9 HMDB:HMDB32418 C 10H 15NO 2S 213.1 25.57 0.34 Hygromycin B_RT1 6.184457 5.733932 6.64493 6.403789 6.141072 6.000466 7.28181 7.493446 7.014555 7.652903 7.9716 7.984157 6.810972 5.358644 6.264291 6.312074 6.570871 7.162193 6.983073 7.147873 7.184829 Hygromycin B_RT1 HMDB:HMDB34229 C 20H 37N 3O 13 527.2 1.44 0 MLS002153789-01!Benfluorex hydrochloride23642-66-2_RT1 7.42778 MLS002153789-01!Benfluorex hydrochloride23642-66-2_RT1 INCHIKEY:NLOALSPYZIIXEO-UHFFFAOYSA-N C 19H 21ClF 3NO 2 387.1 1.52 0.34 Isoscutellarein 4'-methyl ether 8-(2''-sulfatoglucoside)_RT4 8.482081 8.570785 8.744106 8.284738 8.552695 8.339781 Isoscutellarein 4'-methyl ether 8-(2''-sulfatoglucoside)_RT4 INCHIKEY:ICXGFKZMXFCHLZ-BNFARACKSA-N C 22H 22O 14S 542.1 7.15 0.52 (E)-4'-Methylresveratrol 3-glucoside_RT1 6.774906 6.720738 7.912359 6.943345 7.142632 6.941891 7.295828 7.150111 7.093699 7.309237 7.139807 7.788855 6.832666 6.161955 6.44797 6.580281 6.579437 6.957004 6.541926 6.904877 6.604897 7.074158 6.531401 6.906642 (E)-4'-Methylresveratrol 3-glucoside_RT1 HMDB:HMDB34117 C 21H 24O 8 404.1 1.46 0.03 N-Arachidonoyl-3-hydroxy-.gamma.-aminobutyric Acid_RT1 8.433336 8.031926 7.828174 7.660843 6.679725 N-Arachidonoyl-3-hydroxy-.gamma.-aminobutyric Acid_RT1 CASNO:959761-62-7 C 24H 39NO 4 405.3 2.12 0.06 PC(O-5:0/0:0)[R]_RT2 8.050433 PC(O-5:0/0:0)[R]_RT2 INCHIKEY:FBCWZRYNKHOPFU-CYBMUJFWSA-N C 13H 30NO 6P 327.2 1.67 0.34 Pivmecillinam_RT1 5.437438 6.402403 7.357637 6.893111 6.727475 7.150169 6.004351 Pivmecillinam_RT1 HMDB:HMDB15543 C 21H 33N 3O 5S 439.2 1.45 0 Shearinine D_130028 7.37906 5.999277 7.259591 Shearinine D_130028 INCHIKEY:DFVYLDHDFLHIAA-ROIQTPFMSA-N C 37H 45NO 6 599.3 7.66 0.63 Asn-Asn 5.842294 6.22002 5.811238 6.400638 6.55248 6.423328 7.30107 7.103312 6.850906 7.102597 7.034757 7.100266 8.219302 7.405803 6.168333 7.04487 6.645535 6.757125 Asn-Asn INCHIKEY:RJUHZPRQRQLCFL-UHFFFAOYSA-N C 8H 14N 4O 5 246.1 9.64 0 5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside_RT7 8.285421 5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside_RT7 INCHIKEY:YIVXUBJSZSRYMU-KAGWZWMSSA-N C 27H 32O 16 612.2 11.2 0.34 Biotin sulfone_RT1 8.18794 8.146246 8.320606 8.495584 8.35648 8.514028 8.102108 7.621717 8.163776 8.075773 8.218709 7.826167 8.671862 8.280286 8.305527 8.366785 8.520202 7.790183 7.889246 7.92428 Biotin sulfone_RT1 HMDB:HMDB04818 C 10H 16N 2O 5S 276.1 9.37 0.11 Asn-Gln_RT2 7.430758 7.359715 7.441803 7.949445 7.612598 7.731964 7.307834 7.12754 7.325824 7.240047 7.639303 7.442096 7.444313 8.207232 8.245552 8.3851 7.857374 7.819806 Asn-Gln_RT2 INCHIKEY:QCWJKJLNCFEVPQ-UHFFFAOYSA-N C 9H 16N 4O 5 260.1 9.73 0 N-cis-Caffeoyltyramine 8.719647 8.817731 8.631908 8.76104 8.847557 9.059031 8.938603 8.863609 8.6385 8.388806 8.585197 8.608103 8.798317 8.929108 8.870163 9.248027 9.165436 9.249215 9.715348 9.129291 8.832227 9.400518 9.125503 8.626083 N-cis-Caffeoyltyramine HMDB:HMDB33026 C 17H 17NO 4 299.1 9.73 0.01 Bromacil_RT3 7.754017 7.847079 7.657699 8.025789 7.525483 7.910776 7.437359 7.985308 7.889096 Bromacil_RT3 CASNO:314-40-9 C 9H 13BrN 2O 2 260 10.17 0.8 Furano[2'',3'':6,7]aurone_RT1 5.682499 6.985381 7.104471 7.014369 7.232829 7.373361 5.074318 6.930319 6.907356 7.23942 6.868301 7.505353 7.073507 6.659459 6.572383 6.862042 6.920635 6.279412 Furano[2'',3'':6,7]aurone_RT1 INCHIKEY:YVBYFIDGVMQYJN-UHFFFAOYSA-N C 17H 10O 3 262.1 8.52 0 Vicriviroc Malate 7.174627 7.318987 7.529619 Vicriviroc Malate INCHIKEY:HQJIGHNTROUVLT-RIAYWLAYSA-N C 32H 44F 3N 5O 7 667.3 8.02 0.16 5-Amino-1-(5-phospho-D-ribosyl)imidazole_RT3 7.738014 5-Amino-1-(5-phospho-D-ribosyl)imidazole_RT3 INCHIKEY:PDACUKOKVHBVHJ-ZRTZXPPTSA-N C 8H 14N 3O 7P 295.1 16.92 0.34 N-[2-(4-Prenyloxyphenyl)ethyl]tiglamide_RT2 6.197397 7.541981 7.282703 7.137022 7.171675 7.09183 6.550642 6.991897 7.222475 6.794896 7.818952 7.130824 7.591543 7.306825 7.732642 N-[2-(4-Prenyloxyphenyl)ethyl]tiglamide_RT2 HMDB:HMDB41142 C 18H 25NO 2 287.2 7.15 0 Tamoxifen-N-glucuronide_RT1 5.891856 5.938446 5.932684 6.189278 7.095027 6.288959 7.779548 Tamoxifen-N-glucuronide_RT1 HMDB:HMDB60616 C 32H 38NO 7 548.3 1.35 0.3 1,7-Diphenyl-4-hepten-3-one_RT7 5.248032 6 6.77561 6.29094 7.580596 5.676943 7.196647 1,7-Diphenyl-4-hepten-3-one_RT7 HMDB:HMDB31873 C 19H 20O 264.2 10.41 0.35 19-norcholestanol_RT2 7.350446 7.499203 7.7303 7.886326 19-norcholestanol_RT2 INCHIKEY:YPUSVPPKDFWEHB-PDCPANKYSA-N C 26H 46O 374.4 10.29 0.78 Butyl lactate_RT1 5.733301 7.765115 6.022657 6.554845 5.096382 6.247187 6.122687 6.227838 Butyl lactate_RT1 HMDB:HMDB40254 C 7H 14O 3 146.1 1.47 0.03 Gravacridonetriol glucoside_RT1 6.776835 7.650896 7.521533 7.529923 6.793229 7.354677 7.454225 6.857452 8.054843 Gravacridonetriol glucoside_RT1 HMDB:HMDB29331 C 25H 29NO 11 519.2 10.1 0.05 NCGC00385660-01!(10R)-2,8-dihydroxy-1-methoxy-6-methyl-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one_RT1 7.540928 7.588432 6.69339 6.803964 7.175659 5.210152 6.239197 NCGC00385660-01!(10R)-2,8-dihydroxy-1-methoxy-6-methyl-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one_RT1 INCHIKEY:RVKRJABUQLMQNO-IPZRHRPYSA-N C 22H 24O 9 432.1 7.26 0 Bicyclo-prostaglandin E1 6.753952 6.314232 6.861216 6.946638 6.985894 6.972049 6.032173 6.566335 6.391673 5.936511 5.548372 6.852208 9.054597 6.961834 7.079053 6.946714 6.651341 6.223943 6.873405 6.316792 6.03203 Bicyclo-prostaglandin E1 CASNO:1283861-32-4 C 20H 32O 4 336.2 1.43 0 Imidaprilat_RT1 8.531155 8.639826 8.013569 8.81654 7.523568 8.546856 7.989889 7.794657 8.460839 8.707758 7.825031 8.546238 8.430917 7.679408 7.561569 Imidaprilat_RT1 HMDB:HMDB41908 C 18H 23N 3O 6 377.2 9.12 0.35 PyroGlu-Lys_RT2 6.68238 6.277946 5.659739 6.582812 6.564328 7.210595 6.615687 6.036841 6.641292 6.145836 6.101179 7.509458 7.520084 5.885937 6.070296 PyroGlu-Lys_RT2 INCHIKEY:NJNKDMFTMAKPIE-UHFFFAOYSA-N C 11H 19N 3O 4 257.1 10.13 0.05 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate_RT1 7.132143 7.660451 7.512461 7.226465 6.896814 6.821336 6.381163 6.895359 6.821516 6.299241 6.980097 8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate_RT1 HMDB:HMDB37333 C 22H 22O 15S 558.1 2.54 0 Phosphonic acid, 1,2-ethanediylbis-, tetraethyl ester_RT3 5.562339 6.08287 7.252662 6.749742 7.055856 7.849817 7.973012 Phosphonic acid, 1,2-ethanediylbis-, tetraethyl ester_RT3 CASNO:995-32-4 C 10H 24O 6P 2 302.1 6.99 0.86 Cyclobrassinin sulfoxide_RT3 7.25576 8.2566 6.277425 7.805701 8.631922 7.424567 7.787274 8.769807 8.859505 Cyclobrassinin sulfoxide_RT3 HMDB:HMDB38570 C 11H 10N 2OS 2 250 15.09 0 Cilnidipine_RT3 8.228363 8.207231 8.166931 7.095703 7.539961 7.587696 6.779131 7.473382 7.806447 8.011433 7.636099 7.870085 7.753409 7.290673 7.261556 7.320609 Cilnidipine_RT3 INCHIKEY:KJEBULYHNRNJTE-DHZHZOJOSA-N C 27H 28N 2O 7 492.2 10.48 0.03 Garcimangosone D_RT3 7.428183 7.464303 Garcimangosone D_RT3 HMDB:HMDB38066 C 19H 20O 9 392.1 8.29 0.42 2-Carboxyarabinitol 5-phosphate_RT1 8.836849 8.609801 8.699521 8.323026 8.301705 8.380662 7.465953 7.601164 7.601423 7.677424 7.133418 5.829252 8.180152 8.049633 8.183951 8.462797 8.152641 8.051791 7.296593 7.574929 6.997904 6.750073 6.576334 2-Carboxyarabinitol 5-phosphate_RT1 HMDB:HMDB40924 C 6H 13O 10P 276 9.69 0.01 PS 47:6_RT2 7.569571 7.593608 PS 47:6_RT2 INCHIKEY:LAXLUENHSRTZDN-LSPVHVKBNA-N C 53H 92NO 10P 933.6 2.55 0.42 366-70-1_RT5 8.950291 8.911988 9.044065 8.939844 8.657686 8.890491 8.377902 8.519723 8.822844 8.785111 8.987318 8.530765 8.81027 9.083622 8.778287 8.553556 9.045701 8.956776 8.54791 8.815402 8.75357 8.806493 8.645931 8.711202 366-70-1_RT5 INCHIKEY:CPTBDICYNRMXFX-UHFFFAOYSA-N C 12H 19N 3O 221.2 24.46 0.23 18-Carboxy-dinor-LTE4_RT1 7.829395 7.293468 7.043819 7.165342 18-Carboxy-dinor-LTE4_RT1 HMDB:HMDB12607 C 21H 31NO 7S 441.2 7.66 0.61 Cyclopentasiloxane, decamethyl-_RT4 8.291887 8.196339 Cyclopentasiloxane, decamethyl-_RT4 CASNO:541-02-6 C 10H 30O 5Si 5 370.1 5.56 0.62 Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside]_RT1 7.019265 7.205409 7.155078 7.906828 7.528059 8.668968 6.592647 6.954911 6.571091 5.996449 6.798827 Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside]_RT1 HMDB:HMDB37603 C 21H 30O 11 458.2 9.14 0 Axitinib_RT5 6.963008 7.247547 7.974805 7.592389 7.871684 7.682012 6.081261 6.573916 5.646863 6.403126 7.625067 7.97324 7.744017 7.792744 5.547605 5.688458 Axitinib_RT5 INCHIKEY:RITAVMQDGBJQJZ-FMIVXFBMSA-N C 22H 18N 4OS 386.1 8.25 0.06 2',4',6'-Trihydroxydihydrochalcone 4'-glucoside_RT2 6.775061 7.068298 8.159289 7.906859 7.409968 5.975476 7.788437 2',4',6'-Trihydroxydihydrochalcone 4'-glucoside_RT2 HMDB:HMDB37484 C 21H 24O 9 420.1 9.33 0.11 Moringyne_RT2 7.114465 7.963399 8.044405 8.360025 7.460518 8.262465 8.785912 8.691894 8.630153 8.689945 8.934873 7.861273 7.035202 7.878367 8.112045 7.925449 7.944182 7.65615 7.995606 8.09599 8.592975 9.096841 7.989954 Moringyne_RT2 HMDB:HMDB31724 C 15H 20O 7 312.1 10.18 0.05 10-oxo-nonadecanoic acid 8.397592 8.445755 8.406577 8.337667 8.261109 8.258965 8.325179 8.145733 8.255641 8.276901 8.283633 8.133857 8.223982 8.241952 8.141354 8.331782 8.461946 8.417644 8.225203 8.164483 8.113621 8.189342 7.761028 8.000669 10-oxo-nonadecanoic acid INCHIKEY:PEBIXVCZWGYSTN-UHFFFAOYSA-N C 19H 36O 3 312.3 1.47 0.01 PS(15:0/0:0)_RT2 7.707705 6.327885 5.536985 7.686134 PS(15:0/0:0)_RT2 INCHIKEY:ZNJXHPANAYTCNZ-MOPGFXCFSA-N C 21H 42NO 9P 483.3 7.42 0.47 Procyanidin A2_RT5 10.09335 9.972905 10.1097 10.25073 10.01551 10.00793 9.755834 9.61586 9.668092 9.490926 9.3875 8.613723 10.17122 10.09328 9.265968 9.722844 9.710452 9.715181 9.785557 9.476547 8.895965 8.525496 8.29382 Procyanidin A2_RT5 CASNO:41743-41-3 C 30H 24O 12 576.1 12.89 0.02 Kaempferol 8-C-sulfate_RT2 7.966063 7.80981 Kaempferol 8-C-sulfate_RT2 INCHIKEY:LXSRUEIBKBIXFV-UHFFFAOYSA-N C 15H 10O 9S 366 10.73 0.46 NCGC00169232-02!(3R)-5,6,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one_RT2 6.756183 6.657033 7.341501 7.351397 6.917389 6.80761 7.289882 7.523809 7.283078 7.405759 7.352729 5.902761 NCGC00169232-02!(3R)-5,6,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one_RT2 INCHIKEY:WWWGLKAMMZTBJU-SCSAIBSYSA-N C 10H 10O 5 210.1 9.79 0.01 SAICAR_RT1 7.178632 7.156572 6.955719 6.915339 6.866385 7.038108 6.667813 6.943318 7.407339 7.440876 5.338151 5.475121 SAICAR_RT1 HMDB:HMDB00797 C 13H 19N 4O 12P 454.1 9.9 0.01 Ethalfluralin 6.732765 7.213238 6.370312 5.538611 6.324234 Ethalfluralin CASNO:55283-68-6 C 13H 14F 3N 3O 4 333.1 7.42 0 Imidacloprid_RT2 6.441415 7.383564 Imidacloprid_RT2 CASNO:138261-41-3 C 9H 10ClN 5O 2 255.1 9.5 0.37 Harpagoside 6.223146 7.491973 7.655337 7.976806 7.571347 7.469056 8.395142 8.420834 8.253091 8.260983 8.147037 8.522029 8.211972 8.092196 8.034491 7.591711 7.632737 7.484962 8.478544 7.982605 7.630239 5.768464 6.687297 7.334479 Harpagoside INCHIKEY:KVRQGMOSZKPBNS-FMHLWDFHSA-N C 24H 30O 11 494.2 8.63 0 3-Deaza-2'-deoxyadenosine 7.439543 7.418592 7.68638 7.508873 7.717734 7.683154 7.771564 8.010246 7.814845 7.718492 7.704323 7.626867 7.847458 7.923994 7.815085 7.789312 7.799228 7.81774 3-Deaza-2'-deoxyadenosine CASNO:78582-17-9 C 11H 14N 4O 3 250.1 10.16 0.11 Methionine sulphone, butyl ester_RT1 6.829825 6.969274 7.995546 6.747032 7.891444 8.127743 6.553547 7.678771 5.778669 7.625708 7.102189 5.843697 6.189579 7.760145 7.058095 6.92606 7.65202 7.164892 Methionine sulphone, butyl ester_RT1 CASNO:1037597-51-5 C 9H 19NO 4S 237.1 1.22 0.3 Cluster of Acetic acid, 2,2'-[oxybis(2,1-ethanediyloxy)]bis-_RT1 6.736149 6.745345 6.818978 6.511352 7.279799 7.083974 7.454297 7.924214 7.881094 7.838064 7.987037 7.461883 7.355848 7.337293 7.695036 5.597122 6.564518 7.647388 7.885473 7.813144 Cluster of Acetic acid, 2,2'-[oxybis(2,1-ethanediyloxy)]bis-_RT1 CASNO:13887-98-4 C 8H 14O 7 222.1 9.52 0.22 Acetic acid, 2,2'-[oxybis(2,1-ethanediyloxy)]bis-_RT1 6.736149 6.745345 6.818978 6.511352 7.279799 7.083974 7.454297 7.924214 7.881094 7.838064 7.987037 7.461883 7.355848 7.337293 7.695036 5.597122 6.564518 7.647388 7.885473 7.813144 Acetic acid, 2,2'-[oxybis(2,1-ethanediyloxy)]bis-_RT1 CASNO:13887-98-4 C 8H 14O 7 222.1 9.52 0.22 Isoflavone 7.52476 7.468863 7.461883 7.615326 Isoflavone CASNO:574-12-9 C 15H 10O 2 222.1 9.61 0.44 Adenosine thiamine triphosphate 6.813728 7.693077 7.149568 7.242785 7.322546 7.896224 7.399859 Adenosine thiamine triphosphate HMDB:HMDB13646 C 22H 31N 9O 13P 3S 754.1 12.13 0.12 PtdIns-(3,5)-P2 (1,2-dioctanoyl)_RT2 5.870507 7.262385 6.981861 6.624052 7.034573 7.272933 5.797263 6.348651 4.695531 5.606626 6.395087 6.272512 6.896586 7.047541 7.148189 7.407148 7.342645 PtdIns-(3,5)-P2 (1,2-dioctanoyl)_RT2 INCHIKEY:QXHVLVSULWMTCV-UHFFFAOYSA-N C 25H 49O 19P 3 746.2 10.48 0 2,6-Dimethoxy-4-propylphenol 7.741474 7.822385 8.025477 7.904462 7.78208 7.902083 5.948424 6.514429 8.053098 7.702753 7.868937 7.757217 7.904619 8.193933 5.671659 5.82021 6.070217 2,6-Dimethoxy-4-propylphenol HMDB:HMDB36226 C 11H 16O 3 196.1 1.47 0 Murrayazolinine_RT2 7.749534 7.564119 7.658201 7.914903 7.733016 7.930269 7.918725 8.057855 7.836183 7.800843 8.070663 7.157668 7.424196 7.960879 7.952275 7.569801 7.468241 7.655321 7.704292 7.771276 8.281728 7.373847 7.975818 7.48047 Murrayazolinine_RT2 HMDB:HMDB30183 C 23H 27NO 2 349.2 1.87 0.78 PyroGlu-Pro_RT11 8.472217 8.543167 8.698998 8.693044 8.649746 PyroGlu-Pro_RT11 INCHIKEY:PFEJJYZYEFRQEA-UHFFFAOYSA-N C 10H 14N 2O 4 226.1 25.95 0 Pelargonidin 3-lathyroside_RT3 7.167926 7.701931 7.19961 7.514596 6.88901 6.738553 6.0825 6.092667 Pelargonidin 3-lathyroside_RT3 INCHIKEY:NKUOSFBSKVBOJC-HVHHODJLSA-O C 26H 29O 14 565.2 9.51 0 Orcein_RT2 7.835858 7.832802 8.183547 Orcein_RT2 HMDB:HMDB39777 C 28H 24N 2O 7 500.2 4.34 0.87 Met-Met_RT3 5.948642 5.630443 6.657188 7.269503 6.321587 6.652614 6.729465 7.416334 7.256153 7.462265 7.696672 7.300168 7.227542 7.123238 6.140239 Met-Met_RT3 INCHIKEY:ZYTPOUNUXRBYGW-UHFFFAOYSA-N C 10H 20N 2O 3S 2 280.1 10.62 0.01 Citrusin C_RT3 7.922017 Citrusin C_RT3 HMDB:HMDB38708 C 16H 22O 7 326.1 6.39 0.34 Glycerophosphocholine_RT2 5.707584 6.306308 5.624147 6.365568 7.264846 6.732934 5.679959 Glycerophosphocholine_RT2 HMDB:HMDB00086 C 8H 20NO 6P 257.1 8.05 0.5 CerP 38:2 8.305325 CerP 38:2 INCHIKEY:GHBKYWUYIWIRDK-HJOGSYLWSA-N C 38H 74NO 6P 671.5 0.64 0.34 trans-3,3',4',5,5',7-Hexahydroxyflavanone 9.179322 8.061089 9.308043 8.108211 9.191605 7.549785 7.453274 5.5328 9.182785 7.784482 7.459976 7.195379 7.632711 7.730827 9.218731 9.217432 8.907766 7.665117 9.046112 7.513106 6.356873 trans-3,3',4',5,5',7-Hexahydroxyflavanone HMDB:HMDB30835 C 15H 12O 8 320.1 8.36 0.01 6-Methyl 2-galloylgalactarate_RT1 7.319234 7.583709 7.549891 7.739121 7.442022 7.248541 7.377337 7.32758 5.665492 7.535637 6.683177 7.809879 7.269005 7.318837 6.554697 6.900524 7.194409 7.540425 7.242105 6-Methyl 2-galloylgalactarate_RT1 HMDB:HMDB36934 C 14H 16O 12 376.1 9.4 0 2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid_RT5 6.951834 7.279464 5.458833 7.116108 2-Amino-4-[(2-hydroxy-1-oxopropyl)amino]butanoic acid_RT5 HMDB:HMDB31412 C 7H 14N 2O 4 190.1 14.93 0.7 Dedimethylchlorpromazine 7.272781 Dedimethylchlorpromazine HMDB:HMDB61134 C 15H 15ClN 2S 290.1 8.63 0.34 Alpha-Trisaccharide_RT2 7.402073 Alpha-Trisaccharide_RT2 HMDB:HMDB06595 C 20H 37NO 14 515.2 7.49 0.34 PS(18:2(9Z,12Z)/18:3(9Z,12Z,15Z))_RT2 7.145734 PS(18:2(9Z,12Z)/18:3(9Z,12Z,15Z))_RT2 HMDB:HMDB12403 C 42H 72NO 10P 781.5 3.9 0.34 Orientin 2''-acetate_RT2 7.626787 7.328862 Orientin 2''-acetate_RT2 INCHIKEY:BUWALTSLLYTARL-LWXXMOAQSA-N C 23H 22O 12 490.1 9.29 0.51 Dimethicone_RT11 6.639614 7.804778 5.988659 8.29111 6.544653 8.010675 6.35159 8.442158 5.89413 6.35332 8.049525 8.051726 8.371485 8.428901 5.730384 5.627734 5.493811 7.441754 Dimethicone_RT11 HMDB:HMDB33532 C 6H 18OSi 2 162.1 26.95 0.04 Terpinolene oxide_RT4 8.191781 7.571694 8.578196 8.69977 7.633285 7.487866 7.52142 Terpinolene oxide_RT4 HMDB:HMDB37009 C 10H 16O 152.1 7.34 0.07 Ceanothine C 7.527269 5.063464 6.64395 6.703994 Ceanothine C HMDB:HMDB29340 C 26H 38N 4O 4 470.3 0.96 0.46 6-Thioguanosine monophosphate 6.683917 5.796012 7.042744 7.160654 6.708584 6.952625 5.846155 5.881139 6.489394 7.060536 8.020952 7.714455 7.566487 6-Thioguanosine monophosphate HMDB:HMDB60415 C 10H 14N 5O 7PS 379 9.14 0 Bis-gamma-glutamylcysteinylbis-beta-alanine_RT1 7.173091 7.57464 Bis-gamma-glutamylcysteinylbis-beta-alanine_RT1 HMDB:HMDB29413 C 22H 36N 6O 12S 2 640.2 5.94 0.85 Ganciclovir 9.067064 8.474745 8.348194 8.709831 8.945544 8.900416 7.43094 7.533655 7.346373 7.482341 8.20566 7.570341 8.075144 7.768436 7.594398 7.594645 7.311179 7.335726 7.627335 7.328427 7.722239 7.768539 Ganciclovir HMDB:HMDB15139 C 9H 13N 5O 4 255.1 9.58 0 Retrocalamin_RT2 8.511627 5.86937 Retrocalamin_RT2 HMDB:HMDB38159 C 24H 30O 9 462.2 8.38 0.78 Mitiglinide 6.624958 6.631968 7.176879 6.810565 7.250363 7.425653 7.491988 7.371614 7.2981 7.737432 7.656595 7.747875 7.515042 7.545918 7.023761 7.699146 7.720391 7.81851 7.597498 7.945511 7.897549 8.050946 7.897335 7.979192 Mitiglinide HMDB:HMDB15382 C 19H 25NO 3 315.2 7.25 0 Maximaisoflavone A 7.240704 7.201212 7.412453 7.186795 7.099115 7.788395 6.493701 6.743517 6.734591 6.253532 7.272515 Maximaisoflavone A INCHIKEY:HDEHMKSXXSBSHM-UHFFFAOYSA-N C 17H 10O 6 310 11.54 0.02 Danielone_RT8 7.784766 8.562856 8.399165 Danielone_RT8 HMDB:HMDB31704 C 10H 12O 5 212.1 16.01 0.01 NCGC00381449-01!3-(3-chloro-1,2-dihydroxypropyl)-8-hydroxy-6-methoxyisochromen-1-one 7.312271 6.860635 6.741426 7.030041 7.008384 5.723925 7.051664 6.266037 6.8456 5.969644 NCGC00381449-01!3-(3-chloro-1,2-dihydroxypropyl)-8-hydroxy-6-methoxyisochromen-1-one INCHIKEY:FJYFQXJJSFYJQV-UHFFFAOYSA-N C 13H 13ClO 6 300 9.84 0 MLS000517268-01!_RT1 7.893207 MLS000517268-01!_RT1 INCHIKEY:QTYUIEDCERYPNJ-UHFFFAOYSA-N C 12H 17N 5O 6 327.1 6.44 0.34 Methylthiomethyl 2-methylbutanethiolate_RT7 8.279083 8.302919 8.209921 8.142345 8.256477 8.351271 8.499207 7.202459 8.425722 5.687827 8.040812 6.235952 8.56601 8.188655 8.217119 8.049176 8.028636 8.179707 7.726989 8.445073 6.687384 7.798413 8.480789 7.476542 Methylthiomethyl 2-methylbutanethiolate_RT7 HMDB:HMDB31714 C 7H 14OS 2 178 25.05 0.06 Cluster of Hoslundal_RT2 7.883331 7.922676 7.11201 6.012005 7.599729 6.164499 6.892282 5.397683 6.470531 7.719985 7.222744 7.467583 7.597109 7.350364 7.084587 6.943618 Cluster of Hoslundal_RT2 INCHIKEY:XGCZMWGDBJLFPV-UHFFFAOYSA-N C 18H 14O 5 310.1 9.43 0.64 Hoslundal_RT2 7.883331 7.922676 7.11201 6.012005 7.599729 6.164499 6.892282 5.397683 6.470531 7.719985 7.222744 7.467583 7.597109 7.350364 7.084587 6.943618 Hoslundal_RT2 INCHIKEY:XGCZMWGDBJLFPV-UHFFFAOYSA-N C 18H 14O 5 310.1 9.43 0.64 MLS001148602-01! 6.800603 7.11201 6.012005 7.599729 6.164499 6.892282 5.397683 6.470531 6.555868 7.222744 7.467583 7.597109 7.350364 7.084587 6.943618 MLS001148602-01! INCHIKEY:ZZORFUFYDOWNEF-UHFFFAOYSA-N C 12H 14N 4O 4S 310.1 9.36 0.09 Quercetin 3-(2'''-galloylglucosyl)-(1->2)-alpha-L-arabinofuranoside_RT1 8.001379 8.114313 8.923717 8.347802 7.445682 8.79045 6.214478 5.707506 6.28854 7.510127 6.265285 7.166474 Quercetin 3-(2'''-galloylglucosyl)-(1->2)-alpha-L-arabinofuranoside_RT1 INCHIKEY:JPICQHQVPWZCIW-ZNFLAGFDSA-N C 33H 32O 20 748.1 2.55 0 (2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol_RT1 6.786811 7.439978 6.342194 6.401992 7.499007 7.66765 6.559034 6.857494 6.846662 7.175889 6.972554 7.205246 (2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol_RT1 HMDB:HMDB38911 C 13H 12O 4 232.1 7.2 0 4-Oxo-4-(4-(trifluoromethoxy)anilino)-2-butenoic acid 7.446192 7.482729 7.308982 7.200669 7.121284 7.641218 6.382524 6.285278 6.358266 6.137797 6.055974 6.394999 7.835727 7.636805 7.335601 7.649224 6.406244 6.342103 6.713597 4-Oxo-4-(4-(trifluoromethoxy)anilino)-2-butenoic acid CASNO:298217-69-3 C 11H 8F 3NO 4 275 9.49 0 Isoliquiritigenin 4-O-(5'''-O-p-coumaroyl)-apiofuranosyl-(1'''->2''')-glucoside 7.316312 7.236035 7.197161 5.801514 7.272457 6.802639 5.743202 5.884506 5.662351 7.025242 6.799971 6.567212 5.915156 6.471962 Isoliquiritigenin 4-O-(5'''-O-p-coumaroyl)-apiofuranosyl-(1'''->2''')-glucoside INCHIKEY:DBMYJNREMDOYPY-NHOXHEKASA-N C 35H 36O 15 696.2 10.88 0 3-(3,4-Dimethoxyphenyl)-7-hydroxy-4-phenylcoumarin_RT3 7.622206 7.221615 7.076624 7.529924 3-(3,4-Dimethoxyphenyl)-7-hydroxy-4-phenylcoumarin_RT3 CASNO:720674-20-4 C 23H 18O 5 374.1 8.23 0.27 trans-S-(1-Propenyl)-L-cysteine_RT2 6.961437 6.322464 6.770057 6.350666 6.525936 6.937385 6.728558 6.889192 7.118183 6.935052 7.30042 7.227064 7.122615 7.350632 5.874644 6.18133 6.671291 6.420473 5.60241 6.733115 6.872641 6.400053 trans-S-(1-Propenyl)-L-cysteine_RT2 HMDB:HMDB29440 C 6H 11NO 2S 161.1 8.36 0 1-O-E-Cinnamoyl-(6-arabinosylglucose)_RT2 6.789002 6.147745 7.446819 5.66918 6.833909 5.76208 5.923397 6.768601 1-O-E-Cinnamoyl-(6-arabinosylglucose)_RT2 HMDB:HMDB30294 C 20H 26O 11 442.1 8.49 0 Metronidazole_RT1 6.869005 7.036695 6.939459 7.382234 6.989902 7.341106 7.446437 6.839705 7.190001 7.215602 7.466352 7.333616 6.974004 7.194901 7.175876 7.047751 7.1635 7.125729 7.24188 7.137668 7.18721 7.321319 7.246875 7.397004 Metronidazole_RT1 CASNO:443-48-1 C 6H 9N 3O 3 171.1 10.25 0.07 Ipratropium bromide 6.052145 5.925242 7.141871 6.387315 7.018191 6.792134 7.014552 6.004171 6.898861 6.859983 5.518936 6.585155 6.792619 6.787004 6.739992 7.273831 7.16232 7.289102 Ipratropium bromide HMDB:HMDB14476 C 20H 30BrNO 3 411.1 9.71 0.2 CGS 12066B_RT2 8.082314 7.247197 7.232784 7.444038 7.3039 7.528392 CGS 12066B_RT2 INCHIKEY:LXFHSCDLMBZYKY-UHFFFAOYSA-N C 17H 17F 3N 4 334.1 9.8 0 2-(4-Methyl-5-thiazolyl)ethyl octanoate_RT1 9.024472 8.97683 8.416311 8.667111 2-(4-Methyl-5-thiazolyl)ethyl octanoate_RT1 HMDB:HMDB32423 C 14H 23NO 2S 269.1 6.03 0.03 PE(20:4(8Z,11Z,14Z,17Z)/20:2(11Z,14Z))_RT3 5.608484 8.34157 6.067166 5.651145 8.239147 7.747849 PE(20:4(8Z,11Z,14Z,17Z)/20:2(11Z,14Z))_RT3 HMDB:HMDB09429 C 45H 78NO 8P 791.5 7.73 0.02 Euchrenone b4_RT2 7.372427 7.097156 7.2136 6.497808 7.268245 7.571215 7.265148 6.037207 7.122838 5.603627 6.299633 6.359629 7.037997 7.424746 7.24238 7.706533 8.036563 8.098572 6.673364 7.267319 7.555646 7.089751 7.149658 6.712343 Euchrenone b4_RT2 INCHIKEY:HEWXGYZXVVKVLP-UHFFFAOYSA-N C 27H 28O 7 464.2 8.49 0.01 3-Hydroxy-4-methoxyphenyllactic acid_RT2 6.678981 7.382477 7.608096 6.093894 6.282788 6.229527 3-Hydroxy-4-methoxyphenyllactic acid_RT2 HMDB:HMDB41665 C 10H 12O 5 212.1 7.56 0.03 (-)-1-Methylpropyl 1-propenyl disulfide_RT22 8.790425 8.76753 8.587869 8.47378 8.713326 8.643106 8.592966 8.38905 8.90296 (-)-1-Methylpropyl 1-propenyl disulfide_RT22 HMDB:HMDB34426 C 7H 14S 2 162.1 23.68 0.46 Quercetin 3-(2'''-galloylglucosyl)-(1->2)-alpha-L-arabinofuranoside_RT2 5.699925 6.458162 6.46508 6.882123 7.58496 7.052095 6.707117 5.856576 Quercetin 3-(2'''-galloylglucosyl)-(1->2)-alpha-L-arabinofuranoside_RT2 INCHIKEY:JPICQHQVPWZCIW-ZNFLAGFDSA-N C 33H 32O 20 748.1 7.11 0.1 4,4'-dihydroxy-alpha-methylstilbene_RT7 7.672904 7.913596 7.805369 6.125657 7.559697 7.200893 6.800213 7.827845 7.872585 7.525058 8.408914 8.222306 7.565245 7.481229 7.251554 7.065725 7.008283 7.50707 6.398376 4,4'-dihydroxy-alpha-methylstilbene_RT7 INCHIKEY:PMNXCGMIMVLCRP-ZHACJKMWSA-N C 15H 14O 2 226.1 8.7 0.02 MLS002667916-01!_RT5 7.605307 9.357384 7.415279 7.721022 MLS002667916-01!_RT5 INCHIKEY:JWVQLFKXYDKWGT-UHFFFAOYSA-N C 6H 6N 4O 150.1 8.55 0.02 NCGC00180030-03!1-(2,4,5-trimethoxyphenyl)propane-1,2-diol 5.518641 7.443567 NCGC00180030-03!1-(2,4,5-trimethoxyphenyl)propane-1,2-diol INCHIKEY:ZSTCCLUBWBHJMP-UHFFFAOYSA-N C 12H 18O 5 242.1 7.41 0.16 Isepamicin 6.477355 7.165012 6.914787 7.138187 7.134855 7.070063 7.987169 7.987441 7.406232 8.217669 7.987303 7.204264 7.130415 6.997551 7.525047 7.151207 7.221854 7.982831 7.939507 Isepamicin HMDB:HMDB41911 C 22H 43N 5O 12 569.3 7.09 0.36 Parkinsonin B_RT4 8.571 7.445227 8.139625 9.244149 8.234067 8.168118 7.568591 7.967381 7.427112 8.144579 8.400229 9.141933 8.962933 7.469415 9.031558 7.546198 Parkinsonin B_RT4 INCHIKEY:DJWKORMQTKXUAX-FROFXIEOSA-N C 23H 24O 11 476.1 10.26 0.77 8-C-Ascorbylepigallocatechin 3-gallate_RT1 7.439959 8-C-Ascorbylepigallocatechin 3-gallate_RT1 HMDB:HMDB39208 C 28H 24O 17 632.1 6.42 0.34 Azatadine maleate_RT3 8.415761 7.693773 7.034246 Azatadine maleate_RT3 INCHIKEY:SGHXFFAHXTZRQM-SPIKMXEPSA-N C 28H 30N 2O 8 522.2 11.63 0.45 16:4(6Z,9Z,12Z,15Z)_RT1 7.602994 8.151735 8.480204 7.317306 8.387488 8.404263 8.629555 8.501053 7.341888 8.396471 7.509639 7.542083 8.179717 8.304661 16:4(6Z,9Z,12Z,15Z)_RT1 INCHIKEY:OKBAWLHHZWRDBE-YSTUJMKBSA-N C 16H 24O 2 248.2 2 0.96 Isorhamnetin 3-(4''',6'''-diacetylglucosyl) (1->3)-galactoside_RT1 6.193684 6.7474 6.816077 8.25663 7.56169 5.762996 5.589876 5.638097 6.546841 Isorhamnetin 3-(4''',6'''-diacetylglucosyl) (1->3)-galactoside_RT1 INCHIKEY:UAIFJJZKHMRAFH-NCJHWVFHSA-N C 32H 36O 19 724.2 7.45 0.01 Caffeic acid methylester_RT7 5.061304 5.620967 6.610731 6.695741 6.596721 6.489038 7.16408 6.38496 6.154719 6.499445 6.478084 6.145366 Caffeic acid methylester_RT7 CASNO:3843-74-1 C 10H 10O 4 194.1 8.88 0.05 Bacampicillin_RT1 8.656593 9.128763 8.969497 8.77667 Bacampicillin_RT1 HMDB:HMDB15540 C 21H 27N 3O 7S 465.2 7.18 0.03 L-erythro-4-Hydroxyarginine_RT1 8.295386 6.312277 L-erythro-4-Hydroxyarginine_RT1 HMDB:HMDB34326 C 6H 14N 4O 3 190.1 14.64 0.36 Silidianin_RT4 6.651967 7.555065 5.958785 8.27768 8.15941 8.339118 8.335442 7.348982 7.059975 8.017844 8.595261 8.605995 8.57059 8.312127 8.577518 8.070183 Silidianin_RT4 HMDB:HMDB30584 C 25H 24O 10 484.1 8.34 0.28 Val-Val-Lys 6.387782 5.515541 7.207467 6.675728 6.928371 5.760118 6.777565 6.957083 7.005219 7.529141 7.327911 7.41538 Val-Val-Lys INCHIKEY:AOILQMZPNLUXCM-UHFFFAOYSA-N C 16H 32N 4O 4 344.2 8.82 0 N-Acetylserotonin glucuronide 6.651758 6.698481 5.876149 5.604988 6.607121 7.598845 6.154033 5.189702 6.829081 7.014994 7.21926 8.51982 7.718874 6.021906 5.862895 6.685721 6.617189 N-Acetylserotonin glucuronide HMDB:HMDB60833 C 18H 22N 2O 8 394.1 8.6 0.05 Trp(Dioxidation)-Cys 8.20481 8.091197 7.8866 7.608089 6.365997 6.611979 Trp(Dioxidation)-Cys INCHIKEY:NBTQIMVIOKBHCU-UHFFFAOYSA-N C 14H 17N 3O 5S 339.1 9.74 0.66 (S)-carnitinyl-CoA betaine_RT1 7.752014 7.704339 7.698114 7.586086 6.726498 7.682612 7.117829 7.62965 5.522521 7.68758 7.662144 5.637439 7.386466 5.871922 7.184295 5.698364 5.526931 (S)-carnitinyl-CoA betaine_RT1 INCHIKEY:BBRISSLDTUHWKG-ZORKKWTOSA-N C 28H 49N 8O 18P 3S 910.2 11.47 0.05 Cyclopentasiloxane, decamethyl-_RT11 9.393058 Cyclopentasiloxane, decamethyl-_RT11 CASNO:541-02-6 C 10H 30O 5Si 5 370.1 18.66 0.85 Diethyl phthalate_RT1 7.541618 8.252355 8.450805 8.061021 7.792859 8.079219 7.883651 Diethyl phthalate_RT1 CASNO:84-66-2 C 12H 14O 4 222.1 1.46 0.07 NCGC00160230-01!6-BENZOYLHETERATISINE_RT1 7.549827 6.929133 6.716386 6.192623 7.422717 6.839861 NCGC00160230-01!6-BENZOYLHETERATISINE_RT1 INCHIKEY:XVVZJDDPRFFKTQ-QQFYMCDWSA-N C 29H 37NO 6 495.3 7.13 0.63 3,4-Dihydroxyphenyllactic acid methyl ester_RT4 7.850702 7.633924 3,4-Dihydroxyphenyllactic acid methyl ester_RT4 HMDB:HMDB41661 C 10H 12O 5 212.1 8.18 0.55 Dihydrocarvone_RT7 9.012762 8.949376 9.054556 9.079868 9.098501 9.048659 8.847298 8.816516 9.098106 8.993939 8.967278 9.05749 8.946844 9.08373 8.985133 9.025428 8.82143 8.773128 8.578671 8.745532 Dihydrocarvone_RT7 HMDB:HMDB36079 C 10H 16O 152.1 19.55 0 Malvidin 3-rutinoside_RT3 8.440178 Malvidin 3-rutinoside_RT3 INCHIKEY:YCDMGCUGMVVWAB-PBTGETTJSA-O C 29H 35O 16 639.2 12.6 0.34 2-(4-Methyl-5-thiazolyl)ethyl hexanoate_RT1 7.790315 9.181702 9.22904 8.224272 8.510364 9.439288 7.495358 7.63353 7.738173 7.861868 9.07621 7.988227 8.292595 8.011214 8.230649 9.706673 7.640293 7.481052 7.491259 7.517167 7.437963 2-(4-Methyl-5-thiazolyl)ethyl hexanoate_RT1 HMDB:HMDB32421 C 12H 19NO 2S 241.1 8.52 0.08 Isovitexin 7-O-sulfate_RT1 5.657958 6.12465 7.396654 6.379514 5.59054 Isovitexin 7-O-sulfate_RT1 INCHIKEY:UAKAGPYTKCXGGC-AKCZXNEISA-N C 21H 20O 13S 512.1 1.51 0.03 5,6-Isopropylidene-L-ascorbic acid_RT2 6.767389 5.410648 7.314312 6.487236 6.375465 5,6-Isopropylidene-L-ascorbic acid_RT2 CASNO:15042-01-0 C 9H 12O 6 216.1 7.35 0.08 Rosuvastatin 5 S-lactone_RT1 7.453968 7.654894 7.380221 7.503378 7.760014 7.388411 8.337871 7.654897 7.634557 7.592737 7.368326 5.688486 5.865366 6.886348 6.995647 Rosuvastatin 5 S-lactone_RT1 HMDB:HMDB60941 C 22H 26FN 3O 5S 463.2 7.6 0.04 PyroGlu-Asn_RT3 7.553039 6.877574 7.446401 7.387001 8.119631 8.649275 7.898789 7.79808 8.454803 7.776753 8.200858 7.167521 8.080094 7.922065 8.087818 7.656484 7.658361 7.796644 7.944976 8.282033 PyroGlu-Asn_RT3 INCHIKEY:BQZCHHUDWADDJM-UHFFFAOYSA-N C 9H 13N 3O 5 243.1 9.39 0.06 Limocitrol 3-[alpha-L-arabinopyranosyl-(1->3)[galactosyl-(1->6)]-galactoside]_RT2 7.965162 7.569068 7.212036 7.225892 7.343719 7.61145 6.023838 6.047305 5.399774 7.087609 7.568241 7.284392 8.58075 6.899931 Limocitrol 3-[alpha-L-arabinopyranosyl-(1->3)[galactosyl-(1->6)]-galactoside]_RT2 INCHIKEY:ZHVDHQATSYKXHK-FNJKXHLESA-N C 35H 44O 23 832.2 9.61 0 Ascorbic acid-2-sulfate 7.391255 7.338408 7.516929 6.896766 7.120008 6.837934 7.432116 7.578151 7.196266 7.028551 7.100726 6.218744 7.610368 7.694032 7.261723 7.32753 7.182001 7.69827 7.209874 7.483728 7.393439 7.053298 6.464601 6.711356 Ascorbic acid-2-sulfate HMDB:HMDB60649 C 6H 8O 9S 256 11.41 0 Peonidin 3-rhamnoside 5-glucoside_RT3 7.711658 7.193328 7.871519 Peonidin 3-rhamnoside 5-glucoside_RT3 HMDB:HMDB38090 C 28H 33O 15 609.2 8.14 0.8 Val-Phe_RT3 7.406081 Val-Phe_RT3 INCHIKEY:GJNDXQBALKCYSZ-UHFFFAOYSA-N C 14H 20N 2O 3 264.1 4.86 0.34 MLS001142949-01!(2S)-2-[[1-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid_RT1 7.129349 7.412927 7.429463 7.343942 7.39359 5.982725 6.670655 7.20877 6.696196 5.924761 7.414051 8.261761 7.300309 6.670642 7.462073 6.467354 6.012042 6.025448 6.066988 6.191766 7.811469 7.788264 7.900591 MLS001142949-01!(2S)-2-[[1-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]-2-phenylacetic acid_RT1 INCHIKEY:SHFUECUZXIUHFD-SXZQLXHWSA-N C 27H 35N 3O 6S 529.2 7.23 0.01 Psychosine 7.027358 6.986654 6.478154 7.225076 7.368153 7.567237 7.078993 7.027505 7.366585 7.273329 6.417336 Psychosine CASNO:2238-90-6 C 24H 47NO 7 461.3 1.43 0.03 Hexaacetylpyracanthoside 5.120105 4.967684 6.250028 5.517779 5.676394 5.694739 6.878411 6.394615 6.346542 6.369405 6.005184 6.370496 Hexaacetylpyracanthoside INCHIKEY:NJOSVEIEKGHQHF-SZNYORMKSA-N C 33H 34O 17 702.2 1.64 0.28 NCGC00180754-02!(2S,3S)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxy-2-methylbutanoic acid_RT2 7.672864 7.907476 8.103436 7.791475 8.103333 7.425406 NCGC00180754-02!(2S,3S)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxy-2-methylbutanoic acid_RT2 INCHIKEY:VFNQXFLXWICPJF-ACIZLPDLSA-N C 14H 16O 8 312.1 9.89 0 Maritimetin 6-O-(3'',6''-di-O-acetylglucoside) 7.824151 7.954724 7.729546 7.648902 7.993917 8.139648 8.073394 8.206485 8.343764 8.430107 8.326202 8.161934 7.896453 8.031738 7.808711 7.996181 8.146055 8.405643 8.467707 8.259127 8.244368 8.350452 8.178351 8.346932 Maritimetin 6-O-(3'',6''-di-O-acetylglucoside) INCHIKEY:SYQJGLLUDJCHQW-WZOJGEKXSA-N C 25H 24O 13 532.1 11.21 0 Fast green FCF 7.294684 7.912314 6.965366 6.269554 6.185828 5.381959 6.408951 6.273761 5.693974 Fast green FCF HMDB:HMDB38220 C 37H 36N 2O 10S 3 764.2 2.53 0 Cluster of D-Glucuronic acid 1-phosphate_RT1 7.868475 7.719039 7.900536 6.8174 7.369599 7.882264 7.369982 7.75029 7.700126 6.662883 6.733657 7.505311 7.262052 8.097968 7.525823 7.392855 7.534717 7.894212 7.443124 8.09011 7.690199 7.545771 7.2882 7.535049 Cluster of D-Glucuronic acid 1-phosphate_RT1 HMDB:HMDB03976 C 6H 11O 10P 274 11.44 0.09 D-Glucuronic acid 1-phosphate_RT1 6.733657 7.505311 7.443124 7.985057 7.545771 7.2882 7.535049 D-Glucuronic acid 1-phosphate_RT1 HMDB:HMDB03976 C 6H 11O 10P 274 11.44 0.05 Ferulic acid 4-sulfate_RT1 7.868475 7.719039 7.900536 6.8174 7.369599 7.882264 7.369982 7.75029 7.700126 6.662883 6.733657 7.505311 7.262052 8.097968 7.525823 7.392855 7.534717 7.894212 7.443124 8.09011 7.690199 7.545771 7.2882 7.535049 Ferulic acid 4-sulfate_RT1 HMDB:HMDB29200 C 10H 10O 7S 274 11.06 0.09 Pro-Asp_RT3 8.624702 8.562487 8.49531 8.618577 7.433511 8.494433 8.299063 8.325402 8.848799 8.448135 7.222223 8.3293 8.395406 8.351283 7.669811 9.022354 8.374103 8.296618 8.434566 Pro-Asp_RT3 INCHIKEY:GLEOIKLQBZNKJZ-UHFFFAOYSA-N C 9H 14N 2O 5 230.1 5.28 0.9 N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide_RT1 8.042293 7.976239 8.497881 7.779108 8.209751 8.056722 7.898129 7.974201 7.405854 8.018407 8.640023 8.499286 8.388478 7.827442 8.18541 8.157648 8.028218 7.800803 8.669445 7.951196 7.473721 N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide_RT1 HMDB:HMDB32226 C 21H 25NO 5 371.2 7.89 0.06 3-oxohexacosanoic acid_RT2 5.648114 6.61334 7.162706 5.989238 3-oxohexacosanoic acid_RT2 INCHIKEY:PJQXMTFEXFYZCU-UHFFFAOYSA-N C 26H 50O 3 410.4 1.41 0.02 Prunin 4'',6''-di-O-gallate 8.349057 8.065098 8.063828 7.827039 7.155885 7.590225 6.273766 7.686817 7.34748 7.963718 6.299922 7.377196 Prunin 4'',6''-di-O-gallate HMDB:HMDB33652 C 35H 30O 18 738.1 2.54 0 PI(O-18:0/18:4(6Z,9Z,12Z,15Z)) 8.537189 8.438951 8.570261 5.838384 6.060841 7.262229 7.400048 6.834905 8.288264 7.72155 7.690079 7.520056 PI(O-18:0/18:4(6Z,9Z,12Z,15Z)) INCHIKEY:PWBJLOHCENODAT-WEDXYTIWSA-N C 45H 81O 12P 844.5 1.13 0.7 R-2-Propenyl 1-propenesulfinothioate_RT2 7.673236 7.800683 7.800686 7.338035 7.619165 R-2-Propenyl 1-propenesulfinothioate_RT2 HMDB:HMDB32752 C 6H 10OS 2 162 9.4 0.13 8-Acetylegelolide_RT1 7.699553 8.181623 8.580765 8.27627 8.022246 8.423724 8.588228 8.551825 7.67727 7.064559 9.373722 9.237995 9.298954 9.170835 8.582849 8.328773 8.831099 8.517765 8.734649 8.58651 8.368337 8.59291 8-Acetylegelolide_RT1 HMDB:HMDB37772 C 16H 20O 6 308.1 9.83 0 L-histidinol phosphate 7.647081 7.597135 7.750975 7.853681 7.486903 7.835577 6.70497 7.112811 7.106763 7.08191 7.2134 7.01597 6.347847 L-histidinol phosphate INCHIKEY:CWNDERHTHMWBSI-YFKPBYRVSA-N C 6H 12N 3O 4P 221.1 10.79 0 PyroGlu-Phe-Lys 7.132685 7.197462 7.368107 7.31174 7.128353 7.156869 5.607602 5.360124 7.013515 6.675151 7.240233 6.442583 6.636983 5.641376 5.776201 5.767839 PyroGlu-Phe-Lys INCHIKEY:KZFDRSALOYPRBE-UHFFFAOYSA-N C 20H 28N 4O 5 404.2 1.46 0 D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose_RT6 8.814725 D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose_RT6 HMDB:HMDB38663 C 10H 19NO 7 265.1 11.93 0.85 Cyanidin 3-(6''-malonylglucoside) 5.432729 7.884185 8.246511 7.705847 6.635134 7.355275 6.216228 6.137216 5.840243 7.707297 7.516936 Cyanidin 3-(6''-malonylglucoside) HMDB:HMDB37974 C 24H 23O 14 535.1 10.87 0 4-Hydroxyestrone sulfate_RT2 7.312519 7.513961 7.254622 7.585768 7.870346 7.087207 6.75035 7.2617 7.017859 6.891625 7.405492 7.311307 7.357749 7.502762 7.459778 7.535079 7.875658 7.70401 7.545187 7.501301 7.337852 6.961135 7.328539 4-Hydroxyestrone sulfate_RT2 HMDB:HMDB12779 C 18H 22O 6S 366.1 10.37 0.22 Acipimox_RT5 5.940043 6.056706 6.297392 8.387508 6.164381 7.157443 Acipimox_RT5 CASNO:51037-30-0 C 6H 6N 2O 3 154 13.88 0.61 Nimesulide 7.292312 7.456605 7.269741 7.20517 7.337918 7.537522 7.010169 7.386084 6.934746 7.173269 6.954292 5.699954 6.793851 7.330595 7.230695 7.602242 7.432032 7.82723 7.026493 6.818542 7.095384 7.340205 7.236142 Nimesulide INCHIKEY:HYWYRSMBCFDLJT-UHFFFAOYSA-N C 13H 12N 2O 5S 308 10.55 0.18 5-O-Methyllatifolin 7.208945 6.325765 7.589039 7.10685 6.794372 6.159333 5.458112 7.334675 7.066156 5-O-Methyllatifolin INCHIKEY:NKFNPUQSPATHPN-GFCCVEGCSA-N C 18H 20O 4 300.1 17.9 0.33 Epicatechin-(2beta->7,4beta->6)-catechin_RT2 8.251772 8.304492 7.953175 8.093171 7.838617 Epicatechin-(2beta->7,4beta->6)-catechin_RT2 HMDB:HMDB34707 C 30H 24O 12 576.1 9.25 0.53 Tephcalostan_RT2 8.924067 8.798479 9.198487 8.539083 9.082721 8.92986 8.530148 8.662913 8.809508 8.478383 8.214945 8.044755 5.341047 5.567527 Tephcalostan_RT2 INCHIKEY:KKHJPBHZHXWSPP-UHFFFAOYSA-N C 21H 14O 6 362.1 9.34 0 N-Ethylnordiazepam_RT2 7.950469 8.034978 7.955697 7.981081 7.855752 7.960294 6.629978 6.872249 6.700792 7.531159 6.929142 7.579391 7.707379 7.703554 7.770295 8.104179 7.85026 7.145653 7.105971 7.125224 7.080964 7.188425 7.435767 N-Ethylnordiazepam_RT2 CASNO:5571-65-3 C 17H 15ClN 2O 298.1 9.97 0.01 10,11-Dihydro-12R-hydroxy-leukotriene E4 7.176424 7.058923 5.494609 5.515235 10,11-Dihydro-12R-hydroxy-leukotriene E4 HMDB:HMDB12501 C 23H 39NO 6S 457.2 7.42 0.01 Ikarisoside F 7.077909 7.335104 6.785819 7.227698 7.352801 6.328182 5.517312 5.967219 5.723594 8.091648 7.546103 7.705993 6.099288 6.183394 Ikarisoside F INCHIKEY:ASPIQZXMZNLGRL-BJXYGKQUSA-N C 31H 36O 14 632.2 10.01 0 Alanyl-Gamma-glutamate_RT1 8.363688 5.426481 6.938443 5.071816 6.472094 6.977123 7.832322 7.458851 8.501483 7.664478 6.938955 8.236097 8.254489 8.396689 7.076753 7.297211 7.354964 7.019769 8.210343 7.578511 7.547086 7.383079 7.230501 Alanyl-Gamma-glutamate_RT1 HMDB:HMDB28701 C 8H 15N 3O 4 217.1 9.37 0.07 MLS001077267-01!_RT1 7.815383 7.907163 7.767246 8.086344 7.736832 7.790036 7.525945 7.096077 8.603669 7.703246 7.812451 8.134673 7.896488 7.760581 7.818614 7.502216 7.874878 7.895838 7.670462 7.884582 7.68534 7.771784 7.538874 7.334568 MLS001077267-01!_RT1 INCHIKEY:SHAYBENGXDALFF-UHFFFAOYSA-N C 19H 22ClN 299.1 1.45 0.86 2-Naphthalenol 2-aminobenzoate 6.63697 7.810868 7.84602 7.811051 7.950264 7.971041 7.918258 7.986781 8.090125 7.194939 8.419098 7.140969 7.612033 7.892694 7.825198 8.258207 7.596513 7.26802 8.349367 8.012773 8.053497 8.150549 8.59336 8.042656 2-Naphthalenol 2-aminobenzoate HMDB:HMDB39873 C 17H 13NO 2 263.1 9.64 0.33 Cluster of Valganciclovir 5.287549 5.262541 7.209028 6.379739 6.238217 5.622984 8.182644 8.260466 7.46526 6.807133 6.893343 6.641299 6.743112 Cluster of Valganciclovir HMDB:HMDB15548 C 14H 22N 6O 5 354.2 7.44 0.45 Valganciclovir 5.287549 5.262541 7.14241 6.244586 6.238217 7.349294 7.276581 7.46526 6.138671 6.533008 6.641299 6.743112 Valganciclovir HMDB:HMDB15548 C 14H 22N 6O 5 354.2 7.44 0.51 Sultopride 5.287549 5.262541 7.209028 6.379739 6.238217 5.622984 8.182644 8.260466 7.46526 6.807133 6.893343 6.641299 6.743112 Sultopride CASNO:53583-79-2 C 17H 26N 2O 4S 354.2 7.42 0.45 Isopropyl apiosylglucoside 6.361956 5.806956 5.622984 7.442677 6.702249 6.644485 Isopropyl apiosylglucoside HMDB:HMDB41513 C 14H 26O 10 354.2 7.39 0.69 Thiolutin_RT1 8.891476 9.03184 8.794135 7.382542 8.717412 7.794295 8.876755 8.821444 8.035975 8.96686 8.664643 9.054045 8.970403 8.000474 9.4191 7.900893 6.995353 6.733783 8.702271 8.788089 8.934507 8.761465 8.89773 8.763487 Thiolutin_RT1 HMDB:HMDB34228 C 8H 8N 2O 2S 2 228 8.02 0.23 Isoeugenitol_RT3 6.041785 5.96099 7.323666 5.929798 6.741588 6.963708 7.281903 8.262811 7.18943 7.490747 7.466176 Isoeugenitol_RT3 HMDB:HMDB29472 C 11H 10O 4 206.1 2.75 0.17 Ile-Ala-Lys 7.514113 7.248183 7.188765 7.84652 8.411893 8.072495 6.596437 5.726316 8.131633 7.462094 7.360228 8.015015 8.040812 7.476777 Ile-Ala-Lys INCHIKEY:RWIKBYVJQAJYDP-UHFFFAOYSA-N C 15H 30N 4O 4 330.2 9.25 0 2-Methylcumarone 5.663915 6.315163 6.383958 6.171972 7.47236 7.482575 7.550714 7.222204 7.583421 7.02851 6.364762 7.030564 7.619628 7.672854 7.55649 7.457107 7.0066 7.473692 2-Methylcumarone HMDB:HMDB59847 C 9H 8O 132.1 8.43 0.16 1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+)_RT4 7.928362 7.51976 1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+)_RT4 HMDB:HMDB35170 C 12H 13N 2O 201.1 7.27 0.85 (1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol_RT4 6.491644 7.741528 6.702117 7.510176 5.680241 7.593068 7.192258 6.714924 7.530578 5.618309 7.07589 8.102583 8.001225 (1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol_RT4 HMDB:HMDB37109 C 19H 16O 4 308.1 10.17 0.02 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate_RT6 9.779356 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate_RT6 HMDB:HMDB32422 C 10H 15NO 2S 213.1 15.71 0.34 4-Hydroxytamoxifen-N-glucuronide_RT2 7.967345 7.990208 8.497456 8.115732 4-Hydroxytamoxifen-N-glucuronide_RT2 HMDB:HMDB61124 C 30H 33NO 9 551.2 7.4 0.12 Xanthoquinodin A2_130147 6.937141 7.043917 7.129645 6.645911 7.301451 7.46958 7.256009 8.666083 7.006288 7.075142 8.705957 7.473474 7.16193 6.913286 7.0096 5.896477 Xanthoquinodin A2_130147 INCHIKEY:KESXJPXRCQREDU-INRCXLCWSA-N C 31H 24O 11 572.1 10.59 0.01 Glucodistylin_RT1 7.157061 7.904454 8.081868 Glucodistylin_RT1 HMDB:HMDB41597 C 21H 22O 12 466.1 8.88 0.47 Hyacinthin_RT1 8.363643 Hyacinthin_RT1 INCHIKEY:QAOBEOXFSUJDJL-RYHKZSCWSA-O C 30H 27O 13 595.1 12.69 0.34 6-hydroxysphingosine_RT1 8.642672 8.391541 8.016476 7.913741 8.099542 8.350368 8.409123 8.208703 7.838468 8.516642 8.346667 7.924729 7.700272 8.04878 7.726433 8.200234 6-hydroxysphingosine_RT1 INCHIKEY:LUZYTSCABOWJAC-HLJNGVMWSA-N C 18H 37NO 3 315.3 1.41 0.19 MLS000069363-01!NAFTOPIDIL DIHYDROCHLORIDE_RT2 6.54624 6.149814 6.824043 6.918519 6.928946 7.178642 5.965247 5.301067 6.107159 7.248446 7.116366 6.433278 7.37985 5.708963 8.209338 7.716666 8.101932 MLS000069363-01!NAFTOPIDIL DIHYDROCHLORIDE_RT2 INCHIKEY:VQAAEWMEVIOHTJ-UHFFFAOYSA-N C 24H 29ClN 2O 3 428.2 8.57 0.03 1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid 6.882318 6.520392 5.777267 7.53573 6.443867 6.731894 7.122508 6.287543 6.535302 7.193632 7.534433 7.410615 6.530374 6.882916 7.190539 6.89894 7.099037 7.240148 6.057105 6.483459 1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid HMDB:HMDB32102 C 13H 12N 2O 4 260.1 1.61 0.01 5,6-Isopropylidene-L-ascorbic acid_RT4 6.623639 6.968184 6.936939 6.903242 7.197535 7.202512 7.229977 7.245469 7.43301 7.468593 6.980374 7.30747 7.068772 6.737149 6.981352 6.821704 7.28007 7.125787 7.495921 7.264307 7.176341 7.350396 7.548473 7.501043 5,6-Isopropylidene-L-ascorbic acid_RT4 CASNO:15042-01-0 C 9H 12O 6 216.1 10.57 0.01 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin_RT3 9.058264 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin_RT3 HMDB:HMDB39773 C 29H 44O 11 568.3 7.83 0.34 Palmidin A_RT4 7.387716 7.386582 7.843131 7.463698 7.333838 7.455043 8.047462 7.883263 7.922156 7.837814 7.831756 7.440131 8.064929 8.110778 7.893506 7.818308 7.59762 7.772234 7.405235 7.843795 7.916646 7.29428 7.502709 7.317006 Palmidin A_RT4 HMDB:HMDB34038 C 30H 22O 8 510.1 9.56 0 Galactonolactone_RT3 6.706808 7.605747 6.911239 6.893765 7.518549 7.141819 7.05919 5.42743 7.085482 7.082725 7.115611 7.932853 Galactonolactone_RT3 HMDB:HMDB02541 C 6H 10O 6 178 7.95 0.42 Amitriptyline 6.860802 5.566757 7.855696 8.033941 7.33913 Amitriptyline CASNO:50-48-6 C 20H 23N 277.2 1.29 0.2 7-Hydroxy-6-methyl-8-ribityl lumazine_RT3 8.041207 8.127179 7.696006 7.706796 7.762113 7.746252 7.616608 7.466801 7.997142 7.867802 8.151116 8.096694 7.719031 7.783138 7.876545 7.863052 7.6903 7-Hydroxy-6-methyl-8-ribityl lumazine_RT3 HMDB:HMDB04256 C 12H 16N 4O 7 328.1 9.95 0.91 Calcium Gluceptate_RT1 7.447251 7.706708 7.237364 7.644515 7.456697 7.132313 7.103195 7.338303 7.196859 6.539547 7.327438 5.546843 6.349462 7.932342 7.357069 6.458465 5.442843 Calcium Gluceptate_RT1 HMDB:HMDB14471 C 14H 26CaO 16 490.1 9.51 0 17-Phenoxy trinor prostaglandin F2.alpha. ethyl amide 7.647529 5.801613 6.377783 6.606466 7.162482 6.60993 6.475661 5.932633 7.628865 6.860415 7.363152 6.315483 5.227185 6.119537 6.153306 5.758227 6.83842 6.613245 5.561764 6.107905 17-Phenoxy trinor prostaglandin F2.alpha. ethyl amide INCHIKEY:QGDXYIFHBPXXOY-HQUSFCFYSA-N C 25H 37NO 5 431.3 1.44 0.12 PE(18:0/P-18:1(11Z)) 8.534456 5.732186 5.674945 5.400353 5.54393 5.368456 6.116406 6.233911 PE(18:0/P-18:1(11Z)) HMDB:HMDB09017 C 41H 80NO 7P 729.6 0.64 0.56 L-2-Amino-3-(1-pyrazolyl)propanoic acid_RT4 7.994487 8.196697 6.915022 7.577272 7.706986 7.652669 7.768287 L-2-Amino-3-(1-pyrazolyl)propanoic acid_RT4 HMDB:HMDB34267 C 6H 9N 3O 2 155.1 21.28 0.1 MLS001158392-01!3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxyacetyl]amino]propanoic acid_RT5 6.113365 7.237558 6.470673 6.531178 7.92078 7.631016 8.026173 7.853837 7.985889 7.97162 7.184789 8.112464 8.336546 7.861619 7.944489 7.602129 7.891899 7.179148 7.401979 7.998099 7.990651 8.09178 7.892283 7.778248 MLS001158392-01!3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxyacetyl]amino]propanoic acid_RT5 INCHIKEY:SVQMTLWGUWEXGN-UHFFFAOYSA-N C 26H 26N 2O 7 478.2 10.01 0.01 Scutellarein 4'-methyl ether 7-rutinoside_RT5 7.280781 7.662289 7.091999 6.734126 7.410585 7.339569 7.045838 7.031323 7.72571 7.26469 7.121935 7.134284 7.78552 7.443186 6.848361 7.508403 Scutellarein 4'-methyl ether 7-rutinoside_RT5 INCHIKEY:OKVABSGDPIQROZ-KIMBVIMVSA-N C 28H 32O 15 608.2 10.31 0 2,4,2',4'-Tetrahydroxychalcone_RT1 7.806009 7.400015 5.349784 6.190271 2,4,2',4'-Tetrahydroxychalcone_RT1 INCHIKEY:ZWTDXYUDJYDHJR-QHHAFSJGSA-N C 15H 12O 5 272.1 7.47 0.02 Myricetin 3-O-(4''-O-acetyl-2''-O-galloyl)-alpha-L-rhamnopyranoside_RT1 7.219653 7.071743 7.475273 7.138776 7.034279 Myricetin 3-O-(4''-O-acetyl-2''-O-galloyl)-alpha-L-rhamnopyranoside_RT1 INCHIKEY:PYGGSPJDJQBCNV-SQBBWYHYSA-N C 30H 26O 17 658.1 2.72 0 2-(Ethylsulfinylmethyl)phenyl methylcarbamate_RT3 5.362298 7.082643 7.852991 5.328588 7.25134 7.512166 6.719522 6.989303 6.746706 7.453722 8.095114 7.901954 7.287777 7.595238 7.665469 6.805517 7.058512 2-(Ethylsulfinylmethyl)phenyl methylcarbamate_RT3 HMDB:HMDB40289 C 11H 15NO 3S 241.1 10.53 0.04 Talinolol_RT1 7.618355 7.661642 7.869419 7.731996 7.540697 7.513368 Talinolol_RT1 HMDB:HMDB42020 C 20H 33N 3O 3 363.3 1.49 0.05 2,5-Di-tert-butyl-1,4-benzoquinone_RT3 8.672632 8.68449 8.780985 8.68907 8.531918 8.660929 8.353611 8.274943 8.610285 8.715275 8.772744 8.665642 8.74694 8.643692 8.526623 8.641919 8.6036 8.583592 8.534538 8.437847 8.423544 8.192892 8.36047 2,5-Di-tert-butyl-1,4-benzoquinone_RT3 CASNO:2460-77-7 C 14H 20O 2 220.1 19.13 0.18 Lysine, butyl ester_RT1 6.236188 6.75312 6.70078 7.270129 7.102934 Lysine, butyl ester_RT1 CASNO:2885-12-3 C 10H 22N 2O 2 202.2 10.4 0.12 Trimethylsilyl ethyl loflazepate_RT5 6.649874 7.288123 7.191179 6.934649 7.599921 6.748553 8.531972 8.175994 8.100586 7.968431 8.188297 8.112545 7.555685 7.500247 7.931999 8.143688 6.995454 5.538288 7.599238 7.56238 7.650329 8.179405 7.723485 8.467418 Trimethylsilyl ethyl loflazepate_RT5 CASNO:959225-91-3 C 21H 22ClFN 2O 3Si 432.1 10 0.04 PC(8:2(2E,4E)/8:2(2E,4E)) 7.128855 6.059042 5.333496 6.381968 7.10664 6.839819 7.680288 7.527825 7.338137 6.565332 7.988701 7.275821 7.472836 6.938574 6.494433 7.569963 7.786201 7.68443 7.286311 7.350528 7.445786 7.198097 PC(8:2(2E,4E)/8:2(2E,4E)) INCHIKEY:UCNFOTFQFNWWMI-LYOLDJLYSA-N C 24H 40NO 8P 501.2 8.33 0 4,8 Dimethylnonanoyl carnitine_RT3 8.013633 6.474674 7.574195 6.694642 7.044029 7.468352 4,8 Dimethylnonanoyl carnitine_RT3 HMDB:HMDB06202 C 18H 35NO 4 329.3 3.67 0.62 Emmotin A_RT3 7.542281 7.937896 Emmotin A_RT3 INCHIKEY:GRTATZFIZSZURL-GXTWGEPZSA-N C 16H 22O 4 278.2 2.71 0.02 Aminopterin_RT1 7.374127 6.835137 7.25446 7.812938 6.337124 6.649098 6.965577 Aminopterin_RT1 CASNO:54-62-6 C 19H 20N 8O 5 440.2 7.34 0 Benzene, isothiocyanato-_RT3 8.466365 Benzene, isothiocyanato-_RT3 CASNO:103-72-0 C 7H 5NS 135 5.13 0.85 D-Galactose, 2-(acetylamino)-2-deoxy-3-O-(4-deoxy-2-O-sulfo-.alpha.-L-threo-hex-4-enopyranuronosyl)- 5.135003 6.770182 5.797463 7.567782 6.790314 7.637506 6.580515 6.060125 6.877893 7.607842 5.953838 D-Galactose, 2-(acetylamino)-2-deoxy-3-O-(4-deoxy-2-O-sulfo-.alpha.-L-threo-hex-4-enopyranuronosyl)- CASNO:117062-89-2 C 14H 21NO 14S 459.1 9.94 0.07 Plumerubroside 6.446903 5.391737 5.909037 7.817123 7.689822 7.82274 7.288827 7.424286 7.522747 7.573528 7.673953 7.925072 7.867657 7.823629 7.164665 5.986444 7.83842 5.877615 6.167017 Plumerubroside INCHIKEY:IBKHAIJVZGYPDV-AEHBIEOASA-N C 24H 30O 12 510.2 9.27 0.01 Phencyclidine 6.870997 5.63564 5.351635 5.544726 7.142276 7.546344 6.92339 Phencyclidine CASNO:77-10-1 C 17H 25N 243.2 1.29 0.25 cis-Acetylacrylate_RT2 8.067298 8.136758 8.332621 8.06237 8.215218 8.504558 7.746704 7.806492 8.031503 7.670725 7.741115 7.967757 7.918599 8.332212 8.185191 8.001349 8.126075 8.401412 7.855758 8.405056 8.250507 7.947947 8.083971 7.953866 cis-Acetylacrylate_RT2 HMDB:HMDB60461 C 5H 6O 3 114 8.98 0.04 MLS001157768-01!(2S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide_RT1 7.344598 7.323352 8.169755 7.554626 7.653738 7.766913 7.683718 6.820562 7.086023 7.341493 7.231036 7.451544 7.467456 6.413351 6.243729 6.405781 MLS001157768-01!(2S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide_RT1 INCHIKEY:YTCNSNZHGOIWAK-HNNQXCQYSA-N C 23H 23ClN 2O 8 490.1 9.17 0.36 (±)-Clausenamide_RT3 9.266276 9.189466 9.630075 9.217974 9.497081 9.577261 9.536663 9.652356 9.610111 9.603647 9.790497 9.60451 8.530488 9.707839 9.487061 9.824505 9.980524 9.957201 9.84371 9.762245 9.586866 9.990016 9.932194 9.863071 (±)-Clausenamide_RT3 HMDB:HMDB38649 C 18H 19NO 3 297.1 8.94 0.02 PS(13:0/0:0)_RT1 8.325115 8.34656 8.125997 7.576299 PS(13:0/0:0)_RT1 INCHIKEY:JHFVXCSIKSVHNN-SJORKVTESA-N C 19H 38NO 9P 455.2 1.47 0.01 1-O-(3R,4-dihydroxy-2-methylene-butanoyl)-beta-D-glucopyranose_RT1 6.886806 7.100428 7.922413 8.041829 8.047015 8.217742 7.790733 7.407164 7.854084 7.308248 7.71904 1-O-(3R,4-dihydroxy-2-methylene-butanoyl)-beta-D-glucopyranose_RT1 INCHIKEY:KVRQQFBSAHPTAB-CQUMXOOTSA-N C 11H 18O 9 294.1 8.1 0.41 Melleolide K_RT2 5.862514 5.794436 6.656322 6.606997 5.723908 6.145119 5.805681 6.520139 5.55496 6.136719 6.761446 6.631234 7.055268 7.316001 5.675346 6.68119 Melleolide K_RT2 HMDB:HMDB35001 C 23H 27ClO 6 434.1 8.03 0.04 Donepezil metabolite M4 7.658506 7.557272 7.578958 7.527958 7.661815 7.877291 7.690938 7.559086 7.623767 7.986479 7.680636 7.704243 7.697016 8.020832 7.759782 8.063177 8.34894 8.287283 7.861117 8.10478 8.116066 8.2434 7.931749 7.933148 Donepezil metabolite M4 HMDB:HMDB13960 C 17H 23NO 3 289.2 7.46 0 3-O-beta-D-Galactopyranuronosyl-D-galactose_RT7 7.466106 7.66746 7.593042 7.532711 7.576069 6.734326 7.43819 7.280377 7.388381 7.304143 7.169372 7.09669 3-O-beta-D-Galactopyranuronosyl-D-galactose_RT7 HMDB:HMDB39726 C 12H 20O 12 356.1 11.87 0 4-Methoxybenzyl O-(2-sulfoglucoside)_RT1 7.277704 6.879568 6.812421 7.37851 7.408258 6.961118 4-Methoxybenzyl O-(2-sulfoglucoside)_RT1 HMDB:HMDB34754 C 14H 20O 10S 380.1 8.99 0.34 Epimedokoreanin A_RT3 6.464091 6.462616 6.407982 7.188826 6.6532 5.839473 6.034579 Epimedokoreanin A_RT3 INCHIKEY:WBPWEEMLAPPDRR-UHFFFAOYSA-N C 25H 24O 8 452.1 8.29 0 8-Hydroxyadenine_RT3 6.555253 7.15461 6.099648 6.062431 5.752677 5.927444 5.471509 5.514461 6.251657 8-Hydroxyadenine_RT3 HMDB:HMDB00542 C 5H 5N 5O 151 10.11 0.22 6'''-(3-Hydroxy-3-methylglutaroyl)isoviolanthin_RT3 7.383018 8.011147 5.780242 6.795554 6.380312 5.952905 6.733819 7.4087 6'''-(3-Hydroxy-3-methylglutaroyl)isoviolanthin_RT3 INCHIKEY:HJERPRJJPPOOLZ-UKRWHDPRSA-N C 33H 38O 18 722.2 10.98 0.12 366-70-1_RT4 8.645663 8.757698 8.704867 8.51343 8.698292 8.180017 8.274865 8.595205 8.537867 8.716426 8.391112 8.49966 8.792099 8.494514 8.369306 8.721722 8.320452 8.512645 8.415155 8.309535 8.37336 366-70-1_RT4 INCHIKEY:CPTBDICYNRMXFX-UHFFFAOYSA-N C 12H 19N 3O 221.2 2.26 0.4 N-(1,3-Dioxolan-2-ylmethoxy)benzimidoyl cyanide 7.47563 7.422161 6.662086 6.803557 7.735523 6.88872 6.048794 6.181245 5.787546 6.782216 7.097024 6.620062 7.651907 7.058138 6.665649 7.855737 7.775566 7.837098 N-(1,3-Dioxolan-2-ylmethoxy)benzimidoyl cyanide CASNO:74782-23-3 C 12H 12N 2O 3 232.1 8.62 0 Pentamidine HCl_RT3 6.002997 5.516806 5.327305 7.561792 7.792755 7.742387 6.366116 Pentamidine HCl_RT3 INCHIKEY:HWURPQUPKQFGJI-UHFFFAOYSA-N C 19H 26Cl 2N 4O 2 412.1 8.92 0.01 Leonuriside A_RT1 6.914743 6.436144 7.172674 7.201977 6.832087 6.541061 6.895443 7.585616 7.445009 5.534526 6.677801 5.751552 6.945323 5.54799 6.724528 Leonuriside A_RT1 HMDB:HMDB31721 C 14H 20O 9 332.1 7.08 0.09 Pinazepam 7.357325 7.395937 7.611221 7.385829 7.438269 7.145741 6.643602 6.402859 6.17013 7.480151 7.226896 7.279043 6.977959 6.932578 7.143829 7.509151 6.815928 6.411701 6.621707 5.709415 Pinazepam HMDB:HMDB41988 C 18H 13ClN 2O 308.1 7.78 0 desethylamodiaquine_RT5 7.418739 7.795271 7.807159 7.952961 7.761049 7.689009 8.208116 8.134604 desethylamodiaquine_RT5 HMDB:HMDB60977 C 18H 18ClN 3O 327.1 10.25 0.1 Celereoside 7.66145 Celereoside HMDB:HMDB39028 C 20H 24O 10 424.1 14.71 0.34 Homovanillic acid sulfate_RT1 7.834616 8.177629 7.860593 8.019264 8.1677 8.218335 7.36508 6.893991 7.716167 7.436575 7.399055 7.983764 8.13771 8.261873 8.28968 8.156846 7.418828 7.709577 8.042355 7.836976 Homovanillic acid sulfate_RT1 HMDB:HMDB11719 C 9H 10O 7S 262 9.72 0 5,7,2',5'-Tetramethoxyflavanone_RT1 7.606821 7.373737 7.740314 8.460498 5,7,2',5'-Tetramethoxyflavanone_RT1 INCHIKEY:BFELDCJBLWBIBJ-UHFFFAOYSA-N C 19H 20O 6 344.1 1.47 0.77 Ambonane_RT2 8.914478 9.422035 9.012778 9.31749 9.327493 8.889078 7.473493 9.032001 8.307934 9.206288 9.251019 9.200156 Ambonane_RT2 INCHIKEY:HHWQSUBEFRHIGU-UHFFFAOYSA-N C 19H 16O 5 324.1 10.08 0.32 Bikojic acid 7.553775 7.620321 7.520254 7.190008 7.507847 7.481654 7.304209 7.270178 6.623041 7.305984 6.899658 7.297948 7.514333 7.325716 7.46716 7.19929 7.027946 7.542287 7.161304 7.490643 7.594803 7.45309 7.230057 7.315642 Bikojic acid HMDB:HMDB34034 C 12H 10O 8 282 9.41 0.16 12S-acetoxy-punaglandin 2_RT1 7.769999 7.494402 7.638394 8.059154 7.843537 7.882902 8.164743 8.090147 8.232243 8.355096 8.288299 8.32901 8.023776 8.196506 12S-acetoxy-punaglandin 2_RT1 INCHIKEY:QCXWMBWSNWERAP-OSOZVZRNSA-N C 29H 41ClO 11 600.2 7.8 0.01 Val-Gly-Val 6.776233 7.00543 7.15385 6.569687 6.910654 7.343188 7.40849 6.777301 6.977498 7.064889 6.666913 7.338821 7.764391 7.411742 7.750836 Val-Gly-Val INCHIKEY:XXROXFHCMVXETG-UHFFFAOYSA-N C 12H 23N 3O 4 273.2 7.26 0 Glaudine 7.508054 8.257899 7.002142 8.348792 8.630338 7.186232 5.748227 6.494931 9.922532 6.399462 6.466722 8.106051 6.175313 6.149587 7.118448 5.839005 Glaudine HMDB:HMDB30170 C 22H 25NO 6 399.2 9.48 0.03 Suxibuzone 8.547917 8.520259 8.483313 8.483216 8.468775 8.528645 8.230255 8.071955 8.169348 8.15756 8.498223 8.520976 8.426282 8.492867 8.51954 8.408048 8.276354 8.267543 8.102426 8.316 Suxibuzone HMDB:HMDB42019 C 24H 26N 2O 6 438.2 8.3 0.04 Ceftibuten_RT1 7.111078 6.996874 7.108932 6.766026 Ceftibuten_RT1 HMDB:HMDB15485 C 15H 14N 4O 6S 2 410 10.45 0.11 Cluster of MLS002222314-01!1201595 6.210244 6.547448 6.665646 6.548574 6.688677 6.597279 6.175416 7.986399 7.516061 5.660308 Cluster of MLS002222314-01!1201595 INCHIKEY:ONNHZOFIBSMZNT-UHFFFAOYSA-N C 23H 27NO 4S 413.2 9.49 0.03 MLS002222314-01!1201595 5.707598 5.560038 7.516061 MLS002222314-01!1201595 INCHIKEY:ONNHZOFIBSMZNT-UHFFFAOYSA-N C 23H 27NO 4S 413.2 9.49 0.89 Sumatriptan succinate 6.210244 6.547448 6.665646 6.548574 6.688677 6.597279 6.175416 7.986399 7.516061 5.660308 Sumatriptan succinate INCHIKEY:PORMUFZNYQJOEI-UHFFFAOYSA-N C 18H 27N 3O 6S 413.2 9.67 0.03 13E-Tetranor-16-carboxy-LTE4 6.210244 6.47962 6.665646 6.501524 6.688677 6.597279 6.175416 7.986399 5.660308 13E-Tetranor-16-carboxy-LTE4 HMDB:HMDB12575 C 19H 27NO 7S 413.2 9.85 0 Margrapine A_RT1 8.189627 8.250807 8.140438 8.218095 8.432213 8.061011 9.01911 8.729188 8.898235 8.917412 8.5739 9.008985 8.592319 8.155454 8.558349 8.629541 7.917754 7.865676 8.589376 8.724913 8.728484 8.752525 8.68318 8.551106 Margrapine A_RT1 HMDB:HMDB31254 C 21H 23NO 7 401.1 8.58 0.02 Myricetin 6.58392 7.198519 5.545349 6.475703 7.507555 7.13147 7.626071 7.24902 7.23474 Myricetin CASNO:529-44-2 C 15H 10O 8 318 9.7 0 Val-His-Lys 8.205455 7.383068 7.105089 7.190441 8.621749 7.401318 7.17076 6.348148 7.382291 7.34758 8.719897 7.044449 7.014981 6.274934 6.838704 5.432307 7.546242 9.067904 7.410694 6.999092 5.793424 Val-His-Lys INCHIKEY:CHWRZUGUMAMTFC-UHFFFAOYSA-N C 17H 30N 6O 4 382.2 0.84 0.23 Quercetin 3-(2'',3'',4''-triacetylgalactoside)_RT3 7.815751 7.678201 7.5727 7.764763 7.683816 7.956711 7.91028 7.839753 7.926812 7.755323 7.766818 7.425134 7.866934 7.916813 7.755022 7.951412 7.653682 7.893002 7.921042 7.743464 7.838567 7.731646 7.714917 7.90417 Quercetin 3-(2'',3'',4''-triacetylgalactoside)_RT3 INCHIKEY:AXCXJIKUZOEPMX-IAVYKGGUSA-N C 27H 26O 15 590.1 21.06 0.2 10'-Apo-beta-carotenal_RT2 8.068993 8.024785 7.934487 7.972687 7.878353 7.936372 8.052533 8.082847 8.017026 7.990535 8.17718 7.873848 7.991842 7.867085 7.72684 7.902668 8.080959 7.993695 7.790788 7.800507 7.786388 8.1544 7.551895 7.950966 10'-Apo-beta-carotenal_RT2 HMDB:HMDB59605 C 27H 36O 376.3 1.42 0.55 (2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine 6.309524 7.687244 7.070251 6.554865 6.227723 6.668487 6.571578 5.33992 6.014642 7.722657 7.691677 7.788671 7.340129 6.718432 8.027549 6.347317 6.11534 (2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine HMDB:HMDB61012 C 20H 18F 7NO 2 437.1 10.31 0.01 DGTS(16:0/18:2(9Z,12Z)) 6.735452 6.902197 5.929805 6.475812 5.865551 7.790613 5.956539 7.043726 DGTS(16:0/18:2(9Z,12Z)) INCHIKEY:JSJQJWOVNQSKAA-MBIBYPGFSA-N C 44H 81NO 7 735.6 1.33 0.33 Methylpicraquassioside A_RT1 6.516823 6.996504 5.545622 7.223459 Methylpicraquassioside A_RT1 HMDB:HMDB38347 C 19H 24O 10 412.1 7.35 0.6 Sulprostone_RT6 8.386847 8.446297 8.811837 9.647339 10.09792 10.8179 10.54111 9.308345 8.885532 8.897159 8.941597 9.685978 10.34646 10.20204 10.05211 Sulprostone_RT6 CASNO:60325-46-4 C 23H 31NO 7S 465.2 7.14 0.38 5,7,3',4',5'-Pentahydroxy-3,6,8-trimethoxyflavone_RT2 7.434879 7.808263 5.976308 7.219796 7.67248 7.599679 7.397176 5,7,3',4',5'-Pentahydroxy-3,6,8-trimethoxyflavone_RT2 INCHIKEY:STOZTZBHYTVXHP-UHFFFAOYSA-N C 18H 16O 10 392.1 9.4 0.04 Ascochitine_RT10 6.159773 6.107474 6.235351 6.587975 6.565451 8.290686 5.597169 6.870543 7.858593 6.743067 6.476727 Ascochitine_RT10 HMDB:HMDB30145 C 15H 16O 5 276.1 13.72 0.65 Cyclopentasiloxane, decamethyl-_RT13 9.201964 9.070358 Cyclopentasiloxane, decamethyl-_RT13 CASNO:541-02-6 C 10H 30O 5Si 5 370.1 22.2 0.42 Isopeonidin 3-rutinoside_RT2 6.834636 8.437993 6.324056 6.879796 7.085017 7.029357 Isopeonidin 3-rutinoside_RT2 HMDB:HMDB41753 C 28H 33O 15 609.2 7.4 0.45 PyroGlu-Leu-Arg 8.474941 7.886409 6.995343 6.027847 7.146888 6.446633 6.345678 7.451086 6.585174 7.599517 6.965423 7.382526 7.64589 7.152575 6.132593 7.136546 6.219715 7.949996 7.556832 7.950216 7.357254 6.140138 PyroGlu-Leu-Arg INCHIKEY:ZPVCQUTUUDRQFL-UHFFFAOYSA-N C 17H 30N 6O 5 398.2 0.85 0.36 8-[(2-Aminoethyl)amino]adenosine cyclic 3',5'-monophosphate 7.325729 7.445913 7.231251 7.318848 7.656694 7.286982 6.452987 6.858224 7.605787 7.438015 7.50345 7.255858 6.594162 6.569306 6.932275 7.129304 7.301058 6.299742 8-[(2-Aminoethyl)amino]adenosine cyclic 3',5'-monophosphate CASNO:61363-29-9 C 12H 18N 7O 6P 387.1 8.52 0 5-Aminoimidazole ribonucleotide_RT1 7.086414 6.809522 7.226877 7.736748 6.387472 7.377217 7.30365 6.295751 5.732753 6.561767 6.834913 7.702364 7.54954 7.746092 7.158811 7.658719 7.674305 5-Aminoimidazole ribonucleotide_RT1 HMDB:HMDB01235 C 8H 14N 3O 7P 295.1 9.81 0.13 NCGC00347692-02!5,6-dibenzoyloxy-7-methoxycarbonyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid_RT4 7.219313 7.241557 NCGC00347692-02!5,6-dibenzoyloxy-7-methoxycarbonyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid_RT4 INCHIKEY:JQOQJRICPWKBGN-UHFFFAOYSA-N C 31H 32O 15 644.2 10.12 0.72 Maritimetin 6-O-(3'',4'',6''-tri-O-acetylglucoside) 6.12787 6.33528 6.421066 7.332392 8.286039 7.741314 8.229313 7.544484 7.9413 6.056871 7.787612 7.821926 7.602671 8.270827 6.80342 6.061303 Maritimetin 6-O-(3'',4'',6''-tri-O-acetylglucoside) INCHIKEY:AHLQXSOCSBYAFH-NUKXLFLBSA-N C 27H 26O 14 574.1 9.3 0.01 Cyanidin 3-neohesperidoside_RT1 7.757934 7.264192 6.126075 7.858326 8.984276 7.236009 7.313672 7.283676 7.296304 Cyanidin 3-neohesperidoside_RT1 INCHIKEY:MODDEUXQZZTKNN-POPCDBSESA-O C 27H 31O 15 595.2 9 0.38 Oolongtheanin_RT2 9.383717 8.832503 9.486217 9.246947 8.644047 9.246293 9.133538 8.083594 9.220602 8.481023 8.511961 8.095866 Oolongtheanin_RT2 HMDB:HMDB38858 C 36H 28O 17 732.1 2.55 0 Benzothiazole_RT11 8.540958 Benzothiazole_RT11 HMDB:HMDB32930 C 7H 5NS 135 28.23 0.34 2-Hydroxyhexan-3-one_RT3 9.461056 9.363098 2-Hydroxyhexan-3-one_RT3 INCHIKEY:ZWBUSAWJHMPOEJ-UHFFFAOYSA-N C 6H 12O 2 116.1 26.36 0.62 Polysorbate 20 5.342711 8.365405 8.088009 7.404005 6.328942 7.655871 8.937941 8.328673 8.774837 5.387623 6.702469 7.696994 6.922952 7.981097 Polysorbate 20 HMDB:HMDB37182 C 26H 50O 10 522.3 14.95 0 Butein 4'-arabinosyl-(1->4)-galactoside_RT2 8.306729 8.651914 8.962929 8.328895 8.774647 8.510339 7.642018 8.32282 8.003006 7.917963 8.114406 7.851096 6.998691 7.129466 7.363993 5.758666 Butein 4'-arabinosyl-(1->4)-galactoside_RT2 INCHIKEY:UEBCNBNOYVLOPQ-OFLCLOCZSA-N C 26H 30O 14 566.2 10.2 0 Acacetin 7-rhamnosyl-(1->4'')[glucosyl-(1->6'')(6'''-acetylsophoroside)] 7.436012 7.618051 7.207876 6.888001 7.156576 7.101944 6.738223 6.714854 6.907308 6.692975 5.960214 Acacetin 7-rhamnosyl-(1->4'')[glucosyl-(1->6'')(6'''-acetylsophoroside)] INCHIKEY:QOZYYIZALVCMCA-MPOUXQAESA-N C 42H 54O 25 958.3 10.49 0 (5R,7S)-7-Methyl-1,6-dioxaspiro[4.5]decane_RT3 7.903959 7.940166 7.426005 7.914702 8.059907 7.899398 6.557572 7.654006 6.166991 6.42237 6.41341 (5R,7S)-7-Methyl-1,6-dioxaspiro[4.5]decane_RT3 INCHIKEY:XNNASGSBOJGKAZ-DTWKUNHWSA-N C 9H 16O 2 156.1 9.53 0 Pantetheine_RT1 6.34758 5.077824 7.512306 6.878297 6.929345 7.504718 6.926574 7.549517 7.852928 6.107021 7.990979 7.064117 7.498551 Pantetheine_RT1 HMDB:HMDB03426 C 11H 22N 2O 4S 278.1 7.41 0.42 Delphinidin 3-(6''-p-coumarylglucoside)_RT2 7.315382 6.992687 6.996986 7.243626 7.7254 7.203355 7.299132 Delphinidin 3-(6''-p-coumarylglucoside)_RT2 INCHIKEY:DHTPVCYNNWQRMN-XQTRZVNMSA-O C 30H 27O 14 611.1 14.19 0.49 PI(15:0/21:0) 8.67474 PI(15:0/21:0) INCHIKEY:VALPAECOJOKURD-SNXKPFKBSA-N C 45H 87O 13P 866.6 0.64 0.34 Epimedoside C 7.92338 8.209201 7.745352 8.444115 8.890288 8.770461 8.689917 8.445617 8.902752 8.342319 7.563994 7.995438 8.547459 8.668367 8.085608 7.451437 8.432754 8.473635 8.834247 9.38122 9.023177 Epimedoside C INCHIKEY:FJSOHLNMRNSYFR-WDILGKRFSA-N C 26H 28O 11 516.2 9.81 0.02 3'-Hydroxy-T2 Toxin_RT2 6.881498 7.035593 7.132891 7.624062 6.125718 6.988794 6.198675 6.39481 6.201173 7.396934 7.176687 7.330321 5.791248 5.329239 6.847048 5.51438 5.376227 3'-Hydroxy-T2 Toxin_RT2 HMDB:HMDB36601 C 24H 34O 10 482.2 10.33 0 3-Hydroxy-10'-apo-b,y-carotenal_RT1 6.390539 6.121272 6.572458 6.620706 5.999827 6.86105 7.080576 7.042793 6.982131 7.060959 7.327779 6.779983 6.195877 6.370398 6.745951 7.349663 7.567188 5.65321 6.027486 6.691623 7.255531 6.836854 7.05225 3-Hydroxy-10'-apo-b,y-carotenal_RT1 HMDB:HMDB39019 C 27H 36O 2 392.3 1.42 0.54 Raltegravir (MK-0518)_RT1 5.262569 6.373787 6.693955 7.297052 5.888568 Raltegravir (MK-0518)_RT1 INCHIKEY:CZFFBEXEKNGXKS-UHFFFAOYSA-N C 20H 21FN 6O 5 444.2 7.02 0.66 MLS001140907-01!1-[3-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid_RT2 6.511347 7.68479 7.70358 6.172981 7.62795 7.481406 7.656847 8.234891 7.956089 8.232251 6.347399 7.928298 7.456954 5.843818 7.549295 7.946809 8.035791 8.21616 8.360142 7.983381 7.934234 8.255286 MLS001140907-01!1-[3-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid_RT2 INCHIKEY:UFSOZYKZIKZDGN-UHFFFAOYSA-N C 31H 31NO 6 513.2 1.98 0.43 N-Stearoyltaurine_RT4 8.761798 8.787762 8.726435 8.631249 N-Stearoyltaurine_RT4 CASNO:63155-80-6 C 20H 41NO 4S 391.3 21.2 0.65 Phe-Phe-Lys 7.208895 6.670368 Phe-Phe-Lys INCHIKEY:RBRNEFJTEHPDSL-UHFFFAOYSA-N C 24H 32N 4O 4 440.2 7.41 0.45 NCGC00385022-01![3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3,4-dihydroxybenzoate_RT1 6.47846 6.237729 6.826435 7.269009 7.156972 5.607633 7.605408 5.845037 6.947 NCGC00385022-01![3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3,4-dihydroxybenzoate_RT1 INCHIKEY:MFOVLHFTNQGRLH-BFMVXSJESA-N C 20H 22O 11 438.1 7.65 0.01 (-)-Bebeerine 8.425747 8.602883 7.007989 7.285515 7.463251 8.456606 7.144707 6.95403 8.08708 7.130419 7.433823 6.996993 8.960377 6.902472 6.566712 6.415982 6.379336 6.98489 6.936121 8.343281 (-)-Bebeerine CASNO:436-05-5 C 36H 38N 2O 6 594.3 8.4 0.32 2-Keto-6-acetamidocaproate_RT2 9.067623 8.948942 8.936277 8.103576 9.051567 8.736325 8.880539 6.245304 5.68011 8.79989 8.854962 9.129341 5.710443 8.255281 8.169222 8.892554 8.909254 2-Keto-6-acetamidocaproate_RT2 HMDB:HMDB12150 C 8H 13NO 4 187.1 1.43 0.43 2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine_RT2 7.302191 7.322145 2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine_RT2 HMDB:HMDB06211 C 6H 12N 3O 8P 285 21.03 0.42 Hirsutidin 3-glucoside_RT2 5.743135 6.130719 7.328774 7.123953 7.9974 7.72258 5.757293 6.664318 6.946379 7.071782 7.524172 7.315451 7.36656 7.665272 6.258719 6.640343 7.491869 6.841546 7.125659 Hirsutidin 3-glucoside_RT2 INCHIKEY:HOQYXINLVDTZAR-WXWBQYTQSA-O C 24H 27O 12 507.2 10.21 0 Malotilate_RT3 5.706134 6.787045 6.004575 7.324975 6.810609 7.030868 6.528344 7.673213 7.351895 6.595749 6.317068 Malotilate_RT3 INCHIKEY:YPIQVCUJEKAZCP-UHFFFAOYSA-N C 12H 16O 4S 2 288 10.37 0 MLS001141386-01!(2S)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-3-phenylpropanoic acid_RT1 6.843259 5.741758 7.129921 7.053469 7.034059 7.051541 6.492903 5.283463 MLS001141386-01!(2S)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-3-phenylpropanoic acid_RT1 INCHIKEY:FMSWDQKKHNMTCT-OALUTQOASA-N C 23H 23N 3O 5 421.2 7.71 0.08 4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium 6.086958 7.247744 6.436491 6.426972 6.206185 6.790676 4-{[4-(Diethylamino)phenyl](2,4-disulfophenyl)methylene}-N,N-diethyl-2,5-cyclohexadien-1-iminium HMDB:HMDB59960 C 27H 33N 2O 6S 2 545.2 7.39 0.01 Met-Trp-Lys 6.993176 7.10139 8.505995 8.658294 8.469124 8.907682 8.872117 6.929584 6.841246 8.122734 8.76713 8.419155 8.891982 8.727122 8.067734 Met-Trp-Lys INCHIKEY:YDKYJRZWRJTILC-UHFFFAOYSA-N C 22H 33N 5O 4S 463.2 1.41 0 Ouabain 7.52411 7.728617 7.212471 6.322573 7.44544 6.572593 5.986253 5.71298 6.336897 7.100557 Ouabain INCHIKEY:TYBARJRCFHUHSN-CQAWJPDTSA-N C 29H 60O 20 728.4 8.79 0 Thymidine glycol_RT3 8.040043 Thymidine glycol_RT3 HMDB:HMDB42036 C 10H 16N 2O 7 276.1 9.29 0.34 Coumaperine_RT1 6.295584 6.182197 6.827659 6.723056 7.025064 7.443757 7.790049 7.769009 7.671276 7.810922 7.718601 7.997027 7.346247 7.522267 7.683933 7.477526 7.378257 7.46856 7.677288 7.752476 7.716991 7.974574 7.865082 7.790522 Coumaperine_RT1 HMDB:HMDB39125 C 16H 19NO 2 257.1 8.97 0 Cefpiramide_RT1 7.94566 7.890172 7.803426 8.407984 8.138908 8.011986 7.48721 7.819285 7.940031 7.828195 7.822021 7.318561 6.734271 8.670676 8.695896 7.327701 7.892089 7.862458 7.62632 7.81352 7.705754 7.378334 Cefpiramide_RT1 HMDB:HMDB14574 C 25H 24N 8O 7S 2 612.1 9.17 0.04 NCGC00180160-02!2-(3,4-dimethoxyphenoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol_RT4 7.468286 7.503435 7.632941 9.114825 8.668664 8.26585 8.922305 8.878283 7.586319 8.13291 8.497938 8.09524 7.692195 7.817197 8.895642 8.90327 8.081224 8.059876 7.884601 NCGC00180160-02!2-(3,4-dimethoxyphenoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol_RT4 INCHIKEY:BUKNGVJDVSRYIT-UHFFFAOYSA-N C 19H 28O 12 448.2 7.3 0.34 11-amino-undecanoic acid_RT1 5.874662 5.98472 5.711681 6.143542 5.978786 6.837521 6.525394 6.74882 6.466207 6.941898 6.6351 6.149158 6.211777 6.4865 5.766172 6.742074 6.87513 6.22684 6.954215 11-amino-undecanoic acid_RT1 INCHIKEY:GUOSQNAUYHMCRU-UHFFFAOYSA-N C 11H 23NO 2 201.2 1.46 0.2 MLS002153332-01!GR 127935 hydrochloride hydrate_RT2 7.592247 7.763448 7.662955 6.94421 7.610388 7.776653 6.975055 7.085451 7.555696 7.414944 6.849419 6.838351 6.70826 MLS002153332-01!GR 127935 hydrochloride hydrate_RT2 INCHIKEY:SRVVUYIJVBLEJI-UHFFFAOYSA-N C 29H 32ClN 5O 3 533.2 8.47 0 Esprocarb_RT1 6.301598 6.554314 5.881003 6.786982 6.517622 7.290057 7.060427 6.957871 6.408353 Esprocarb_RT1 CASNO:85785-20-2 C 15H 23NOS 265.2 5.24 0.5 MLS001140990-01!4-[[2-(4-butyl-6-chloro-2-oxochromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid_RT1 7.423055 7.392018 7.315063 7.081163 7.400941 7.566663 7.384543 7.588343 7.565845 7.711851 7.202732 7.340856 7.631176 7.524058 7.279695 MLS001140990-01!4-[[2-(4-butyl-6-chloro-2-oxochromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid_RT1 INCHIKEY:RERZBPOOKQSLED-KURUOMIPSA-N C 24H 30ClNO 6 463.2 1.44 0.01 1,3,9-Trimethyluric acid_RT3 6.654666 6.627082 6.544065 7.224498 6.591486 1,3,9-Trimethyluric acid_RT3 HMDB:HMDB36431 C 8H 10N 4O 3 210.1 10.56 0.1 (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide 7.314897 7.467249 7.592453 7.836013 (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide HMDB:HMDB41730 C 34H 36O 22 796.2 9.49 0.01 MLS000737091-01!_RT5 5.263718 5.09635 6.799634 6.46636 7.058902 6.846553 6.216586 7.321933 5.891627 5.997836 MLS000737091-01!_RT5 INCHIKEY:JVHNBFFHWQQPLL-UHFFFAOYSA-N C 22H 28N 2O 5 400.2 18.78 0.04 Homocysteinesulfinic acid_RT2 7.101874 7.690833 Homocysteinesulfinic acid_RT2 HMDB:HMDB06462 C 4H 9NO 4S 167 7.13 0.87 11-tetradecynoic acid_RT1 6.116893 6.867259 11-tetradecynoic acid_RT1 INCHIKEY:LKSOLMUNOQDBOL-UHFFFAOYSA-N C 14H 24O 2 224.2 4.69 0.38 MLS001401462-01!QUETIAPINE HEMIFUMARATE_RT3 6.409692 6.196541 6.843903 7.895404 6.6373 6.275955 6.204611 MLS001401462-01!QUETIAPINE HEMIFUMARATE_RT3 INCHIKEY:VRHJBWUIWQOFLF-WLHGVMLRSA-N C 25H 29N 3O 6S 499.2 9.64 0 Pulcherosine_RT1 7.675525 7.65995 7.347657 7.127755 7.956493 7.555123 7.742237 7.236252 7.388335 7.72543 Pulcherosine_RT1 HMDB:HMDB40703 C 27H 29N 3O 9 539.2 2.71 0.04 Eriocitrin_RT3 9.009577 9.056675 9.292206 8.992079 9.11152 Eriocitrin_RT3 CASNO:13463-28-0 C 27H 32O 15 596.2 10.61 0.07 Prodelphinidin B6_RT2 7.415367 7.61864 7.542857 7.699001 7.572522 8.038311 8.079441 7.774483 7.962053 7.793074 Prodelphinidin B6_RT2 INCHIKEY:OKJJBTUOKCQSPH-PWRODBHTSA-N C 21H 18O 9 414.1 10.13 0.02 6-Hydroxyluteolin 6,3'-dimethyl ether 7-sulfate_RT2 7.336545 6.983583 7.262052 4.987595 7.457836 5.907606 6.799441 6.893275 6-Hydroxyluteolin 6,3'-dimethyl ether 7-sulfate_RT2 INCHIKEY:ZZXVYRCXTONYML-UHFFFAOYSA-N C 17H 14O 10S 410 12.68 0.01 Tetrahydrodipicolinate_RT2 7.212553 6.843859 6.674794 6.883187 7.247905 7.319036 5.716508 7.203016 7.044901 6.869656 6.602095 7.023028 Tetrahydrodipicolinate_RT2 HMDB:HMDB12289 C 7H 9NO 4 171.1 9.87 0 Tamoxifen-N-glucuronide_RT2 7.000987 6.717046 6.879064 6.859525 5.938283 7.47646 Tamoxifen-N-glucuronide_RT2 HMDB:HMDB60616 C 32H 38NO 7 548.3 10.25 0.01 16,16-dimethyl-PGA2_RT7 9.103061 16,16-dimethyl-PGA2_RT7 INCHIKEY:MOTPSJUHMGPRFZ-QEJIITRLSA-N C 22H 34O 4 362.2 28.23 0.34 tridecyl butyrate_RT2 8.728437 8.69406 8.747778 8.818472 7.969063 7.872683 8.24251 8.21189 8.270255 8.143772 8.652514 8.607937 8.331837 8.527788 8.319824 8.350624 8.343019 8.163794 8.065106 7.743728 7.905353 tridecyl butyrate_RT2 INCHIKEY:AAEAAZAPXYHUIW-UHFFFAOYSA-N C 17H 34O 2 270.3 19.17 0.15 10-hydroxy-8E-Decene-2,4,6-triynoic acid_RT12 5.315349 5.706901 5.450171 7.574466 7.752583 7.74268 7.920249 5.807018 7.539925 5.835288 7.152518 10-hydroxy-8E-Decene-2,4,6-triynoic acid_RT12 INCHIKEY:XHUBNORIRAJQLO-UHFFFAOYSA-N C 10H 8O 3 176 28.2 0.19 PtdIns-(5)-P1 (1,2-dihexanoyl) 5.830844 5.40626 5.117812 5.81773 5.396486 5.125676 6.84114 5.99844 6.078233 6.163995 6.415892 6.335103 5.386721 6.301692 6.180716 5.331496 7.263139 5.383336 PtdIns-(5)-P1 (1,2-dihexanoyl) INCHIKEY:WBILLVRTQSQUNM-UHFFFAOYSA-N C 21H 40O 16P 2 610.2 8.66 0.22 MLS001159916-01!_RT3 7.011095 7.217379 7.313651 7.218398 7.296283 7.061925 7.467845 7.089042 7.268425 7.112545 7.443816 7.425406 MLS001159916-01!_RT3 INCHIKEY:KHMHKCOWJSAGRF-CABCVRRESA-N C 23H 21ClN 2O 5 440.1 7.88 0.01 PS(13:0/0:0)_RT4 7.350226 7.542722 7.091739 7.550876 7.807906 7.554472 6.02882 6.437517 5.759453 6.359335 7.394589 5.679885 6.193358 6.832362 6.140644 6.362442 6.333412 PS(13:0/0:0)_RT4 INCHIKEY:JHFVXCSIKSVHNN-SJORKVTESA-N C 19H 38NO 9P 455.2 8.47 0 4-amino-5-hydroxymethyl-2-methylpyrimidine_RT12 8.381888 7.782018 8.572443 8.330917 7.44624 7.920703 7.767796 4-amino-5-hydroxymethyl-2-methylpyrimidine_RT12 INCHIKEY:VUTBELPREDJDDH-UHFFFAOYSA-N C 6H 9N 3O 139.1 22.09 0.82 Ketazolam_RT2 7.398151 7.956413 7.586201 7.041506 7.700355 7.658112 7.237889 7.140268 6.323154 5.981632 Ketazolam_RT2 CASNO:27223-35-4 C 20H 17ClN 2O 3 368.1 9.67 0.22 Herbacetin 4'-methyl ether_RT2 5.64521 5.352487 7.312075 Herbacetin 4'-methyl ether_RT2 INCHIKEY:JENUDBBUZMVAMW-UHFFFAOYSA-N C 16H 12O 7 316.1 8.55 0.4 Sophoronol_RT2 8.28339 7.516867 8.202624 7.727136 7.346604 7.762887 7.571427 7.386745 7.884458 7.631898 7.52909 7.381472 Sophoronol_RT2 INCHIKEY:SYJLLCMGTNPNAB-UHFFFAOYSA-N C 21H 20O 7 384.1 9.94 0.34 Oxalosuccinic acid_RT1 8.058273 8.117364 7.318869 7.727203 7.47868 7.902283 8.332703 7.753967 Oxalosuccinic acid_RT1 HMDB:HMDB03974 C 6H 6O 7 190 9.58 0.03 Albendazole sulfone_RT1 8.599623 7.89975 8.19786 Albendazole sulfone_RT1 CASNO:75184-71-3 C 12H 15N 3O 4S 297.1 9.56 0.51 5-Methyltetrahydropteroyltri-L-glutamate 7.34753 7.017504 6.298356 7.317383 5.367371 6.988684 5-Methyltetrahydropteroyltri-L-glutamate HMDB:HMDB12177 C 30H 39N 9O 12 717.3 8.19 0.33 Zopiclone_RT3 7.310102 7.231685 7.094845 7.333223 5.999543 5.924153 7.065742 6.806836 Zopiclone_RT3 CASNO:43200-80-2 C 17H 17ClN 6O 3 388.1 9.73 0.01 5-Hydroxy-2-furoic acid 7.406887 7.339037 7.277141 7.470067 7.108459 7.03954 5.693149 6.241747 6.8281 6.723976 6.950894 6.522856 7.037749 5-Hydroxy-2-furoic acid HMDB:HMDB59784 C 5H 4O 4 128 9.49 0 (S)-2,3,4,5-tetrahydropyridine-2-carboxylate_RT2 10.06138 9.920473 10.10946 10.14826 10.1172 9.975032 9.835756 9.787321 9.838552 9.834342 9.920521 9.706192 9.91964 10.15401 9.874612 10.10884 10.09737 10.0703 9.938313 9.759932 9.812651 9.903304 9.785201 9.740488 (S)-2,3,4,5-tetrahydropyridine-2-carboxylate_RT2 HMDB:HMDB59657 C 6H 9NO 2 127.1 9.65 0.05 L-erythro-4-Hydroxyarginine_RT2 5.849365 5.793173 7.922971 7.718661 7.652769 8.276809 8.696014 6.894461 7.309343 6.975808 L-erythro-4-Hydroxyarginine_RT2 HMDB:HMDB34326 C 6H 14N 4O 3 190.1 15.3 0.48 6-Methoxykaempferol_RT1 6.627849 7.05687 7.029514 6.990908 7.617407 6.760959 6.526932 8.860697 7.219147 7.370471 5.958496 6.522719 7.754579 7.2205 7.508788 6.96846 7.269541 7.168009 6.754514 6.89767 6-Methoxykaempferol_RT1 INCHIKEY:OGQSUSFDBWGFFJ-UHFFFAOYSA-N C 16H 12O 7 316.1 7.71 0.24 MLS002153279-01!_RT1 6.778553 6.456075 6.697242 7.315541 7.44955 6.431306 6.298059 6.79011 5.807587 6.148077 MLS002153279-01!_RT1 INCHIKEY:XLONMAHQABGMDT-OSMRDGEFSA-N C 26H 30ClN 3O 6 515.2 7.29 0.01 Albendazole sulfone_RT2 8.763573 8.527959 Albendazole sulfone_RT2 CASNO:75184-71-3 C 12H 15N 3O 4S 297.1 10.59 0.54 Acipimox_RT3 8.603612 7.813115 8.054764 8.237969 Acipimox_RT3 CASNO:51037-30-0 C 6H 6N 2O 3 154 11.21 0.72 2-((6-((9-Anthrylmethylene)amino)-1,3-benzothiazol-2-yl)thio)-N-(2-phenylethyl)acetamide 5.77734 6.933662 6.646185 5.817785 7.720646 7.704561 6.460795 6.075688 5.940569 2-((6-((9-Anthrylmethylene)amino)-1,3-benzothiazol-2-yl)thio)-N-(2-phenylethyl)acetamide CASNO:298218-69-6 C 32H 25N 3OS 2 531.1 8.87 0.07 1-(Methylthio)-1-hexanethiol_RT12 8.859036 8.614452 8.561764 8.589663 8.295505 8.320774 1-(Methylthio)-1-hexanethiol_RT12 HMDB:HMDB39783 C 7H 16S 2 164.1 24.15 0.18 8-C-Methylvelloquercetin 3,5,3'-trimethyl ether_RT4 7.457562 7.431143 8.326018 8.232623 8-C-Methylvelloquercetin 3,5,3'-trimethyl ether_RT4 INCHIKEY:YECKJMQNTOROAN-UHFFFAOYSA-N C 24H 24O 7 424.2 7.77 0.45 gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide_RT1 6.126407 6.926124 5.697876 6.278305 7.408778 7.199423 6.642021 gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide_RT1 HMDB:HMDB31870 C 11H 18N 2O 6S 306.1 9.3 0 Dezocine_RT2 6.160576 5.450236 5.258408 6.871624 7.280596 8.838981 7.58885 7.914129 7.726117 7.956823 7.686931 7.856614 7.004596 7.316772 5.974197 6.924831 7.268392 7.607959 7.162524 8.045784 7.916649 7.870398 Dezocine_RT2 HMDB:HMDB15340 C 16H 23NO 245.2 15.31 0 Calomelanol D_RT2 8.829942 8.750537 8.757348 9.145794 9.100034 8.664018 8.377872 8.393928 8.272041 8.136072 7.669002 Calomelanol D_RT2 INCHIKEY:GQAGUHWGUCXTSY-UHFFFAOYSA-N C 24H 16O 7 416.1 3 0 PS(15:0/20:5(5Z,8Z,11Z,14Z,17Z)) 7.081422 PS(15:0/20:5(5Z,8Z,11Z,14Z,17Z)) INCHIKEY:FPEKDDMJSAHMIU-OKZQMBNZSA-N C 41H 70NO 10P 767.5 3.17 0.34 Ceanothine E_RT3 7.371041 7.180124 Ceanothine E_RT3 HMDB:HMDB29342 C 34H 40N 4O 4 568.3 7.47 0.01 PC(5:0/5:0) 7.455451 7.438096 7.549984 7.251628 7.49064 7.805008 7.29919 6.671271 7.275076 7.149877 7.224355 7.07449 7.459745 7.726202 7.874668 7.959195 7.801822 7.818085 7.934429 6.983349 7.25456 7.396883 7.243339 PC(5:0/5:0) INCHIKEY:YCBVRDMSFWAKDH-MRXNPFEDSA-N C 18H 36NO 8P 425.2 8.41 0.08 Matteuorienate B_RT1 6.626187 6.784561 6.402295 6.808122 6.62136 6.319192 7.048815 7.15836 7.25385 7.0279 6.36682 Matteuorienate B_RT1 INCHIKEY:GFQPYMAACFELLT-NXOUPTLBSA-N C 29H 34O 13 590.2 8.66 0.23 1alpha-hydroxy-24-(dimethoxyphosphoryl)-25,26,27-trinorvitamin D3 / 1alpha-hydroxy-24-(dimethoxyphosphoryl)-25,26,27-trinorcholecalciferol 7.002133 6.917044 6.803815 6.571137 6.828298 6.922811 5.365857 7.022147 6.487242 7.038274 1alpha-hydroxy-24-(dimethoxyphosphoryl)-25,26,27-trinorvitamin D3 / 1alpha-hydroxy-24-(dimethoxyphosphoryl)-25,26,27-trinorcholecalciferol INCHIKEY:RWBIHPUGBYXCAN-KPJOBTTESA-N C 26H 43O 5P 466.3 7.21 0.01 Pelargonidin 3-rhamnoside 5-glucoside_RT2 9.712685 8.297523 8.885194 8.067397 Pelargonidin 3-rhamnoside 5-glucoside_RT2 HMDB:HMDB38086 C 27H 31O 14 579.2 8.88 0.58 Hydroxydesmthyl doxepin glucuronide 8.203364 8.378628 8.488118 8.446738 8.513063 8.206894 8.356791 7.728696 8.26034 7.978414 7.952089 8.10958 8.505957 7.961335 8.25582 8.368123 8.382907 8.535988 7.941068 7.754869 7.249812 5.882971 7.78286 7.994523 Hydroxydesmthyl doxepin glucuronide HMDB:HMDB60629 C 25H 29NO 8 471.2 9.71 0.15 PE(22:4(7Z,10Z,13Z,16Z)/0:0) 7.334151 7.027771 6.774233 7.103366 7.322377 7.477485 6.419523 7.128236 7.457944 7.263644 7.428724 PE(22:4(7Z,10Z,13Z,16Z)/0:0) INCHIKEY:NJHKGJJIKOCCMZ-YMIVKDKMSA-N C 27H 48NO 7P 529.3 8.16 0 Nicotine imine_RT2 7.649465 8.301702 7.564581 7.421471 8.294978 8.715206 8.231139 8.246877 8.012789 8.716722 8.396385 8.283306 8.394459 8.806955 7.995271 Nicotine imine_RT2 HMDB:HMDB01010 C 10H 13N 2 161.1 9.28 0.17 3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one_RT2 6.836648 7.06169 5.496698 7.293604 7.0802 5.93483 7.67518 7.444205 7.588511 7.625 6.601364 5.957318 6.817998 7.356194 7.683517 6.965597 7.49246 7.196964 7.355231 7.673294 7.816566 6.811282 6.357847 3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one_RT2 HMDB:HMDB41031 C 8H 12O 6 204.1 9.36 0.05 PE 26:2 7.468623 7.44787 7.317668 7.696511 7.631481 7.458216 7.685431 7.717194 7.853642 7.676924 7.599677 7.551394 7.518238 7.623703 7.604735 7.74049 7.481023 7.837478 7.791336 7.432988 7.882182 7.539654 7.655938 7.649726 PE 26:2 INCHIKEY:RYSVQNNAGXAHBN-XHDMRECYNA-N C 31H 58NO 8P 603.4 21.1 0.07 Thymolphthalein_RT2 8.167138 8.378828 8.104332 8.268447 8.00988 7.483638 5.188047 7.771761 7.568923 7.398158 8.028642 Thymolphthalein_RT2 CASNO:125-20-2 C 28H 30O 4 430.2 2.79 0.01 Asp-Asp-Arg_RT2 6.391006 5.216911 8.481878 7.55256 7.730617 Asp-Asp-Arg_RT2 INCHIKEY:JGDBHIVECJGXJA-UHFFFAOYSA-N C 14H 24N 6O 8 404.2 10.91 0.6 PS(22:0/22:0) 8.664305 PS(22:0/22:0) INCHIKEY:BZUOFMNSSGKDLJ-ZYIRWWKFSA-N C 50H 98NO 10P 903.7 0.64 0.34 MLS001140949-01! 6.877057 6.136948 6.089073 6.104916 6.854331 7.191048 6.625429 6.507528 7.444126 5.327489 7.252156 6.513028 6.877091 MLS001140949-01! INCHIKEY:BTAGMGMDLICHIS-CPJSRVTESA-N C 25H 28N 4O 4 448.2 9.09 0.13 Dexamethasone, 3,20-bisethoximes 6.924343 7.167084 7.626327 6.416351 6.125768 5.970923 6.767748 6.731061 5.823516 5.943998 Dexamethasone, 3,20-bisethoximes INCHIKEY:AGMGAXPJOQDJIE-CSEXCHTCSA-N C 26H 39FN 2O 5 478.3 2.61 0 2,5-Dihydro-2,4,5-trimethyloxazole_RT1 7.592151 7.869268 7.740012 7.858793 9.486089 8.80797 7.815232 7.84203 7.658047 7.876154 7.95274 7.701224 2,5-Dihydro-2,4,5-trimethyloxazole_RT1 HMDB:HMDB31199 C 6H 11NO 113.1 1.43 0.07 Sulprostone_RT9 8.081032 Sulprostone_RT9 CASNO:60325-46-4 C 23H 31NO 7S 465.2 8.88 0.34 Rosmaricine_RT2 7.449796 7.514218 7.481012 7.170155 7.747999 7.601109 8.303175 8.002849 7.827301 7.806173 Rosmaricine_RT2 HMDB:HMDB41446 C 20H 27NO 4 345.2 8.81 0.57 7-beta-D-Glucopyranosyloxybutylidenephthalide 5.389365 6.291652 7.662703 7.805639 6.785494 5.830942 7.400176 6.516755 6.887633 6.205373 7-beta-D-Glucopyranosyloxybutylidenephthalide HMDB:HMDB34752 C 18H 22O 8 366.1 9.27 0.02 2-Aminomuconic acid_RT2 7.905755 6.664125 5.576073 2-Aminomuconic acid_RT2 HMDB:HMDB01241 C 6H 7NO 4 157 13.71 0.02 1,N2-propanodeoxyguanosine_RT3 9.05889 1,N2-propanodeoxyguanosine_RT3 HMDB:HMDB59780 C 13H 17N 5O 4 307.1 11.63 0.85 Carnocin CP 5_RT2 8.244431 8.322361 7.304948 6.102948 6.54484 6.046687 7.650218 5.588901 6.26766 6.58045 Carnocin CP 5_RT2 HMDB:HMDB38222 C 23H 19N 3O 5S 449.1 9.6 0.05 alatolide_RT2 7.13948 5.379673 7.276867 5.644168 7.012122 7.093718 6.499417 5.387203 6.212024 7.448721 7.545555 6.995153 6.754529 alatolide_RT2 INCHIKEY:IAKJNLGPQQXWAV-YINPGZOOSA-N C 19H 26O 6 350.2 8.74 0.31 N2,N2-Dimethylguanosine_RT1 7.904693 7.731005 7.990993 8.158653 7.819599 7.826003 7.715421 7.570608 7.798623 7.614063 8.123778 7.924259 8.299879 7.866834 7.809598 7.212915 7.708293 8.086217 7.137417 7.687383 7.845735 7.898118 7.82891 N2,N2-Dimethylguanosine_RT1 HMDB:HMDB04824 C 12H 17N 5O 5 311.1 8.33 0.14 Phlorin_RT3 8.081953 8.129013 7.889044 7.80556 Phlorin_RT3 HMDB:HMDB35589 C 12H 16O 8 288.1 10.71 0.13 Cer 42:5 7.15283 7.164661 5.357857 5.676556 5.681566 7.005369 6.931028 7.180512 6.683423 6.71157 6.809306 6.265059 5.662322 5.343636 6.331201 6.706374 5.765249 Cer 42:5 INCHIKEY:CIQOUXYRBJLJLB-WGVXFTLJNA-N C 42H 75NO 3 641.6 1.19 0.77 MLS002153308-01!Tetraisopropyl pyrophosphoramide513-00-8 5.917893 5.052365 6.519186 6.960238 5.612247 7.841277 7.688653 7.642041 7.532129 7.009285 7.292092 7.824859 7.09467 7.936735 7.884785 7.669938 7.443755 7.846601 7.368583 7.392869 MLS002153308-01!Tetraisopropyl pyrophosphoramide513-00-8 INCHIKEY:IOIMDJXKIMCMIG-UHFFFAOYSA-N C 12H 32N 4O 3P 2 342.2 7.8 0 6-Methoxykaempferol 3,7-bis(3-acetylrhamnoside) 7.353048 7.181303 6.841761 7.268364 6.616446 6.808154 5.914761 6.281214 6.712942 7.930706 5.68594 6-Methoxykaempferol 3,7-bis(3-acetylrhamnoside) INCHIKEY:OLDCKGQTUGLRNW-QMSKOXAYSA-N C 32H 36O 17 692.2 8.49 0 N-(1,1-Dimethyl-2-hydroxyethyl)-3-amino-2-hydroxypropanesulfonic acid_RT1 8.009521 7.976451 7.952105 7.963528 8.127168 7.993328 7.998776 7.801743 N-(1,1-Dimethyl-2-hydroxyethyl)-3-amino-2-hydroxypropanesulfonic acid_RT1 CASNO:68399-79-1 C 7H 17NO 5S 227.1 1.59 0.48 Cycloartomunin_RT2 7.803843 8.009037 Cycloartomunin_RT2 INCHIKEY:WQSBCGFYYIWXHK-UHFFFAOYSA-N C 26H 24O 7 448.2 4.8 0.82 NCGC00380283-01!4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoic acid 5.864493 8.492712 6.619605 6.701609 6.767373 NCGC00380283-01!4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoic acid INCHIKEY:VJQANBSDAGCDJE-UHFFFAOYSA-N C 20H 36N 4O 8 460.3 8.99 0.07 Biotripyrrin-b_RT2 8.320252 8.027143 8.002527 8.447944 8.067074 8.114342 8.133899 8.496383 Biotripyrrin-b_RT2 HMDB:HMDB03324 C 25H 27N 3O 6 465.2 1.61 0.18 Ombuin 3-neohesperidoside_RT1 8.862238 Ombuin 3-neohesperidoside_RT1 INCHIKEY:ZCAWIAMHFVOPCS-ZMAWZSSXSA-N C 29H 34O 16 638.2 6.51 0.34 Okaramine D_120149_RT2 6.293795 7.476804 6.794524 6.846183 6.622752 7.16623 7.034509 6.669085 5.363093 Okaramine D_120149_RT2 INCHIKEY:VIKRIYAAOWJXCT-OKGPMVHASA-N C 33H 34N 4O 6 582.2 8.64 0 NCGC00347692-02!5,6-dibenzoyloxy-7-methoxycarbonyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid_RT2 7.644775 7.645354 7.446284 NCGC00347692-02!5,6-dibenzoyloxy-7-methoxycarbonyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid_RT2 INCHIKEY:JQOQJRICPWKBGN-UHFFFAOYSA-N C 31H 32O 15 644.2 9.55 0.6 (9Me,4E,8E,10E-d19:3)sphingosine 6.049344 7.158681 6.978508 7.047281 8.026828 7.513432 6.466168 7.250928 6.508398 7.794514 7.934782 7.644239 7.176486 6.517675 5.828237 7.809564 7.83004 7.559116 7.438642 7.463946 (9Me,4E,8E,10E-d19:3)sphingosine INCHIKEY:YWSMQDAGCQEIIC-SNNCSWOYSA-N C 19H 35NO 2 309.3 1.46 0.01 CD 1790 8.53287 8.671271 8.544535 8.787664 8.759473 8.542255 7.75026 7.798553 8.359057 8.227569 7.128448 8.565013 8.683765 8.535191 8.164926 8.324572 7.404048 6.212572 CD 1790 HMDB:HMDB60809 C 25H 27N 7O 3 473.2 9.62 0 3,5-Dicaffeoyl-4-succinoylquinic acid_RT7 7.979925 3,5-Dicaffeoyl-4-succinoylquinic acid_RT7 HMDB:HMDB29903 C 29H 28O 15 616.1 12.56 0.34 Physalin H_RT1 8.452976 8.449263 8.223076 8.378982 7.96153 8.084252 6.271642 6.185113 6.007502 7.234178 7.684931 7.499458 8.208236 6.867229 7.850648 6.270886 7.606862 8.006566 7.090497 6.59983 6.077629 Physalin H_RT1 HMDB:HMDB34093 C 28H 31ClO 10 562.2 10.21 0 2-Acetamido-5-oxopentanoic acid_RT8 8.404683 8.611719 7.351312 7.258208 7.380228 8.225916 8.173923 8.029892 8.132085 7.990653 7.494144 2-Acetamido-5-oxopentanoic acid_RT8 INCHIKEY:BCPSFKBPHHBDAI-LURJTMIESA-N C 7H 11NO 4 173.1 9.43 0.57 Bromacil_RT2 8.196918 7.976468 8.207345 8.020764 8.420773 9.126616 8.893485 7.965831 8.558481 7.980042 8.113786 8.325347 8.004362 8.084298 8.540063 7.458655 7.96047 Bromacil_RT2 CASNO:314-40-9 C 9H 13BrN 2O 2 260 9.86 0.16 cis-Aconitic acid_RT5 8.601938 8.141418 8.179275 8.018171 8.106621 8.878881 8.809742 8.660771 8.365359 8.802336 8.529298 cis-Aconitic acid_RT5 CASNO:585-84-2 C 6H 6O 6 174 11.11 0.23 Kiwiionoside_RT1 6.750956 6.820351 7.674124 6.919897 6.66757 6.65633 5.720476 6.339977 6.176272 6.502741 5.079745 5.875015 5.768499 5.980064 Kiwiionoside_RT1 HMDB:HMDB38691 C 19H 34O 9 406.2 1.5 0 6-hydroxy caproaldehyde_RT2 9.396532 9.291025 9.511524 9.470455 9.278103 9.362368 9.439691 9.491072 9.593567 9.22155 9.338208 9.516066 9.321439 9.176826 9.428604 9.259181 9.313068 9.363824 9.298363 6-hydroxy caproaldehyde_RT2 INCHIKEY:FPFTWHJPEMPAGE-UHFFFAOYSA-N C 6H 12O 2 116.1 22.8 0.55 Cyprofuram 8.175802 8.082835 7.877225 7.891665 8.061119 8.186198 7.856066 7.433683 7.909211 7.442156 7.24696 7.484315 7.853014 8.152918 7.712864 8.047281 8.845846 8.542912 8.032034 8.211515 8.085487 8.100537 8.138802 7.801965 Cyprofuram CASNO:69581-33-5 C 14H 14ClNO 3 279.1 8.49 0 Maltulose_RT2 8.109685 7.124262 10.11193 10.51887 10.34558 10.46269 10.50193 7.914585 10.36348 10.1002 8.257513 10.217 8.19081 7.987913 Maltulose_RT2 INCHIKEY:PLAWHUTVTLGRHT-UHFFFAOYSA-N C 24H 44O 22 684.2 10.35 0.06 Niazirin 7.126869 7.595621 6.809105 7.430211 6.909853 7.475764 7.744477 7.838287 7.874986 7.630352 7.359826 7.581922 7.354309 6.997275 6.041353 6.429265 7.174233 7.320302 7.178307 6.697783 7.928926 7.732136 7.8357 Niazirin HMDB:HMDB32807 C 14H 17NO 5 279.1 10.15 0.02 366-70-1_RT1 8.662037 366-70-1_RT1 INCHIKEY:CPTBDICYNRMXFX-UHFFFAOYSA-N C 12H 19N 3O 221.2 0.48 0.34 16alpha,17beta-Estriol 17-(beta-D-glucuronide)_RT5 7.432506 8.43953 7.498542 7.753562 8.233459 9.088028 9.728456 9.682916 9.48101 8.21962 7.989446 8.461284 10.28413 8.708782 10.25753 9.91749 8.625364 9.091143 8.519985 16alpha,17beta-Estriol 17-(beta-D-glucuronide)_RT5 INCHIKEY:CZGFLAQOJPXVRV-FLVROIOLSA-M C 24H 31O 9 463.2 8.05 0 N-Methoxyspirobrassinol methyl ether_RT1 8.354765 8.475527 8.125791 8.183394 7.632173 8.144135 8.038785 8.03438 7.950814 N-Methoxyspirobrassinol methyl ether_RT1 HMDB:HMDB41059 C 13H 16N 2O 2S 2 296.1 12.03 0.13 Shikimate 3-phosphate 6.33828 6.40033 6.80901 6.314216 6.865527 7.028886 7.286444 5.931923 Shikimate 3-phosphate INCHIKEY:QYOJSKGCWNAKGW-PBXRRBTRSA-N C 7H 11O 8P 254 10.74 0.48 Benserazide_RT1 5.896774 7.252779 Benserazide_RT1 CASNO:322-35-0 C 10H 15N 3O 5 257.1 7.43 0.87 Sildenafil_RT2 7.477074 7.608902 7.703761 7.495702 7.712449 7.338745 6.412102 5.861484 6.381363 7.495097 7.281752 7.803248 6.932758 7.253205 7.489462 5.91299 6.112129 6.659038 Sildenafil_RT2 CASNO:139755-83-2 C 22H 30N 6O 4S 474.2 7.04 0 8-Hydroxygalangin 3-methyl ether 8-angelate_RT4 8.074128 8.222899 8.211681 8.660239 8.42592 8.419766 8.296969 8.239918 8.337522 8.347311 8.065225 8.979578 7.649885 8.171572 8.12473 8.218142 8.348515 8.170876 7.993736 7.778229 8.201416 8.198008 8.283378 8.333064 8-Hydroxygalangin 3-methyl ether 8-angelate_RT4 INCHIKEY:RRKFFDGUNSJFHI-WCIBSUBMSA-N C 21H 18O 7 382.1 10.61 0.1 Geranylacetone_RT4 7.927402 Geranylacetone_RT4 HMDB:HMDB31846 C 13H 22O 194.2 20.62 0.34 MLS000860013-01!5-(N,N-Dimethyl)amiloride hydrochloride 6.478933 8.086256 7.538236 7.78352 6.180302 6.70352 5.605891 6.977318 6.122194 7.004959 7.211124 MLS000860013-01!5-(N,N-Dimethyl)amiloride hydrochloride INCHIKEY:IIUPTHVVXMBJMQ-UHFFFAOYSA-N C 8H 13Cl 2N 7O 293.1 8.93 0 Maltulose_RT4 7.177202 7.76301 Maltulose_RT4 INCHIKEY:PLAWHUTVTLGRHT-UHFFFAOYSA-N C 24H 44O 22 684.2 11.23 0.44 methyl 15-hydroperoxy-9Z,12Z,16E-octadecatrienoate 7.928907 7.739343 7.614475 7.77301 7.760364 8.055589 6.280534 6.503517 6.368071 5.878519 6.77969 7.139799 6.91502 7.226506 7.471972 7.692172 5.953595 6.726112 5.600078 6.604189 5.954871 methyl 15-hydroperoxy-9Z,12Z,16E-octadecatrienoate INCHIKEY:GSDDTQBCPWWRBN-GWENILSLSA-N C 19H 32O 4 324.2 1.43 0 7,8,3',4'-Tetramethoxy-6'',6''-dimethylpyrano[2'',3'':5,6]flavone_RT3 8.042515 8.288144 8.12504 7.82929 7.965421 8.078835 7.871925 8.190338 7.357768 8.363828 8.087198 8.132615 8.210927 8.236394 8.289418 8.345179 8.346615 7.967346 8.2931 8.093629 8.389548 7,8,3',4'-Tetramethoxy-6'',6''-dimethylpyrano[2'',3'':5,6]flavone_RT3 INCHIKEY:XHVZTOPSHYLRFK-UHFFFAOYSA-N C 24H 24O 7 424.2 7.71 0.12 Dicumarol_RT2 6.391595 6.412515 8.322957 7.540714 6.248998 Dicumarol_RT2 CASNO:66-76-2 C 19H 12O 6 336.1 10.62 0.36 (R)-dihydrolipoamide_RT2 6.515113 7.108265 6.150185 7.196932 7.249238 6.225099 7.585169 5.565063 6.811105 7.334004 7.109611 5.621651 (R)-dihydrolipoamide_RT2 INCHIKEY:VLYUGYAKYZETRF-SSDOTTSWSA-N C 8H 17NOS 2 207.1 9.95 0.09 Terazosin HCl (Hytrin)_RT4 6.35938 6.611037 7.803261 7.494256 5.935054 Terazosin HCl (Hytrin)_RT4 INCHIKEY:NZMOFYDMGFQZLS-UHFFFAOYSA-N C 19H 30ClN 5O 6 459.2 11.12 0.59 Orbencarb_RT2 8.700227 8.599028 8.84379 8.367867 8.73987 8.873534 8.804534 8.883256 8.721794 8.525949 9.074595 8.407709 8.841772 9.037372 8.928412 9.144585 9.178151 9.338786 8.751018 9.004853 9.179125 9.018497 9.067582 9.17153 Orbencarb_RT2 CASNO:34622-58-7 C 12H 16ClNOS 257.1 8.48 0.02 PS(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 7.483016 7.134402 7.223405 7.819212 7.400231 7.533112 5.631816 6.93873 7.694424 5.918957 7.569362 6.773216 PS(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) INCHIKEY:GXWJRGLFYSTLKU-AQFYTDKMSA-N C 26H 42NO 9P 543.3 8.97 0 PI(19:0/22:1(11Z))_RT2 7.051598 7.225825 6.900353 7.178867 7.125448 6.786939 6.932415 7.692402 7.158436 6.8658 6.96681 7.242581 6.5409 6.101829 PI(19:0/22:1(11Z))_RT2 INCHIKEY:UAQQVTJOMUVVMR-CMZOEEIASA-N C 50H 95O 13P 934.7 2.54 0.16 Apigenin 7-glucuronide-4'-(6''-malonylglucoside) 8.243893 8.015769 7.688242 7.328217 8.189359 5.664775 7.895972 7.990696 7.83435 Apigenin 7-glucuronide-4'-(6''-malonylglucoside) INCHIKEY:KWPZKEPPMDOLFK-DULDZXOESA-N C 30H 30O 19 694.1 9.32 0.01 5,4'-Dihydroxy-6-C-prenylflavanone 4'-xylosyl-(1->2)-rhamnoside 7.605664 7.461535 7.418869 7.149924 7.239915 7.292965 7.341353 7.085467 7.303379 7.014916 7.494465 5,4'-Dihydroxy-6-C-prenylflavanone 4'-xylosyl-(1->2)-rhamnoside INCHIKEY:ZJJKXIQHONOIPV-ZPZDVOETSA-N C 31H 38O 12 602.2 7.43 0.17 Azidocillin_RT1 6.990782 5.585902 7.20472 5.856467 5.947133 5.195914 Azidocillin_RT1 HMDB:HMDB15685 C 16H 17N 5O 4S 375.1 8.22 0.44 Salicylic acid beta-D-glucoside_RT3 7.18083 7.059734 7.066185 6.57734 7.068923 5.739905 7.313127 7.57393 6.773338 7.092858 7.334311 6.981545 7.538693 6.991949 7.182638 6.752892 5.719188 7.153486 7.498938 7.146642 7.198461 7.050978 7.040682 Salicylic acid beta-D-glucoside_RT3 HMDB:HMDB41271 C 13H 16O 8 300.1 9.65 0.37 MLS001157934-01!(2S)-1-[2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]pyrrolidine-2-carboxylic acid_RT2 5.802348 6.905992 6.390793 5.712294 6.020729 6.992959 7.078494 5.947981 5.68731 7.240023 6.061946 6.551834 7.558115 7.154709 6.974405 7.424503 MLS001157934-01!(2S)-1-[2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]pyrrolidine-2-carboxylic acid_RT2 INCHIKEY:BYTYHIIQPJFZAU-ISRVBRPNSA-N C 23H 21NO 7 423.1 9.01 0.02 PS(P-20:0/20:5(5Z,8Z,11Z,14Z,17Z))_RT1 7.691656 7.090664 7.056407 7.436401 7.661004 5.408187 7.770845 7.737667 PS(P-20:0/20:5(5Z,8Z,11Z,14Z,17Z))_RT1 INCHIKEY:SWRKTDFSFZYBCZ-NXBILZHASA-N C 46H 80NO 9P 821.6 1.19 0.18 NCGC00160283-01!1-(8-Quinolinyl)-beta-carboline_RT3 7.244634 NCGC00160283-01!1-(8-Quinolinyl)-beta-carboline_RT3 INCHIKEY:JDCUZDZHEYRJMU-UHFFFAOYSA-N C 20H 13N 3 295.1 10.55 0.34 Clobenzorex_RT2 8.174644 7.815777 7.580907 7.116478 7.685846 7.889138 8.053541 7.766615 7.800566 7.70843 7.18418 7.819874 7.824443 8.148379 8.054109 7.723379 8.03102 7.534181 7.677947 7.960896 7.941188 7.935198 Clobenzorex_RT2 HMDB:HMDB41858 C 16H 18ClN 259.1 9.39 0.58 Luteolin 3'-methyl ether 7-glucuronide-4'-rhamnoside 6.837469 6.570254 8.026652 7.236825 7.079235 6.233632 4.696315 6.946073 7.228427 6.762736 6.294652 Luteolin 3'-methyl ether 7-glucuronide-4'-rhamnoside INCHIKEY:ZENWXUBCITVBTM-VGFILIKDSA-N C 28H 30O 16 622.2 9.7 0.07 Leu-Gln-Lys 7.69482 5.769125 6.671902 6.785335 7.225399 5.730646 6.663652 6.624923 7.67636 6.894104 7.45058 6.35285 6.23317 6.345837 6.115795 5.742228 6.876115 6.681291 6.097414 6.123475 Leu-Gln-Lys INCHIKEY:FQZPTCNSNPWHLJ-UHFFFAOYSA-N C 17H 33N 5O 5 387.2 1.44 0.13 Hydroxytyrosol 1-O-glucoside_RT2 8.528046 7.632912 8.471145 8.37169 8.656996 8.540646 5.627049 5.717302 7.413169 8.453354 7.38082 Hydroxytyrosol 1-O-glucoside_RT2 HMDB:HMDB41024 C 14H 20O 8 316.1 7.31 0 PC(4:0/4:0)_RT4 8.000504 7.841204 7.362528 7.351272 7.337176 7.991629 6.642582 7.646172 7.79689 5.807403 7.358181 PC(4:0/4:0)_RT4 INCHIKEY:QIJYAMAPPUXBSC-CQSZACIVSA-N C 16H 32NO 8P 397.2 13.64 0.04 3beta,7beta-Dihydroxychol-5-en-24-oic Acid_RT8 7.989498 3beta,7beta-Dihydroxychol-5-en-24-oic Acid_RT8 INCHIKEY:PXHCARRJGFGPAC-SZQOYVLDSA-N C 24H 38O 4 390.3 24.87 0.34 Trp-Glu 6.243089 6.347832 6.414193 6.488336 6.402209 6.965817 7.039752 7.502095 Trp-Glu INCHIKEY:PWIQCLSQVQBOQV-UHFFFAOYSA-N C 16H 19N 3O 5 333.1 8.65 0.13 Dihydrosinapic acid_RT8 8.062613 8.31671 Dihydrosinapic acid_RT8 HMDB:HMDB41727 C 11H 14O 5 226.1 13.61 0.01 Proguanil_RT2 7.637205 Proguanil_RT2 CASNO:500-92-5 C 11H 16ClN 5 253.1 23.89 0.85 (±)-Conen 5.052602 5.564293 6.667972 5.537096 7.895267 5.666206 6.511031 7.537605 7.194411 (±)-Conen HMDB:HMDB29614 C 13H 21O 2PS 2 304.1 10.68 0 R-2-Hydroxy-3-methylbutanoic acid 3-Methylbutanoyl_RT1 7.134871 6.455213 6.875717 6.950561 7.135072 7.166833 6.117003 5.604217 6.842758 6.706377 6.452757 6.460436 6.988019 7.440551 6.83899 6.67195 7.330749 7.013314 6.97481 6.616824 6.76015 7.007617 6.883647 6.650676 R-2-Hydroxy-3-methylbutanoic acid 3-Methylbutanoyl_RT1 HMDB:HMDB31510 C 10H 18O 4 202.1 1.43 0.03 PI(P-16:0/18:3(9Z,12Z,15Z))_RT2 8.887092 9.036938 8.843757 8.781348 8.802923 8.885819 PI(P-16:0/18:3(9Z,12Z,15Z))_RT2 INCHIKEY:IRVNRDWCTIUWPD-WIQXZTFFSA-N C 43H 77O 12P 816.5 1.42 0.02 (4E,8E,10E-d18:3)sphingosine_RT1 7.905694 7.838827 7.758082 7.94428 8.051151 8.167348 7.00436 7.053963 6.993202 7.471946 6.596529 7.337899 7.637752 7.254925 7.822599 7.893319 7.910676 7.549625 7.901396 6.582377 8.307307 (4E,8E,10E-d18:3)sphingosine_RT1 INCHIKEY:PZVYDNWEQXJZPQ-IYAOGOEGSA-N C 18H 33NO 2 295.3 1.49 0.11 Methyl-3-ethyl-butanoate_RT8 8.403244 8.026875 8.367814 8.348619 8.768052 8.777596 8.385385 8.503504 8.80161 8.441632 Methyl-3-ethyl-butanoate_RT8 INCHIKEY:LBUDVZDSWKZABS-UHFFFAOYSA-M C 7H 13O 2 129.1 15.04 0.01 (R)-Juziphine_RT3 8.036418 8.283209 7.996912 7.657737 8.136463 7.347381 7.14132 7.768182 5.514276 (R)-Juziphine_RT3 HMDB:HMDB38725 C 18H 21NO 3 299.2 8.41 0.01 27-Hydroxyisomangiferolic acid_RT2 6.555377 5.735122 6.572742 6.952983 6.432586 6.269481 6.886787 6.085865 6.61682 6.085012 6.390326 6.622666 6.885272 5.28379 5.658029 6.987582 6.577833 7.258914 5.590859 6.06856 27-Hydroxyisomangiferolic acid_RT2 HMDB:HMDB36064 C 30H 48O 4 472.4 1.43 0.41 Thiomorpholine 3-carboxylate_RT3 7.192042 7.584887 6.745504 5.655649 7.01488 6.952447 9.048901 9.026676 6.664638 6.876073 Thiomorpholine 3-carboxylate_RT3 HMDB:HMDB59611 C 5H 9NO 2S 147 9.19 0.17 R-4'-Hydroxywarfarin_RT1 8.099598 7.474199 7.857661 8.711162 9.446436 9.487088 9.519307 9.308176 8.890649 8.937146 8.869436 8.980358 8.842943 8.765758 9.449232 9.331793 9.286793 R-4'-Hydroxywarfarin_RT1 HMDB:HMDB13882 C 19H 16O 5 324.1 9.96 0.39 Ala-His_RT1 7.563748 7.492904 7.475351 7.517154 7.621335 7.679492 7.05993 7.157609 7.095688 7.371816 6.912625 6.756377 7.400773 7.88621 7.581037 7.710074 8.041384 8.085443 7.478432 7.73425 7.799461 7.547378 7.487352 7.303314 Ala-His_RT1 CASNO:3253-17-6 C 9H 14N 4O 3 226.1 9.76 0 N-(3S-hydroxy-butanoyl)-homoserine lactone_RT8 8.111795 8.29223 7.933591 8.247294 8.092203 8.861093 8.651323 8.832561 8.544387 11.00752 7.619729 8.328331 7.173776 7.734631 8.027712 8.294644 8.300482 8.598837 N-(3S-hydroxy-butanoyl)-homoserine lactone_RT8 INCHIKEY:FIXDIFPJOFIIEC-ZBHICJROSA-N C 8H 13NO 4 187.1 9.44 0.76 4-Hydroxyphthalide_RT2 7.558894 7.214064 4-Hydroxyphthalide_RT2 HMDB:HMDB32598 C 8H 6O 3 150 8.21 0.4 3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene_RT5 8.813347 3,5,7-Trimethyl-2E,4E,6E,8E-decatetraene_RT5 INCHIKEY:RRPFGKUHEMWGSW-RYNMLCPOSA-N C 13H 20 176.2 18.53 0.34 (E,E)-1-Chloro-3,11-tridecadiene-5,7,9-triyn-2-ol 7.703 6.508704 8.148324 5.058434 7.529329 7.848546 8.286846 8.295159 8.271558 7.756735 8.303816 8.611027 8.442864 7.580017 8.575529 8.158401 8.04198 8.578753 8.504299 8.072929 8.126918 (E,E)-1-Chloro-3,11-tridecadiene-5,7,9-triyn-2-ol HMDB:HMDB34007 C 13H 11ClO 218 9.3 0.05 Vitexin 7-O-sulfate_RT13 8.408574 8.463932 8.375332 8.8599 7.590183 8.29504 7.774366 Vitexin 7-O-sulfate_RT13 INCHIKEY:MXMSFDUOWABTRB-SZSUEBNWSA-N C 21H 20O 13S 512.1 11 0.03 Palmidin A_RT1 7.79265 7.399283 7.060687 7.680872 7.305695 7.22749 7.536943 7.537443 7.404187 7.699016 7.587622 7.618197 7.55073 7.901033 7.410467 7.747366 7.872773 7.903496 7.543992 7.656364 7.630574 7.425765 7.610294 7.551517 Palmidin A_RT1 HMDB:HMDB34038 C 30H 22O 8 510.1 7.7 0.24 NCGC00180546-03!_RT2 7.373458 7.503092 7.289966 7.050612 7.416918 7.40105 6.568649 7.690491 6.702425 7.13736 7.161879 7.21799 6.171418 6.341915 5.284238 NCGC00180546-03!_RT2 INCHIKEY:XUYAYNRYVXHNOQ-UHFFFAOYSA-N C 20H 19NO 6 369.1 10.38 0 S-2-Propenyl 1-propenesulfinothioate_RT4 7.791653 S-2-Propenyl 1-propenesulfinothioate_RT4 HMDB:HMDB32750 C 6H 10OS 2 162 10.09 0.34 3R,5S-Dimethyldodecanoic acid_RT9 7.370641 3R,5S-Dimethyldodecanoic acid_RT9 INCHIKEY:BJCDOTOCKDZJAQ-QWHCGFSZSA-N C 14H 28O 2 228.2 22.02 0.34 Isorhamnetin 3-[2''-(4'''-acetylrhamnosyl)-gentiobioside]_RT2 6.711231 6.432861 7.349063 6.504639 6.28854 6.351901 5.953224 5.070282 5.946931 Isorhamnetin 3-[2''-(4'''-acetylrhamnosyl)-gentiobioside]_RT2 INCHIKEY:VJEVXTUVNQQJJL-XGEDMZSWSA-N C 36H 44O 22 828.2 9.89 0 Prunetin 8-C-glucoside_RT4 7.953283 7.389289 7.31505 Prunetin 8-C-glucoside_RT4 INCHIKEY:FKERMUTWRDCMCE-SQCFGUMQSA-N C 22H 22O 10 446.1 10.26 0.5 Apigenin 5-rhamnosyl-(1->2)-(6''-acetylglucoside)_RT2 7.53764 7.515266 7.299907 8.818707 7.347878 6.989713 8.731433 7.267578 Apigenin 5-rhamnosyl-(1->2)-(6''-acetylglucoside)_RT2 INCHIKEY:XWKQNYZOJMXAQE-VRIZGNJWSA-N C 29H 32O 15 620.2 7.83 0.17 4,2'-Dihydroxy-3,4',6'-trimethoxychalcone_RT1 7.995135 7.872296 8.024053 7.83998 8.323412 8.16649 7.904562 8.096719 8.192303 8.288354 8.256674 7.201715 4,2'-Dihydroxy-3,4',6'-trimethoxychalcone_RT1 CASNO:1013916-01-2 C 18H 18O 6 330.1 8.74 0.02 (S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside_RT1 5.586601 5.040273 7.581338 6.2041 5.823102 (S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside_RT1 HMDB:HMDB29404 C 12H 18N 2O 9 334.1 7.49 0.69 LysoPE(0:0/14:1(9Z))_RT2 8.429585 8.364468 8.599051 8.372589 8.221181 8.419406 8.227002 8.010653 7.561862 7.924724 LysoPE(0:0/14:1(9Z))_RT2 HMDB:HMDB11471 C 19H 38NO 7P 423.2 7.28 0 Ser-Pro-Lys 7.139957 7.545732 7.204661 8.729615 5.32336 5.919086 5.590632 6.906384 6.807948 5.274497 7.346333 7.437811 7.217582 7.832954 7.521914 8.724519 Ser-Pro-Lys INCHIKEY:NMZXJDSKEGFDLJ-UHFFFAOYSA-N C 14H 26N 4O 5 330.2 7.61 0 Cluster of MLS002153486-01!_RT2 7.212292 6.465322 7.555667 7.570463 7.530852 7.541585 7.007807 6.882922 6.392886 6.238736 6.753333 7.353593 7.094804 7.523331 6.529074 7.183979 7.55571 6.30022 7.276528 7.057936 7.685629 7.234098 6.661025 Cluster of MLS002153486-01!_RT2 INCHIKEY:SWKDMSRRIBZZAY-UHFFFAOYSA-N C 17H 20ClN 3 301.1 9.74 0.04 MLS002153486-01!_RT2 7.127134 7.54425 7.55805 7.511729 7.495481 6.542488 7.278378 7.094804 7.427215 6.529074 6.574608 7.213103 6.30022 6.378229 6.196456 6.041113 MLS002153486-01!_RT2 INCHIKEY:SWKDMSRRIBZZAY-UHFFFAOYSA-N C 17H 20ClN 3 301.1 9.74 0 Oxymorphone_RT2 7.212292 6.465322 7.555667 7.570463 7.530852 7.541585 7.007807 6.882922 6.392886 6.238736 6.753333 7.353593 7.094804 7.523331 6.529074 7.183979 7.55571 6.30022 7.276528 7.057936 7.685629 7.234098 6.661025 Oxymorphone_RT2 CASNO:76-41-5 C 17H 19NO 4 301.1 9.73 0.04 Capecitabine (Xeloda)_RT6 8.673571 7.877293 8.579925 9.14031 9.135796 8.699439 9.018642 8.791887 Capecitabine (Xeloda)_RT6 INCHIKEY:GAGWJHPBXLXJQN-GMTLJSCSSA-N C 15H 22FN 3O 6 359.1 13.18 0.61 Chlophedianol_RT2 8.220613 7.353362 7.736103 7.858483 7.740438 8.237087 8.12738 8.354302 8.072814 8.243721 8.061542 7.53854 8.400636 7.630116 7.997185 7.872793 8.153773 8.304123 8.274098 8.055136 8.089552 Chlophedianol_RT2 CASNO:791-35-5 C 17H 20ClNO 289.1 8.67 0.48 6-methylprednisolone_RT1 7.608969 7.357367 7.374565 7.609207 7.425708 7.87896 6.004718 6.704297 5.931345 6.187773 7.117312 7.445383 5.694347 6-methylprednisolone_RT1 INCHIKEY:VHRSUDSXCMQTMA-UWKORSIYSA-N C 22H 30O 5 374.2 1.45 0 PS(14:1(9Z)/0:0)_RT2 7.421814 7.581016 7.676817 7.530725 7.641387 7.672987 6.818698 6.125285 7.453418 6.807972 6.897193 7.461248 5.970119 PS(14:1(9Z)/0:0)_RT2 INCHIKEY:NPKANCOBLRPFQN-WIJVFFIESA-N C 20H 38NO 9P 467.2 9.33 0 9Z,11E,13-Tetradecatrienal_RT5 8.784161 9Z,11E,13-Tetradecatrienal_RT5 INCHIKEY:JABQZEDFZXKPOY-ICWBMWKASA-N C 14H 22O 206.2 14.98 0.34 MLS002153145-01!WAY-100635 maleate salt 7.504619 7.452327 6.875327 7.32677 7.280126 7.435049 7.12281 7.327813 7.782877 7.202199 6.822573 6.349058 MLS002153145-01!WAY-100635 maleate salt INCHIKEY:XIGAHNVCEFUYOV-BTJKTKAUSA-L C 29H 36N 4O 6 536.3 9.29 0 Simulanoquinoline_RT2 7.181815 7.335489 7.304872 7.43111 7.327363 6.912416 7.091319 7.311597 6.558189 6.14854 7.132256 7.520779 7.692604 Simulanoquinoline_RT2 HMDB:HMDB40379 C 37H 34N 2O 7 618.2 10.01 0 (+)-7-epi-Syringaresinol 4'-glucoside 6.477936 7.180977 6.44552 6.89479 6.977863 7.934456 7.726298 6.882056 7.361034 8.284886 8.213758 7.146423 6.36922 7.138661 7.890025 7.15014 6.850269 8.032101 7.297934 7.048119 8.44257 8.425396 8.202021 (+)-7-epi-Syringaresinol 4'-glucoside HMDB:HMDB38261 C 28H 36O 13 580.2 8.61 0 gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine_RT1 8.02686 8.021539 7.400857 7.984291 7.448644 7.280724 7.560842 7.746449 7.56001 6.911366 gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine_RT1 HMDB:HMDB40515 C 11H 15N 3O 7 301.1 8.21 0.02 Ala-Pro_RT2 8.290773 Ala-Pro_RT2 CASNO:13485-59-1 C 8H 14N 2O 3 186.1 9.07 0.34 4-(2-Furanyl)-3-buten-2-one_RT1 7.617095 7.634093 7.775105 7.368433 7.51485 7.823805 7.459585 7.869454 7.880247 7.871499 7.606113 7.854542 7.490992 7.596982 7.644504 7.705558 7.56826 7.81988 7.828601 9.307537 7.553654 8.009659 7.522823 7.994114 4-(2-Furanyl)-3-buten-2-one_RT1 HMDB:HMDB33128 C 8H 8O 2 136.1 1.44 0.78 Aloinoside B_RT2 6.85315 5.071441 7.796531 7.418196 6.837524 6.749249 6.66902 7.378799 7.428959 7.016134 5.890828 7.103735 7.736392 5.67247 5.58418 6.134992 Aloinoside B_RT2 HMDB:HMDB35784 C 27H 32O 13 564.2 8.95 0.12 Neoisoliquiritin_RT1 8.910972 8.683995 8.710701 8.6523 8.870752 8.937036 8.261225 8.196472 8.364073 8.243631 9.186006 8.473808 8.77621 9.089531 8.931086 8.839346 8.789935 8.872535 8.446464 8.39172 9.006173 8.747033 8.729814 8.787436 Neoisoliquiritin_RT1 HMDB:HMDB37317 C 21H 22O 9 418.1 9.72 0.07 Cyanidin 3-sambubioside_RT1 7.427719 7.774508 6.497449 7.026118 8.522909 Cyanidin 3-sambubioside_RT1 HMDB:HMDB37976 C 26H 29O 15 581.2 7.65 0.01 Kaempferol 3-(3''-sulfatoglucoside)_RT2 7.376931 7.957614 8.538498 8.807307 7.965245 Kaempferol 3-(3''-sulfatoglucoside)_RT2 INCHIKEY:OSLUOTYHBWLMHD-LQGJBJRRSA-N C 21H 20O 14S 528.1 9.18 0.04 8-C-Ascorbylepigallocatechin 3-gallate_RT2 7.956427 8.391322 8.51212 8.609948 8.03904 8.502512 8.095053 6.072158 8-C-Ascorbylepigallocatechin 3-gallate_RT2 HMDB:HMDB39208 C 28H 24O 17 632.1 8.78 0.02 1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene_RT1 7.57549 7.566483 7.492232 7.403481 7.191143 7.347142 5.504603 5.967536 7.103145 6.93446 7.223742 6.901271 6.901308 7.315501 5.756855 6.048355 1,2,3,4,Tetrahydro-1,5,7-trimethylnapthalene_RT1 HMDB:HMDB59696 C 13H 18 174.1 1.43 0 2-Amino-5,6-dichloro-3,4,-dihydroquinazoline 5.305084 7.292076 5.653135 7.403047 7.557861 2-Amino-5,6-dichloro-3,4,-dihydroquinazoline HMDB:HMDB60712 C 8H 7Cl 2N 3 215 13.49 0.61 1-Tridecanoyl-sn-glycero-3-phosphoserine_RT2 6.195105 5.778588 5.390675 5.661527 7.470546 8.186595 5.679102 6.981791 1-Tridecanoyl-sn-glycero-3-phosphoserine_RT2 CASNO:1246341-65-0 C 19H 38NO 9P 455.2 2.62 0.03 (3xi,6xi)-Cyclo(alanylvalyl)_RT1 7.977512 7.957423 8.27301 7.924505 8.510069 8.484402 8.141321 8.46217 7.870798 8.95188 8.816664 8.052464 8.377439 8.944123 8.434656 8.670347 (3xi,6xi)-Cyclo(alanylvalyl)_RT1 HMDB:HMDB33926 C 8H 14N 2O 2 170.1 1.62 0.02 PS(P-20:0/21:0) 8.637718 PS(P-20:0/21:0) INCHIKEY:YFGQGGHUTZWZTK-XINCJXNQSA-N C 47H 92NO 9P 845.7 0.64 0.34 N-(2,6-Diethylphenyl)-2-((6-((4-nitro)benzylidene)amino)-1,3-benzothiazol-2-yl)thio)acetamide 5.869846 6.707334 7.114168 7.586852 7.820162 7.710247 5.68233 5.560951 6.989027 7.032101 7.386985 7.512112 7.434759 N-(2,6-Diethylphenyl)-2-((6-((4-nitro)benzylidene)amino)-1,3-benzothiazol-2-yl)thio)acetamide CASNO:298218-72-1 C 26H 24N 4O 3S 2 504.1 7.21 0.01 1,8-Octanedithiol_RT9 8.043287 8.074463 8.082815 7.9146 7.917089 7.933704 8.061856 8.194968 8.120786 8.172313 7.85311 7.974727 7.933075 7.946058 8.294508 8.264366 8.033731 8.062333 8.12078 8.154037 8.01178 8.103286 1,8-Octanedithiol_RT9 HMDB:HMDB40348 C 8H 18S 2 178.1 13.16 0.06 PE(6:0/6:0)_RT3 8.880926 8.829181 8.605976 8.707303 8.505146 8.738789 5.710771 6.766217 7.973084 7.913528 7.927702 7.56279 PE(6:0/6:0)_RT3 INCHIKEY:PELYUHWUVHDSSU-OAHLLOKOSA-N C 17H 34NO 8P 411.2 7.31 0 17-Beta-Estradiol-3,17-beta-sulfate_RT3 8.145849 7.754747 17-Beta-Estradiol-3,17-beta-sulfate_RT3 HMDB:HMDB41620 C 18H 24O 8S 2 432.1 21.13 0.54 Tyramine-O-sulfate 7.068305 9.162115 Tyramine-O-sulfate HMDB:HMDB06409 C 8H 11NO 4S 217 9.92 0.36 D-Chicoric acid_RT1 7.759367 7.36573 D-Chicoric acid_RT1 HMDB:HMDB33938 C 22H 18O 12 474.1 8.65 0.4 DG 42:11 8.03965 8.194434 7.684359 7.720596 7.399299 7.384221 7.608031 7.83362 8.068233 7.323764 7.467471 5.687304 7.321729 7.248849 7.307165 7.586164 7.086784 6.792041 8.39967 7.960994 7.046037 6.50034 DG 42:11 INCHIKEY:POCRPDLIZZXPRK-BVMBDLFZNA-N C 45H 66O 5 686.5 0.87 0 MLS000860031-01!BMY 7378 dihydrochloride_RT2 5.484072 5.361223 5.267266 5.19181 8.246937 5.375731 5.957131 MLS000860031-01!BMY 7378 dihydrochloride_RT2 INCHIKEY:JKGOYMAYLBLTFW-UHFFFAOYSA-N C 22H 32ClN 3O 3 421.2 8.69 0.61 5-ethyl-5-methyl-2,4-oxazolidinedione_RT2 7.383177 7.644494 7.587719 7.294651 7.740479 7.781404 7.272098 7.667233 7.868276 7.695314 8.084657 7.884009 8.142705 8.436546 8.356881 8.348481 8.63204 8.398762 5-ethyl-5-methyl-2,4-oxazolidinedione_RT2 HMDB:HMDB61082 C 6H 9NO 3 143.1 8.08 0.02 Thionine_RT1 7.510545 7.736744 7.716205 7.919564 8.217103 7.248512 7.541348 7.810827 7.775169 Thionine_RT1 CASNO:78338-22-4 C 12H 10N 3S 228.1 7.84 0.03 4-Trifluoromethylphenol_RT2 8.873833 6.981905 6.329418 9.027587 5.404322 7.764328 7.78903 7.216691 6.647355 7.913238 9.370239 6.085262 7.618767 7.765411 7.669138 5.412632 7.072502 4-Trifluoromethylphenol_RT2 INCHIKEY:BAYGVMXZJBFEMB-UHFFFAOYSA-N C 7H 5F 3O 162 9.26 0.13 N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide_RT2 9.410171 7.48311 7.30268 8.876331 9.106178 7.352082 7.323445 6.840476 7.675176 7.647312 9.05899 8.938459 7.39118 9.124407 6.616273 N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide_RT2 HMDB:HMDB32226 C 21H 25NO 5 371.2 9.06 0.37 Licoflavanone_RT3 8.461226 6.148691 Licoflavanone_RT3 INCHIKEY:CGKWSLSAYABZTL-UHFFFAOYSA-N C 20H 20O 5 340.1 8.14 0.36 N-(1-Deoxy-1-fructosyl)tyrosine_RT1 6.527698 6.461676 6.38672 7.152606 6.841997 8.459297 6.198042 7.041043 6.374764 6.346403 6.730498 5.571865 6.034822 6.770651 8.403767 6.89905 6.890752 N-(1-Deoxy-1-fructosyl)tyrosine_RT1 HMDB:HMDB37845 C 15H 21NO 8 343.1 6.77 1 Cer 46:6_RT2 7.796148 Cer 46:6_RT2 INCHIKEY:HOSUUWZWKPQDJV-LIBHRLSJNA-N C 46H 81NO 3 695.6 15.46 0.34 3-Methyl-1,2,4-trithiane_RT3 5.418708 5.59593 6.502288 5.390636 7.104913 3-Methyl-1,2,4-trithiane_RT3 INCHIKEY:UXPUEXDAOSQIQS-UHFFFAOYSA-N C 4H 8S 3 152 13.16 0.43 Vandetanib (Zactima)_RT1 5.62996 6.873637 6.897758 7.386703 7.250784 5.070045 5.085317 5.672876 5.548126 Vandetanib (Zactima)_RT1 INCHIKEY:UHTHHESEBZOYNR-UHFFFAOYSA-N C 22H 24BrFN 4O 2 474.1 7.17 0 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin_RT5 8.470515 8.22184 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin_RT5 HMDB:HMDB39773 C 29H 44O 11 568.3 12.68 0.01 Acetaminophen glucuronide_RT2 8.326669 7.971611 7.871521 8.193543 Acetaminophen glucuronide_RT2 HMDB:HMDB10316 C 14H 17NO 8 327.1 10.55 0.23 Hydroxymethylbilane 7.833978 7.421279 7.636614 8.044673 7.648439 7.931299 5.970988 7.449221 6.850804 7.045489 7.116018 7.204453 Hydroxymethylbilane HMDB:HMDB01137 C 40H 46N 4O 17 854.3 10.49 0 4-Methoxybenzyl O-(2-sulfoglucoside)_RT13 8.135537 7.625184 4-Methoxybenzyl O-(2-sulfoglucoside)_RT13 HMDB:HMDB34754 C 14H 20O 10S 380.1 18.65 0.03 PG(18:1(9Z)/0:0)_RT2 7.027054 PG(18:1(9Z)/0:0)_RT2 INCHIKEY:FQQQKGAFQIIGLQ-SNZQZGEVSA-N C 24H 47O 9P 510.3 1.9 0.34 Methyl (Z)-5-(5-methyl-2-thienyl)-2-penten-4-ynoate_RT1 7.308485 6.927156 Methyl (Z)-5-(5-methyl-2-thienyl)-2-penten-4-ynoate_RT1 HMDB:HMDB33995 C 11H 10O 2S 206 6.33 0.02 Phenylethyl primeveroside_RT1 7.054841 7.104064 7.392135 7.339209 7.381779 7.461134 7.013666 6.286433 7.186922 7.343287 7.284755 6.370274 6.502164 7.099387 7.461694 6.818638 5.927506 6.600645 Phenylethyl primeveroside_RT1 HMDB:HMDB41274 C 19H 28O 10 416.2 1.45 0 Molludistin 2''-O-rhamnoside_RT2 7.278229 7.2079 Molludistin 2''-O-rhamnoside_RT2 INCHIKEY:JNFIIHAPWGTZJC-FCMAKROTSA-N C 27H 30O 13 562.2 10.64 0.64 Gentiobiosyl 2-methyl-6-oxo-2E,4E-heptadienoate_RT4 8.318759 8.355062 8.115144 7.870247 7.079735 7.776202 8.052793 8.150935 7.891323 8.02001 Gentiobiosyl 2-methyl-6-oxo-2E,4E-heptadienoate_RT4 HMDB:HMDB32134 C 20H 30O 13 478.2 8.21 0.41 NCGC00180160-02!2-(3,4-dimethoxyphenoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol_RT1 5.162638 8.229443 8.063032 7.734823 7.547664 8.212247 5.751052 5.888289 5.526504 7.560876 7.651917 7.86846 7.905339 8.287422 8.331784 NCGC00180160-02!2-(3,4-dimethoxyphenoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol_RT1 INCHIKEY:BUKNGVJDVSRYIT-UHFFFAOYSA-N C 19H 28O 12 448.2 1.6 0 DGTS 40:8_RT2 7.515076 7.478725 8.095041 8.569423 DGTS 40:8_RT2 INCHIKEY:MSQDVLHJTQARFE-AHFUBJAYSA-N C 50H 81NO 7 807.6 15.61 0.02 4,4''-bis(N-feruloyl)serotonin_RT2 7.848213 7.844235 6.693818 7.629806 7.056271 7.061808 7.83251 7.266775 6.995145 6.374943 4,4''-bis(N-feruloyl)serotonin_RT2 HMDB:HMDB41433 C 40H 38N 4O 8 702.3 10.56 0.79 L-Homocystine 7.544041 7.900804 7.402601 8.14496 7.939471 8.163927 7.556687 6.964886 7.112067 7.368556 7.270608 7.115783 7.820975 7.2669 7.452167 8.617872 7.913198 8.559107 7.326849 7.230059 7.548068 7.473475 7.03108 7.087593 L-Homocystine CASNO:626-72-2 C 8H 16N 2O 4S 2 268.1 9.63 0.05 1'-Acetoxyeugenol acetate_RT5 8.762266 8.181244 7.94512 7.788292 7.852981 7.750381 7.906061 1'-Acetoxyeugenol acetate_RT5 HMDB:HMDB36544 C 14H 16O 5 264.1 11.94 0.05 1-Pyrroline-5-carboxylic acid_RT4 7.616102 7.556984 7.792797 7.971378 7.093174 7.619668 7.35252 7.2549 7.350436 5.878662 6.972505 6.937404 8.151218 8.037968 8.078362 6.726252 7.142463 7.250782 7.209005 7.455209 7.359697 6.484542 6.548713 1-Pyrroline-5-carboxylic acid_RT4 HMDB:HMDB01301 C 5H 7NO 2 113 10.28 0 Ketotifen-N-glucuronide 7.622795 7.251121 7.55126 7.590591 5.994155 6.395345 6.419676 8.168015 7.712809 7.635332 7.365872 5.598181 Ketotifen-N-glucuronide HMDB:HMDB60596 C 25H 27NO 7S 485.2 9.1 0 (1R,4R)-Dihydrocarvone_RT1 8.341889 8.39217 8.61287 8.589164 8.752481 8.997865 8.488131 8.561672 8.510036 8.811139 9.028871 8.564741 (1R,4R)-Dihydrocarvone_RT1 INCHIKEY:AZOCECCLWFDTAP-RKDXNWHRSA-N C 10H 16O 152.1 1.44 0.91 Cyclotetrasiloxane, octamethyl-_RT4 6.339275 7.55211 Cyclotetrasiloxane, octamethyl-_RT4 CASNO:556-67-2 C 8H 24O 4Si 4 296.1 23.38 0.37 9,12,13,TriHODE_RT4 7.280451 6.995856 7.268074 7.28251 7.10012 7.356526 6.091388 7.051099 6.413189 6.686213 6.774963 7.483562 7.95895 7.385797 7.973958 7.941346 6.372374 6.380278 6.635814 6.332788 6.83139 6.374691 9,12,13,TriHODE_RT4 INCHIKEY:MKYUCBXUUSZMQB-NMABCHCUSA-N C 18H 32O 5 328.2 7.13 0.37 Calomelanol D_RT4 7.943288 7.760585 7.988502 8.273361 8.332669 7.93812 7.640557 7.066233 7.066011 6.179419 6.402064 8.143199 8.65696 7.542873 7.563952 7.243064 7.089622 7.326349 5.477663 Calomelanol D_RT4 INCHIKEY:GQAGUHWGUCXTSY-UHFFFAOYSA-N C 24H 16O 7 416.1 7.29 0.01 Citbismine F_RT1 5.6152 5.996957 7.371873 6.586497 7.104858 8.023345 7.740589 5.851872 6.741808 6.959953 5.86538 7.064218 7.494259 7.642134 Citbismine F_RT1 HMDB:HMDB34473 C 36H 34N 2O 10 654.2 8.63 0 MLS001140389-01!1-[2-(4-butyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]piperidine-4-carboxamide_RT4 7.942487 MLS001140389-01!1-[2-(4-butyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]piperidine-4-carboxamide_RT4 INCHIKEY:XDHMIOKEPFUOJT-UHFFFAOYSA-N C 22H 28N 2O 5 400.2 16.12 0.34 6'''-(3-Hydroxy-3-methylglutaroyl)isoviolanthin_RT2 8.548738 8.605329 8.476211 8.150151 8.473515 8.510243 7.727275 7.715198 8.434005 7.690451 7.969283 5.943251 8.516435 8.031661 8.252272 8.229167 8.434187 7.966903 8.485324 7.627772 7.300983 7.422868 7.479964 6'''-(3-Hydroxy-3-methylglutaroyl)isoviolanthin_RT2 INCHIKEY:HJERPRJJPPOOLZ-UKRWHDPRSA-N C 33H 38O 18 722.2 10.22 0.23 Citbrasine_RT2 7.612786 7.465308 7.350679 7.449769 7.621063 7.568926 5.924638 5.792065 7.087903 8.097412 7.566449 7.83393 7.973968 8.154112 7.514003 5.694035 6.269309 Citbrasine_RT2 HMDB:HMDB37797 C 17H 17NO 6 331.1 9.91 0 Spinatoside 5.986305 5.414687 5.752119 7.48882 8.187518 7.1514 6.590093 8.14387 6.424082 5.595532 6.732283 6.672401 8.504423 7.892106 6.905022 6.470336 Spinatoside HMDB:HMDB37457 C 23H 22O 14 522.1 9.18 0.03 Isoorientin 7-O-sulfate_RT4 8.720426 Isoorientin 7-O-sulfate_RT4 INCHIKEY:RLTXSQQJZFIITR-AKCZXNEISA-N C 21H 20O 14S 528.1 10.59 0.34 4,7-Didehydroneophysalin B_RT2 5.88616 7.491291 7.663925 7.621119 7.560849 6.867773 6.388628 7.437518 7.431447 5.915452 6.871108 6.7294 8.252788 8.375843 8.512084 6.478564 6.525369 6.330748 4,7-Didehydroneophysalin B_RT2 HMDB:HMDB39695 C 28H 28O 9 508.2 7.24 0.01 Spermic acid 2_RT1 7.84954 7.91855 7.333256 7.94782 8.029526 6.931449 6.151123 6.844475 6.406291 6.208141 6.249214 6.425322 6.606268 5.531738 6.823449 7.101153 7.387917 6.503984 6.367279 7.114617 6.752965 6.609148 7.050332 Spermic acid 2_RT1 HMDB:HMDB13075 C 10H 20N 2O 4 232.1 1.47 0.12 PS(19:0/0:0) 5.589411 6.544881 8.088799 7.710612 5.204674 8.160356 7.53929 5.854505 6.967935 PS(19:0/0:0) INCHIKEY:QZTQWDNDCFZUCX-PKTZIBPZSA-N C 25H 50NO 9P 539.3 8.11 0.2 3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine_RT2 6.754533 8.061102 6.632221 6.561567 3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine_RT2 HMDB:HMDB60752 C 16H 21N 5O 10 443.1 10.61 0.39 Disperse Blue 1_RT3 7.362342 5.695322 5.764925 6.689312 6.824962 Disperse Blue 1_RT3 CASNO:2475-45-8 C 14H 12N 4O 2 268.1 7.2 0.61 Thr-Phe-Arg_RT2 7.665349 8.052637 5.904578 8.339275 5.584711 Thr-Phe-Arg_RT2 INCHIKEY:WRQLCVIALDUQEQ-UHFFFAOYSA-N C 19H 30N 6O 5 422.2 9.65 0.75 Kaempferol 3-rhamnosyl-(1->2)(6''-acetylgalactoside)-7-rhamnoside_RT1 7.255797 7.908665 7.646056 8.61956 5.588969 5.993933 5.584055 Kaempferol 3-rhamnosyl-(1->2)(6''-acetylgalactoside)-7-rhamnoside_RT1 INCHIKEY:PWWMGQJEFDUFKG-ZTWLNUFESA-N C 35H 42O 20 782.2 10.42 0.67 NCGC00380565-01!2-(3,4-dihydroxyphenyl)ethyl (5Z)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate 7.099093 7.568524 6.968581 7.314547 6.91832 6.455521 NCGC00380565-01!2-(3,4-dihydroxyphenyl)ethyl (5Z)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate INCHIKEY:WRSGLSMQZLBGNH-HNCVJSPVSA-N C 41H 44O 17 808.3 10.04 0 MLS002154097-01!Fursultiamine Hydrochloride2105-43-3_RT3 6.864986 6.735832 8.605439 6.965352 7.496169 7.134172 5.485548 8.369521 6.011083 8.907648 7.543157 8.457609 8.689738 7.566018 8.645075 7.162395 7.15765 8.393833 MLS002154097-01!Fursultiamine Hydrochloride2105-43-3_RT3 INCHIKEY:OPGOLNDOMSBSCW-CLNHMMGSSA-N C 17H 27ClN 4O 3S 2 434.1 9.96 0.25 Musabalbisiane C 7.193026 Musabalbisiane C HMDB:HMDB38682 C 28H 40O 12 568.3 7.68 0.34 5,6-Dihydroxyprostaglandin F1a 5.036605 7.269387 6.667614 7.033769 7.342614 7.190021 9.482422 5.353803 6.466513 6.356883 5.753434 6.171425 5.939802 7.217784 7.018894 7.135678 10.095 7.575742 8.271544 5,6-Dihydroxyprostaglandin F1a HMDB:HMDB12109 C 20H 36O 7 388.2 9.07 0 dTDP-D-glucose 7.058146 6.740614 7.932263 6.964019 6.898833 7.23102 5.13676 6.829298 6.973283 7.073413 5.831659 dTDP-D-glucose HMDB:HMDB01328 C 16H 26N 2O 16P 2 564.1 10.63 0 2',2'-Difluorodeoxyuridine 7.603168 7.665284 7.678675 7.515696 7.587863 6.386581 5.319242 7.500935 7.40901 7.616822 7.482636 7.11408 6.90918 2',2'-Difluorodeoxyuridine HMDB:HMDB60727 C 9H 10F 2N 2O 5 264.1 11.86 0 Saccharin_RT5 8.224799 8.104767 Saccharin_RT5 HMDB:HMDB29723 C 7H 5NO 3S 183 21.8 0.42 Petasinoside_RT1 7.22028 7.243793 7.303267 7.490887 7.331425 7.663326 7.234203 7.791216 Petasinoside_RT1 HMDB:HMDB30317 C 28H 37NO 9 531.2 7.58 0.14 Cotinine methonium ion_RT1 8.401846 8.465912 8.470758 8.487164 8.394609 8.452599 8.39923 8.355438 8.822652 8.472994 8.359052 8.330936 8.445253 8.363621 8.309435 8.552604 8.520898 8.466632 8.487766 8.458602 8.71111 8.811293 8.73927 Cotinine methonium ion_RT1 HMDB:HMDB01365 C 11H 15N 2O 191.1 1.67 0.02 4-Methoxybenzyl O-(2-sulfoglucoside)_RT6 7.63676 5.738834 6.04079 6.034712 7.432991 4.804567 6.201983 5.894571 7.732379 4-Methoxybenzyl O-(2-sulfoglucoside)_RT6 HMDB:HMDB34754 C 14H 20O 10S 380.1 12.68 0.65 Tamsulosin_RT2 5.604311 5.289985 7.324214 5.861395 6.095136 6.853276 7.302669 5.863657 5.831796 6.064527 7.924196 5.832403 7.210381 6.627215 Tamsulosin_RT2 HMDB:HMDB14844 C 20H 28N 2O 5S 408.2 9.73 0.3 Aspartylglycosamine_RT3 6.702294 6.255626 6.158633 6.046987 6.081033 6.975619 6.117607 6.83266 6.037191 6.530398 7.319725 7.584314 5.394493 6.244907 Aspartylglycosamine_RT3 HMDB:HMDB00489 C 12H 21N 3O 8 335.1 10.05 0.01 Furylacetone 7.079826 Furylacetone INCHIKEY:IQOJTGSBENZIOL-UHFFFAOYSA-N C 7H 8O 2 124.1 7.44 0.34 Isoeugenol phenylacetate_RT2 7.53686 7.74837 7.846992 7.687316 7.817644 7.95269 7.488801 7.047361 7.670311 6.808565 5.70445 6.840544 Isoeugenol phenylacetate_RT2 HMDB:HMDB37278 C 18H 18O 3 282.1 8.43 0 Ethylmalonic acid_RT8 8.651441 8.495893 8.674176 8.603134 8.56679 7.487654 8.127041 8.505167 8.026955 8.57387 8.35404 8.37174 8.255614 Ethylmalonic acid_RT8 CASNO:601-75-2 C 5H 8O 4 132 9.7 0 Lunularin_RT3 7.733467 8.763269 6.664045 8.38616 8.818173 8.856395 9.010915 8.767009 8.757902 6.89308 8.764113 8.041272 8.531645 7.108195 8.766561 8.874334 8.559402 9.127735 8.433096 8.606934 6.99479 8.866814 8.531463 8.944145 Lunularin_RT3 INCHIKEY:ILEYXPCRQKRNIJ-UHFFFAOYSA-N C 14H 14O 2 214.1 9.34 0.36 3'-(2''-Galloylglucosyl)-phloroacetophenone_RT2 7.239173 7.573307 6.642241 5.199012 6.259826 6.623646 6.585433 7.829146 5.93842 6.212802 3'-(2''-Galloylglucosyl)-phloroacetophenone_RT2 HMDB:HMDB40622 C 21H 22O 13 482.1 8.22 0.01 4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate)_RT4 5.832079 5.795683 7.097133 7.071252 6.741501 7.417676 5.477107 6.084756 6.659831 7.695161 7.5379 7.076168 7.152135 7.453262 7.694763 4'-Methyl-(-)-epigallocatechin 3-(4-methyl-gallate)_RT4 HMDB:HMDB41668 C 24H 22O 11 486.1 8.43 0 Fluoroethylflumazenil_RT2 7.987691 7.712031 7.735299 7.859763 7.798022 7.82501 7.660653 7.527231 7.535068 7.748057 7.541397 7.613386 7.669091 7.780117 7.680467 7.723611 7.801575 7.820661 7.128879 6.66252 Fluoroethylflumazenil_RT2 CASNO:349459-43-4 C 16H 15F 2N 3O 3 335.1 9.2 0.23 2-Dechloroethylifosfamide 7.335469 8.076082 8.027367 7.127527 7.781529 7.979924 7.450571 7.136921 7.190125 7.860446 7.460978 7.901903 6.991333 7.431905 6.407753 2-Dechloroethylifosfamide HMDB:HMDB13859 C 5H 12ClN 2O 2P 198 8.99 0 PG(18:1(9Z)/0:0)_RT4 6.554027 6.359827 5.592454 7.282023 7.621146 6.437018 6.51807 7.504937 6.950816 6.903135 PG(18:1(9Z)/0:0)_RT4 INCHIKEY:FQQQKGAFQIIGLQ-SNZQZGEVSA-N C 24H 47O 9P 510.3 7.76 0.12 5,6-Dihydro-5-fluorouracil 5.264022 6.286332 6.5317 6.592241 6.520447 6.892078 7.126406 7.574742 7.781124 7.801191 8.055401 7.608636 6.567058 7.243659 7.063983 7.275926 7.549963 7.340379 7.418416 7.779696 7.384812 7.83914 7.663719 7.507415 5,6-Dihydro-5-fluorouracil HMDB:HMDB60402 C 4H 5FN 2O 2 132 10.16 0 PC(19:3(10Z,13Z,16Z)/0:0)_RT3 6.696255 6.917138 5.415749 7.757514 6.928634 PC(19:3(10Z,13Z,16Z)/0:0)_RT3 INCHIKEY:YWILQZMMAROEQS-MQIAJVHNSA-N C 27H 50NO 7P 531.3 2.53 0.36 Ptelatoside B 6.007234 7.402167 6.100192 Ptelatoside B HMDB:HMDB34447 C 20H 28O 10 428.2 9.29 0.1 Phosphonic acid, (2-chloroethyl)-_RT2 7.783772 7.693063 8.667702 7.713761 8.856978 8.163806 7.981376 8.910068 8.613303 8.980522 Phosphonic acid, (2-chloroethyl)-_RT2 CASNO:16672-87-0 C 2H 6ClO 3P 144 2.68 0.27 .beta-Estradiol 3,17-disulfate_RT4 7.999398 7.54855 7.826606 .beta-Estradiol 3,17-disulfate_RT4 CASNO:3233-70-3 C 18H 24O 8S 2 432.1 21.8 0.61 MLS001158022-01!1-[2-(4-butyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-4-phenylpiperidine-4-carboxylic acid_RT1 6.760548 6.780049 7.063415 6.331073 7.000178 7.209338 7.544363 7.615325 7.718109 7.094645 7.106858 6.818088 6.528702 6.231098 6.055839 7.9471 7.625888 7.232618 7.947523 MLS001158022-01!1-[2-(4-butyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-4-phenylpiperidine-4-carboxylic acid_RT1 INCHIKEY:YSYIHPDPLHTIRM-UHFFFAOYSA-N C 28H 31NO 6 477.2 8.41 0.07 N-oleoyl threonine_RT1 8.158262 7.894618 7.764698 8.099466 7.469572 8.001033 5.744907 8.006093 6.505345 7.723534 7.63776 8.490774 7.94887 5.483944 7.801791 N-oleoyl threonine_RT1 INCHIKEY:NEMXEZCVUJCXDQ-PCXBEVNGSA-N C 22H 41NO 4 383.3 1.67 0.01 Cefpirome_RT2 6.145664 6.932164 6.979623 5.524607 5.700827 6.728912 7.215496 7.693063 Cefpirome_RT2 HMDB:HMDB41852 C 22H 22N 6O 5S 2 514.1 9.74 0.56 Flavoxate_RT1 8.866826 8.986308 8.931599 8.978749 8.904516 Flavoxate_RT1 HMDB:HMDB15279 C 24H 25NO 4 391.2 1.44 0.04 Sulindac sulfone_RT5 7.865858 8.090073 7.360588 7.726985 8.020342 7.23055 6.714402 7.867156 7.012232 6.546019 7.674987 7.669597 7.572837 7.171953 7.820037 6.93968 6.927478 6.898813 6.93152 6.492438 6.264397 6.697793 Sulindac sulfone_RT5 CASNO:59864-04-9 C 20H 17FO 4S 372.1 20.84 0.06 3-(4-Isopropylphenyl)propanal_RT1 7.174841 7.19395 7.286919 7.779646 7.889807 7.162179 7.414899 6.297322 8.016999 7.424544 6.905815 6.96063 7.716501 7.869688 7.894343 7.681954 8.091202 7.454182 7.469021 7.446725 7.720169 7.855955 6.642665 7.22255 3-(4-Isopropylphenyl)propanal_RT1 HMDB:HMDB36171 C 12H 16O 176.1 1.48 0.27 Apional_RT2 6.144879 5.942578 7.414399 6.719028 6.934935 6.721344 6.847055 6.332903 5.785299 6.659958 Apional_RT2 HMDB:HMDB33096 C 12H 12O 5 236.1 9.4 0.01 PE(6:0/6:0)_RT1 7.506058 7.385067 7.21248 7.249294 7.085094 7.16215 5.876643 5.978782 5.522705 5.451595 PE(6:0/6:0)_RT1 INCHIKEY:PELYUHWUVHDSSU-OAHLLOKOSA-N C 17H 34NO 8P 411.2 1.5 0 Sulfamisterin_RT2 7.516569 7.365016 7.863943 7.752131 7.289843 7.998517 5.710011 5.947493 6.444114 5.913155 7.367357 7.060173 6.663297 7.418919 7.238803 Sulfamisterin_RT2 INCHIKEY:PGDNRSKECWNWIQ-ZFNKBKEPSA-M C 19H 36NNaO 8S 461.2 10.5 0 (S)-Pterosin K_RT2 5.712607 5.819586 8.260643 8.068515 5.606365 (S)-Pterosin K_RT2 HMDB:HMDB36602 C 15H 19ClO 2 266.1 13.81 0.01 (S)-Curzeone_RT4 7.839617 8.142683 7.995592 8.104693 7.887012 8.024693 8.084934 8.208805 7.858407 7.760104 7.314736 7.351555 8.057925 8.106293 7.767747 7.629374 8.276426 8.339047 8.140896 8.249861 7.965475 7.757479 8.280826 6.739148 (S)-Curzeone_RT4 HMDB:HMDB33878 C 15H 16O 2 228.1 9.08 0.16 Thymolphthalein_RT3 8.21841 8.438672 8.675113 8.219834 8.178958 8.878219 6.391038 6.45472 7.069334 6.685885 6.544896 8.423632 8.600739 8.484518 8.067561 8.05319 8.378372 7.307264 7.148509 6.462568 6.165176 6.181353 Thymolphthalein_RT3 CASNO:125-20-2 C 28H 30O 4 430.2 7.09 0 Trans-2, 3, 4-Trimethoxycinnamate_RT1 7.350647 7.272746 7.446419 7.569286 7.466937 7.966828 6.454096 6.081079 5.717553 7.425661 7.858685 6.952269 7.619055 7.596239 6.83206 6.751369 6.57551 6.680444 6.277064 6.308372 6.376765 Trans-2, 3, 4-Trimethoxycinnamate_RT1 HMDB:HMDB11721 C 12H 14O 5 238.1 1.43 0 Heptaethylene glycol_RT2 8.593028 Heptaethylene glycol_RT2 CASNO:5617-32-3 C 14H 30O 8 326.2 1.06 0.34 Quercetagetin 7-(6''-isobutyrylglucoside)_RT1 7.226838 7.663345 7.447033 7.326712 7.432452 7.379045 6.255755 5.85961 Quercetagetin 7-(6''-isobutyrylglucoside)_RT1 INCHIKEY:BOULZLPJBSIUKG-JRCJUVLGSA-N C 25H 26O 14 550.1 10.07 0 MLS001159936-01!_RT1 7.210554 5.964451 7.1711 5.916437 5.076701 7.393181 MLS001159936-01!_RT1 INCHIKEY:KHAMBCHKQKEHIP-AEFFLSMTSA-N C 26H 27ClN 2O 5 482.2 7.5 0.58 MLS002154214-01!Dihydroergotamine tartrate5989-77-5 5.452686 7.217086 6.161946 6.948469 6.760159 5.50594 7.139843 5.65539 5.676456 7.555474 7.421103 6.176132 MLS002154214-01!Dihydroergotamine tartrate5989-77-5 INCHIKEY:QCBGTQHGJQLHSY-IAIKIOOLSA-N C 37H 43N 5O 11 733.3 8.61 0.05 Artomunoxanthentrione epoxide_RT1 6.612105 6.935208 7.130854 7.207893 7.148342 5.941218 7.205551 7.12646 7.362641 6.751182 5.702922 6.803432 7.056458 6.541054 6.959971 6.687482 6.635231 5.956527 7.053051 7.771395 7.402913 5.296307 Artomunoxanthentrione epoxide_RT1 HMDB:HMDB40533 C 26H 22O 8 462.1 7.89 0 Cefotiam_RT1 8.028872 5.196973 7.019457 Cefotiam_RT1 HMDB:HMDB14374 C 18H 23N 9O 4S 3 525.1 3.72 0.57 Fluphenazine_RT1 7.885848 7.817131 Fluphenazine_RT1 CASNO:69-23-8 C 22H 26F 3N 3OS 437.2 7.11 0.42 4,7-Didehydroneophysalin B_RT4 7.490052 7.666519 7.551138 7.852018 7.371017 8.3924 8.299629 8.248695 8.078477 8.023017 7.893196 8.304565 7.918363 8.357603 8.041734 7.369124 7.691754 7.438425 8.327494 8.281957 8.930599 4,7-Didehydroneophysalin B_RT4 HMDB:HMDB39695 C 28H 28O 9 508.2 9.94 0 Cyclocalopin C1 7.101747 7.46192 7.293649 7.257026 7.333738 7.051737 7.61929 7.278569 8.011103 7.469021 7.270058 7.480287 5.915073 6.020595 5.550937 7.575939 7.176502 6.741663 7.141402 6.832411 6.826404 7.557892 7.172226 7.338222 Cyclocalopin C1 HMDB:HMDB39812 C 15H 20O 6 296.1 10.21 0 Thionine_RT2 7.056815 7.134175 6.355761 6.076583 6.750206 7.342524 8.174803 8.208536 8.077189 8.317542 6.832565 7.673514 7.235643 7.598921 7.410348 8.238867 8.277455 8.423058 8.09937 8.127207 7.891746 Thionine_RT2 CASNO:78338-22-4 C 12H 10N 3S 228.1 8.38 0.13 Isovitexin 7-O-sulfate_RT5 8.340928 Isovitexin 7-O-sulfate_RT5 INCHIKEY:UAKAGPYTKCXGGC-AKCZXNEISA-N C 21H 20O 13S 512.1 6.22 0.34 3,5-Dihydroxyphenyl 1-O-(6-O-galloyl-beta-D-glucopyranoside)_RT2 7.568242 7.88969 8.306235 8.555278 7.725071 8.028318 3,5-Dihydroxyphenyl 1-O-(6-O-galloyl-beta-D-glucopyranoside)_RT2 HMDB:HMDB39307 C 19H 20O 12 440.1 13.63 0.77 (S)-Angelicain_RT1 7.339886 6.971736 7.612266 7.263183 8.176365 6.908266 7.866274 7.407274 (S)-Angelicain_RT1 HMDB:HMDB30120 C 15H 16O 6 292.1 8 0.48 2-Methyl-4-oxopentanedioic acid_RT2 8.012396 7.757704 7.529799 7.764951 8.647675 7.759654 8.126833 7.404673 8.264548 2-Methyl-4-oxopentanedioic acid_RT2 HMDB:HMDB39447 C 6H 8O 5 160 1.26 0.63 MLS001401399-01!CETRAXATE HCl_RT1 7.070826 7.072846 MLS001401399-01!CETRAXATE HCl_RT1 INCHIKEY:USROQQUKEBHOFF-SKKCDYJJSA-N C 17H 24ClNO 4 341.1 8.41 0 Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside_RT2 7.677361 Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside_RT2 HMDB:HMDB39333 C 29H 32O 16 636.2 4.04 0.85 trans-S-(1-Propenyl)-L-cysteine_RT1 8.731961 trans-S-(1-Propenyl)-L-cysteine_RT1 HMDB:HMDB29440 C 6H 11NO 2S 161.1 6.99 0.85 Astaxanthin glucoside 5.253768 5.100008 5.832694 5.597339 6.5473 5.497534 6.548237 6.811186 6.794811 5.943198 6.150062 5.758583 7.124558 7.58657 Astaxanthin glucoside INCHIKEY:RPOTZDWYDMWJPW-NXXVIKHHSA-N C 46H 62O 9 758.4 8.51 0.04 1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl_RT1 7.813062 7.382715 7.634827 7.168534 6.272526 5.532755 6.148033 5.69785 6.105567 7.723472 7.663873 7.960157 8.23797 7.848236 7.485295 6.118042 6.176411 1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl_RT1 HMDB:HMDB59683 C 13H 16O 188.1 1.5 0.11 D-Linalool 3-(6''-malonylglucoside)_RT3 5.801572 5.22404 6.31337 7.204029 7.057434 7.067179 7.440471 7.758224 D-Linalool 3-(6''-malonylglucoside)_RT3 HMDB:HMDB40729 C 19H 30O 9 402.2 9.87 0 PC(8:0/0:0)_RT2 6.553202 7.150129 7.954399 5.654947 7.476933 7.387284 6.799839 8.424701 6.964204 7.609005 7.64418 8.215928 7.305749 7.585831 6.613869 5.642022 6.829286 7.145318 7.297932 7.770856 7.695448 7.585478 7.370499 PC(8:0/0:0)_RT2 INCHIKEY:ZVPMBHRQDPDKEF-OAHLLOKOSA-N C 16H 34NO 7P 383.2 7.49 0.54 Abruquinone C_RT1 5.771306 7.989573 6.844774 5.023816 7.664828 8.350298 7.44453 7.604283 8.124204 6.282934 7.459294 8.868099 7.923292 8.467693 8.329493 8.062625 7.630826 Abruquinone C_RT1 INCHIKEY:JUJPNIDLVJQYEY-UHFFFAOYSA-N C 19H 20O 8 376.1 7.89 0.38 Amlexanox_RT1 7.09514 6.901185 6.751261 6.92095 7.32017 6.02791 6.568154 7.619497 7.717966 7.562031 7.418192 Amlexanox_RT1 HMDB:HMDB15160 C 16H 14N 2O 4 298.1 9.26 0.03 Thapsigargin 7.412741 8.322148 7.514953 8.868439 8.635588 7.207559 Thapsigargin INCHIKEY:IXFPJGBNCFXKPI-FSIHEZPISA-N C 34H 50O 12 650.3 7.97 0.48 (+)-artemisinic acid_RT2 8.693102 8.617249 8.635223 8.759228 8.706279 8.655945 8.93271 8.710756 8.308236 8.856923 8.84015 8.931959 8.899218 8.605479 8.63402 8.633768 8.541271 8.506034 8.552731 8.874039 8.437204 (+)-artemisinic acid_RT2 INCHIKEY:PLQMEXSCSAIXGB-SAXRGWBVSA-N C 15H 22O 2 234.2 11.61 0.44 Sulfasalazine_RT2 7.192543 7.360103 6.900287 7.425807 6.973173 6.589478 6.794607 6.218586 6.515124 Sulfasalazine_RT2 CASNO:599-79-1 C 18H 14N 4O 5S 398.1 9.69 0 2-(Ethylsulfinylmethyl)phenyl methylcarbamate_RT2 7.299663 7.759882 7.628307 7.868144 7.687373 7.416841 7.240641 7.124489 7.2237 7.136708 6.641901 7.013168 7.355976 7.501775 7.348444 7.52726 7.15812 6.847152 7.561234 6.936294 7.182164 6.925028 6.630129 5.589255 2-(Ethylsulfinylmethyl)phenyl methylcarbamate_RT2 HMDB:HMDB40289 C 11H 15NO 3S 241.1 9.43 0 5,7,2',3',4'-Pentahydroxy-3,6-dimethoxyflavone 7-glucoside_RT2 7.323886 7.324831 6.902053 7.933815 5.956641 5.45019 5.520492 5,7,2',3',4'-Pentahydroxy-3,6-dimethoxyflavone 7-glucoside_RT2 INCHIKEY:VRDVBYFMIGJXEG-ACOOXCBMSA-N C 23H 24O 14 524.1 10.05 0 Albafuran C_RT1 5.114743 5.868292 5.729246 6.884222 7.027128 6.060149 6.580859 Albafuran C_RT1 HMDB:HMDB30073 C 34H 28O 9 580.2 7.41 0.15 Zopiclone_RT2 5.332665 5.412011 5.101123 6.358049 5.038264 7.517708 5.817525 5.102976 5.767301 Zopiclone_RT2 CASNO:43200-80-2 C 17H 17ClN 6O 3 388.1 8.46 0.26 Mulberrofuran E 6.837265 5.732812 5.460467 7.509601 6.767767 6.605053 5.930327 Mulberrofuran E HMDB:HMDB41423 C 39H 36O 8 632.2 9.87 0.07 (1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside_RT2 9.752044 9.374277 9.848967 10.0212 8.731525 9.370046 9.860004 9.815549 9.793609 7.287797 8.210317 8.455023 10.44428 10.28488 10.16015 9.578993 9.905079 10.07094 9.630629 9.964736 9.702345 7.68638 7.862329 7.252187 (1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside_RT2 HMDB:HMDB39977 C 16H 30O 8 350.2 10.28 0 5,7-Dimethoxy-8-prenylflavan_RT1 5.093347 8.050754 7.811501 8.104096 8.131646 8.257781 8.053936 7.120018 6.573004 6.548329 6.154782 6.846578 8.140843 7.955173 7.761992 8.366808 8.111437 7.951252 5,7-Dimethoxy-8-prenylflavan_RT1 INCHIKEY:RPTCPOYESVSHEY-IBGZPJMESA-N C 22H 26O 3 338.2 9.35 0 16alpha,17beta-Estriol 17-(beta-D-glucuronide)_RT2 8.168248 8.002525 8.546082 8.379267 8.591445 8.76048 8.74073 7.670344 8.154392 8.208046 16alpha,17beta-Estriol 17-(beta-D-glucuronide)_RT2 INCHIKEY:CZGFLAQOJPXVRV-FLVROIOLSA-M C 24H 31O 9 463.2 4.08 0.42 Halofantrine_RT2 7.241412 Halofantrine_RT2 CASNO:69756-53-2 C 26H 30Cl 2F 3NO 499.2 8.51 0.85 Phosphoribosyl formamidocarboxamide_RT1 6.172112 8.672202 8.356898 8.593713 7.734961 8.287762 7.005418 8.006134 7.329016 5.895194 6.397986 8.534922 8.44376 8.156891 7.540036 7.424736 7.417471 Phosphoribosyl formamidocarboxamide_RT1 HMDB:HMDB01439 C 10H 15N 4O 9P 366.1 7.26 0.01 PA(19:3(10Z,13Z,16Z)/0:0) 7.380476 5.959745 5.757668 7.435539 7.720546 6.362354 8.015009 8.041592 PA(19:3(10Z,13Z,16Z)/0:0) INCHIKEY:BOUZMDJRRNOZRJ-CGJPJHFBSA-N C 22H 39O 7P 446.2 8.29 0.05 Leu-Met(O)_RT3 7.497254 7.678217 7.762419 7.810856 7.939095 7.706076 7.311429 7.355204 7.208825 7.466896 7.114399 7.090203 7.861194 7.649634 7.838974 7.557621 7.620283 7.700364 7.313936 7.285568 7.376229 7.147906 8.414353 7.434149 Leu-Met(O)_RT3 INCHIKEY:SZZQBSZUBDVBFD-UHFFFAOYSA-N C 11H 22N 2O 4S 278.1 9.97 0.08 N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide_RT1 9.854385 9.950655 8.688357 10.04983 9.925037 9.650655 9.552337 9.757607 9.710516 9.566614 9.475652 9.673149 9.920823 9.020992 9.873044 9.748403 9.781174 9.58841 9.534755 9.417006 9.747506 9.64901 9.684776 N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide_RT1 HMDB:HMDB32224 C 18H 21N 3O 4 343.2 9.23 0.98 Kaempferol 7-methyl ether 3-(6-(E)-3,5-dimethoxy-4-hydroxycinnamoylglucosyl)-(1->2)-[rhamnosyl-(1->6)-glucoside] 7.449604 6.617236 6.540954 7.014854 6.070321 6.381783 Kaempferol 7-methyl ether 3-(6-(E)-3,5-dimethoxy-4-hydroxycinnamoylglucosyl)-(1->2)-[rhamnosyl-(1->6)-glucoside] INCHIKEY:HMWRFNIHECWLNB-YZQGMNDXSA-N C 45H 52O 24 976.3 9.96 0 Pelargonidin 3-rhamnoside_RT1 8.273975 8.331771 8.313177 8.057509 8.459361 8.065677 7.545729 7.161323 7.037811 6.835382 5.847319 6.215292 8.335616 8.139299 8.30857 8.083727 7.744894 7.610189 7.274282 7.746924 7.356181 6.042401 Pelargonidin 3-rhamnoside_RT1 HMDB:HMDB38085 C 21H 21O 9 417.1 8.09 0 PS(18:3(6Z,9Z,12Z)/0:0)_RT1 6.003133 5.191113 6.498851 7.278811 7.119134 PS(18:3(6Z,9Z,12Z)/0:0)_RT1 INCHIKEY:NBUUZDKWUDLKIB-QYDRLJNVSA-N C 24H 42NO 9P 519.3 8.17 0.06 Dehydrotoxicarol_RT1 5.45569 6.23379 7.07328 7.284208 Dehydrotoxicarol_RT1 INCHIKEY:HDDUSYQWBVKRGV-UHFFFAOYSA-N C 23H 20O 7 408.1 7.47 0.82 Mazindol 6.945669 6.220632 5.495534 Mazindol HMDB:HMDB14718 C 16H 13ClN 2O 284.1 9.29 0.45 Quinic acid_RT6 9.247204 9.259763 9.620219 9.392802 9.398723 9.590272 9.167769 9.195474 9.332108 9.154769 8.655338 8.892028 9.016643 9.393479 9.335649 9.258579 9.119717 9.382143 9.385193 9.196774 9.000975 9.102103 8.960499 8.811441 Quinic acid_RT6 HMDB:HMDB03072 C 7H 12O 6 192.1 9.45 0.01 Bis(4-fluoro-3-nitrophenyl)sulfone_RT3 7.34577 7.358283 7.488923 6.72001 7.458577 7.660465 7.591648 7.741784 7.430853 7.393384 7.675085 7.346353 Bis(4-fluoro-3-nitrophenyl)sulfone_RT3 CASNO:312-30-1 C 12H 6F 2N 2O 6S 344 13.61 0 Dopexamine 7.478495 8.269702 7.914004 7.609608 7.795599 8.015097 8.554284 8.352781 8.24406 8.431937 8.561213 8.31518 8.347544 8.188004 8.173256 8.166558 8.351185 8.300205 8.413683 8.161294 8.156441 8.93599 8.65274 8.625008 Dopexamine HMDB:HMDB41882 C 22H 32N 2O 2 356.2 14.23 0 Ornithine_RT1 9.362857 9.071327 9.412225 9.612915 8.650986 9.004881 8.970608 8.793254 8.811209 7.780064 8.594609 8.453065 9.961593 9.816722 9.590732 8.565344 8.539198 9.040879 8.859612 9.109644 8.809046 8.187973 8.212534 7.873758 Ornithine_RT1 HMDB:HMDB00214 C 5H 12N 2O 2 132.1 10.27 0 Oxalosuccinic acid_RT3 8.162381 8.579762 8.515024 8.231585 8.521269 8.252687 8.096414 8.417916 Oxalosuccinic acid_RT3 HMDB:HMDB03974 C 6H 6O 7 190 13.11 0.06 PS(12:0/0:0)_RT1 6.107903 5.735661 7.773203 6.829773 5.322001 PS(12:0/0:0)_RT1 INCHIKEY:OBMNLLRGDUINGE-CVEARBPZSA-N C 18H 36NO 9P 441.2 7.26 0.01 Chlophedianol_RT3 8.345674 7.850463 8.117672 7.628045 7.289999 7.258708 7.384568 8.05569 Chlophedianol_RT3 CASNO:791-35-5 C 17H 20ClNO 289.1 8.78 0.83 O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-1,5-anhydro-2-deoxy-D-arabino-Hex-1-enitol_RT2 6.051615 7.042504 7.560704 7.659112 7.272613 7.533116 6.297266 7.931979 7.285861 7.118865 6.023588 7.240284 6.982642 5.979918 O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-1,5-anhydro-2-deoxy-D-arabino-Hex-1-enitol_RT2 HMDB:HMDB02235 C 20H 33NO 14 511.2 10.28 0.01 MLS001056757-01!_RT2 7.024386 6.7686 7.155043 7.442254 7.106453 6.759052 7.150141 6.868305 6.87939 7.894093 7.727901 7.583282 7.76612 8.038021 7.893172 7.644885 7.821385 7.719471 7.65686 7.437058 7.419001 MLS001056757-01!_RT2 INCHIKEY:XAEWZDYWZHIUCT-UHFFFAOYSA-N C 18H 23ClN 2 302.2 8.57 0 8-Methoxygalangin_RT2 6.268039 6.446349 6.31304 7.29287 6.791823 7.261099 6.589149 6.722833 6.532715 8-Methoxygalangin_RT2 INCHIKEY:NAENHANDGVDMPA-UHFFFAOYSA-N C 16H 12O 6 300.1 2.56 0 6-Chloroapigenin_RT1 7.651255 8.708576 7.51522 6-Chloroapigenin_RT1 INCHIKEY:FPZXJLZOPYXNPR-UHFFFAOYSA-N C 15H 9ClO 5 304 10.01 0.74 (2S)-2-Hydroxy-3-oxobutyl phosphate_RT5 6.795556 5.090751 8.599957 8.043367 7.430033 7.1878 6.782143 5.92887 5.688253 6.832146 8.106837 (2S)-2-Hydroxy-3-oxobutyl phosphate_RT5 INCHIKEY:OKYHYXLCTGGOLM-BYPYZUCNSA-N C 4H 9O 6P 184 21.49 0.3 Diisopropylethylamine_RT3 7.577602 7.32305 7.39262 7.625275 7.519582 6.846226 Diisopropylethylamine_RT3 CASNO:7087-68-5 C 8H 19N 129.2 8.64 0.01 Amprenavir (Agenerase)_RT3 7.438121 Amprenavir (Agenerase)_RT3 INCHIKEY:YMARZQAQMVYCKC-QTJGBDASSA-N C 25H 35N 3O 6S 505.2 8.73 0.34 MLS001157907-01!(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]propanoic acid_RT6 7.594639 7.441594 MLS001157907-01!(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]propanoic acid_RT6 INCHIKEY:VTHSSPXBDLVFRZ-KNQAVFIVSA-N C 25H 27N 5O 5 477.2 10.32 0.01 Bakers yeast extract_RT2 8.070135 8.124238 8.005346 7.939914 7.717931 7.918654 7.638583 7.60691 7.822895 7.426889 7.858931 7.912333 8.081676 8.230169 8.104822 7.956482 7.859313 7.990304 7.885982 8.007518 7.753317 7.820609 7.327003 7.880661 Bakers yeast extract_RT2 HMDB:HMDB32173 C 19H 14O 2 274.1 8.04 0.01 erythro-6,8-Heptacosanediol 7.278855 7.218153 7.356941 6.575997 6.770532 5.950353 6.354931 erythro-6,8-Heptacosanediol INCHIKEY:VOOVQMDKNDAOJU-UHFFFAOYSA-N C 27H 56O 2 412.4 9.85 0 PA(13:0/16:0) 5.711689 7.13771 5.060635 7.379127 6.92307 PA(13:0/16:0) INCHIKEY:WAFJVRDUUQSTLN-SSEXGKCCSA-N C 32H 63O 8P 606.4 1.21 0.54 MLS001140676-01!_RT1 6.707993 6.887992 6.701838 7.060403 6.864609 7.219092 6.665377 6.281962 7.700924 6.389874 6.563954 6.205432 MLS001140676-01!_RT1 INCHIKEY:RRJWTPLXCYHWGJ-AQTMLSCTSA-N C 32H 28N 4O 6 564.2 1.44 0 MLS001056761-01! 8.213734 8.200689 8.334939 7.442605 7.269655 7.538878 6.789023 5.614852 7.16411 8.030973 8.24157 6.78849 8.195712 6.986241 6.64914 6.845265 5.854733 5.379225 6.066101 7.057147 7.071946 7.110928 MLS001056761-01! INCHIKEY:DDMVHGULHRJOEC-UHFFFAOYSA-N C 11H 17ClN 2O 228.1 7.35 0.01 SQDG 32:9 5.385175 7.553012 7.333819 7.448285 7.111364 6.937815 7.34709 7.450513 7.067712 7.413186 6.92707 6.641785 7.004533 6.867462 7.250643 6.067528 6.545067 SQDG 32:9 INCHIKEY:RBVDULWEAIMQPR-FHTHBNAKSA-N C 41H 60O 12S 776.4 9.18 0 FTY720 (R)-phosphate 6.056254 6.289285 8.564034 5.335792 6.669652 6.611542 8.791973 7.220656 7.112227 FTY720 (R)-phosphate CASNO:402616-23-3 C 19H 34NO 5P 387.2 8.56 0 Nb-Arachidoyltryptamine_RT2 7.718389 8.376353 7.549054 7.836133 8.087005 7.681834 8.477276 8.313411 8.238932 7.697663 7.169396 7.424319 Nb-Arachidoyltryptamine_RT2 HMDB:HMDB40817 C 30H 50N 2O 454.4 1.41 0.03 Tizoxanide glucuronide 7.897919 7.264093 8.034817 7.810706 7.486262 Tizoxanide glucuronide HMDB:HMDB60643 C 16H 15N 3O 10S 441 8.15 0.48 Cluster of 7-Hydroxyheptaphylline_RT2 8.580661 8.522656 9.07647 8.567288 8.791328 8.785572 8.448146 8.50923 8.511123 8.428592 8.000877 9.058028 9.221915 9.049417 8.720279 8.996802 8.961583 8.661286 9.027481 8.697422 8.741029 8.740044 8.556795 Cluster of 7-Hydroxyheptaphylline_RT2 HMDB:HMDB41245 C 18H 17NO 3 295.1 8.98 0 7-Hydroxyheptaphylline_RT2 8.580661 8.522656 9.069573 8.567288 8.791328 8.785572 8.448146 8.50923 8.511123 8.428592 8.000877 9.0198 9.221915 9.042505 8.720279 8.996802 8.961583 8.661286 9.027481 8.697422 8.741029 8.740044 8.556795 7-Hydroxyheptaphylline_RT2 HMDB:HMDB41245 C 18H 17NO 3 295.1 8.98 0 Norfluoxetine_RT2 6.59109 6.221478 7.219813 7.151532 6.835515 6.76109 5.810771 5.52653 8.066554 7.548035 7.416963 7.136194 7.218459 7.045841 6.850779 7.434657 6.912365 6.684096 7.244664 6.537926 Norfluoxetine_RT2 HMDB:HMDB60551 C 16H 16F 3NO 295.1 8.97 0 Quinoline_RT2 6.970846 7.240602 7.133557 6.772514 6.96218 7.935738 7.915033 7.850799 7.957563 8.274725 7.835754 7.02858 7.390425 7.511506 7.548331 7.408742 7.557929 7.866685 7.588012 7.51229 8.186625 8.054806 8.052522 Quinoline_RT2 HMDB:HMDB33731 C 9H 7N 129.1 8.65 0 NCGC00380651-01!5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy-2,3,8,12b-tetrahydroxy-3-methyl-4a-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione 7.353074 NCGC00380651-01!5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfanyloxan-2-yl]oxy-2,3,8,12b-tetrahydroxy-3-methyl-4a-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione INCHIKEY:GTNPVPDWWGQDMU-BZLMCRGRSA-N C 31H 36O 18S 728.2 7.41 0.34 6-Hydroxyfluvastatin 7.726645 7.614811 7.723097 7.669489 7.765422 7.893222 7.931214 7.763703 7.843247 8.14898 8.016352 7.794799 7.80625 7.764794 7.822894 7.611665 7.63161 7.587187 7.72946 7.800783 7.65586 7.556056 7.582529 7.411194 6-Hydroxyfluvastatin HMDB:HMDB14037 C 24H 26FNO 5 427.2 9.59 0 7,8-Didehydrodeepoxysalmoxanthin/ Gobiusxanthin 7.549889 7.610646 7.672888 7.584723 7.399321 7.524268 7.459877 7.431646 7.418541 7.042812 6.044731 7,8-Didehydrodeepoxysalmoxanthin/ Gobiusxanthin INCHIKEY:HBQMPUHSZHRZGF-SYVHPFSVSA-N C 40H 54O 3 582.4 1.46 0 Tetrazepam 7.995879 8.355864 8.490074 8.041711 7.644977 7.784982 5.014146 8.199687 8.228391 8.507781 7.145313 8.06298 8.375158 6.896502 6.327492 5.556642 Tetrazepam CASNO:10379-14-3 C 16H 17ClN 2O 288.1 7.1 0 (7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan 4-xyloside_RT2 8.615829 6.672434 8.50964 8.844151 8.789129 8.679049 9.817794 8.413192 8.410184 8.819068 8.568811 8.319631 9.418985 9.357164 (7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan 4-xyloside_RT2 HMDB:HMDB40325 C 24H 32O 11 496.2 5.73 0.45 Rosuvastatin_RT2 7.776414 7.593071 7.705332 7.707872 7.84999 7.215009 8.661227 8.779119 8.643988 8.506336 8.878744 8.053361 7.609439 7.719463 7.746234 7.7702 7.972967 7.574957 7.994534 8.110551 8.166389 7.158576 7.962069 8.201919 Rosuvastatin_RT2 HMDB:HMDB15230 C 22H 28FN 3O 6S 481.2 9.61 0 Quercetin 3-(3'',6''-di-p-coumarylglucoside)_RT3 6.238353 7.57471 6.274888 Quercetin 3-(3'',6''-di-p-coumarylglucoside)_RT3 INCHIKEY:RMWPNUYFHAPTBJ-DHFJGMHJSA-N C 39H 32O 16 756.2 10.85 0.4 (R)-Bitalin A_RT3 7.466556 (R)-Bitalin A_RT3 HMDB:HMDB40358 C 13H 14O 3 218.1 3.57 0.34 4'-Hydroxyanigorootin_RT1 6.893564 6.060376 7.106377 5.854883 5.332692 6.145236 6.769961 5.229307 5.739121 7.662106 6.921254 4'-Hydroxyanigorootin_RT1 HMDB:HMDB39972 C 38H 22O 7 590.1 9.5 0.17 MLS001140284-01!(2S)-1-[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid_RT2 8.607155 7.511257 7.574936 7.467737 4.934922 7.721051 6.548969 7.433397 MLS001140284-01!(2S)-1-[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid_RT2 INCHIKEY:OPHAWRYOHOYBLZ-RDJZCZTQSA-N C 21H 26ClN 3O 4 419.2 9.23 0.04 5-Hydroxyisourate_RT2 6.398836 7.090427 6.893589 6.633823 7.094839 6.683671 6.307118 6.853219 7.054752 6.93128 7.213733 6.957345 5-Hydroxyisourate_RT2 HMDB:HMDB30097 C 5H 4N 4O 4 184 11.53 0 Ephedrannin A_RT2 8.344877 8.425889 8.380739 7.988465 8.482754 8.404088 8.642969 8.381713 8.74142 8.5251 7.874905 8.327283 8.164959 8.222612 8.326642 8.308493 7.895538 8.487597 8.154675 7.939366 8.266886 8.2401 Ephedrannin A_RT2 HMDB:HMDB37654 C 30H 20O 11 556.1 11.08 0.22 Norartocarpanone_RT7 8.891472 8.745588 8.092401 8.515617 8.607607 8.545375 Norartocarpanone_RT7 HMDB:HMDB37314 C 15H 12O 6 288.1 10.75 0.07 Codeine-6-glucuronide_RT1 6.786542 6.096652 7.287421 Codeine-6-glucuronide_RT1 HMDB:HMDB60464 C 24H 29NO 9 475.2 7.52 0.28 Proguanil_RT1 8.430708 8.3709 7.611086 8.118956 8.452617 5.857287 8.103382 8.28029 8.130055 8.231563 6.326875 8.040803 8.273043 7.90083 8.275606 8.288069 8.198028 8.192606 8.211828 8.272093 Proguanil_RT1 CASNO:500-92-5 C 11H 16ClN 5 253.1 1.8 0.92 4-Hydroxy-8-methoxy-2H-furo[2,3-h]-1-benzopyran-2-one_RT1 7.140287 7.555052 7.007782 7.149007 7.091473 7.11616 5.9257 6.053211 7.483992 7.056152 5.839971 4-Hydroxy-8-methoxy-2H-furo[2,3-h]-1-benzopyran-2-one_RT1 HMDB:HMDB32659 C 12H 8O 5 232 7.42 0 Desethylterbutylazine_RT3 7.555342 5.401313 7.456401 7.427513 8.105567 8.272478 7.693426 7.568757 8.787428 7.491634 7.272461 Desethylterbutylazine_RT3 CASNO:30125-63-4 C 7H 12ClN 5 201.1 9.63 0.94 Maltulose_RT5 8.464919 10.35525 Maltulose_RT5 INCHIKEY:PLAWHUTVTLGRHT-UHFFFAOYSA-N C 24H 44O 22 684.2 11.89 0.36 4-Methoxybenzyl O-(2-sulfoglucoside)_RT3 9.965579 9.937989 9.914442 9.716914 9.925451 9.997915 9.222569 9.336677 9.260202 8.685739 8.278352 8.054731 9.568619 9.568216 9.827448 9.884198 9.735283 9.710231 9.223688 9.187848 9.045922 9.029036 9.251245 4-Methoxybenzyl O-(2-sulfoglucoside)_RT3 HMDB:HMDB34754 C 14H 20O 10S 380.1 10.08 0.02 Cefotetan 6.307724 6.258611 5.162914 6.0232 7.315642 6.021324 5.911541 6.089734 Cefotetan HMDB:HMDB15425 C 17H 17N 7O 8S 4 575 11.48 0.74 PE(14:0/20:1(11Z)) 5.574956 5.56656 7.328327 6.32272 7.213628 PE(14:0/20:1(11Z)) HMDB:HMDB08834 C 39H 76NO 8P 717.5 0.75 0.29 Glucosan_RT6 7.814297 5.527693 7.768433 8.642042 7.455302 Glucosan_RT6 INCHIKEY:TWNIBLMWSKIRAT-VFUOTHLCSA-N C 6H 10O 5 162.1 4.63 0.68 MLS001333687-01!7-CHLORO-6-DEMETHYLTETRACYCLINE HYDROCHLORIDE 7.704719 7.79871 8.20723 7.597845 7.950801 7.935655 6.354561 7.109494 7.048844 6.501187 6.807591 7.538313 7.505657 7.782602 7.634346 7.733243 7.45702 6.535771 MLS001333687-01!7-CHLORO-6-DEMETHYLTETRACYCLINE HYDROCHLORIDE INCHIKEY:OAPVUSSHCBRCOL-VZHDGEPKSA-N C 21H 22Cl 2N 2O 8 500.1 9.15 0 Luteolin 7-sulfate-3'-rutinoside_RT5 7.655245 Luteolin 7-sulfate-3'-rutinoside_RT5 INCHIKEY:XEPFWJSKSWCFRK-YXGHWVSDSA-N C 27H 30O 18S 674.1 13.92 0.34 3-Methylcytosine _RT8 8.077024 8.595366 3-Methylcytosine _RT8 HMDB:HMDB11601 C 5H 7N 3O 125.1 22.29 0.39 Pro-Met-Arg_RT1 5.912117 6.115345 7.550508 6.504474 5.676075 7.650114 6.592705 6.761928 6.15962 6.638369 5.995421 7.619371 7.551258 6.093718 7.036686 6.780215 Pro-Met-Arg_RT1 INCHIKEY:BARPGRUZBKFJMA-UHFFFAOYSA-N C 16H 30N 6O 4S 402.2 1.37 0.06 Capecitabine_RT9 7.736981 7.212345 7.792508 7.873447 8.36455 7.749809 7.618269 5.941853 7.56187 5.840441 5.881826 Capecitabine_RT9 CASNO:154361-50-9 C 15H 22FN 3O 6 359.1 20.9 0.01 1,8-Octanedithiol_RT4 8.150095 6.570497 7.326553 5.494236 1,8-Octanedithiol_RT4 HMDB:HMDB40348 C 8H 18S 2 178.1 6.52 0.17 Solifenacin 5.377852 6.304436 7.118599 7.011809 6.937823 Solifenacin HMDB:HMDB15530 C 27H 32N 2O 6 480.2 8.23 0 Tetramisole_RT2 5.410098 6.924239 5.814644 5.581944 5.78053 6.415199 6.706641 6.240839 6.478768 5.524843 5.856013 6.113951 5.954116 6.961854 9.076181 6.622609 Tetramisole_RT2 CASNO:5036-02-2 C 11H 12N 2S 204.1 9.24 0.01 Oolongtheanin_RT1 8.089499 8.044387 8.516722 7.464427 Oolongtheanin_RT1 HMDB:HMDB38858 C 36H 28O 17 732.1 1.42 0.06 Urolithin B_RT1 7.759255 7.980738 7.817416 7.633099 7.456534 7.883794 7.158286 7.588227 7.653354 7.912511 7.73575 7.669505 6.647367 5.925479 Urolithin B_RT1 HMDB:HMDB13696 C 13H 8O 3 212 1.72 0 Histidinal_RT9 8.236128 8.407572 8.286531 8.256593 Histidinal_RT9 HMDB:HMDB12234 C 6H 9N 3O 139.1 13.07 0.63 C.I. Solvent Red 80_RT3 7.403614 8.2113 6.410843 7.578481 8.038084 8.03433 8.028471 6.011368 7.074231 7.612989 8.204557 7.918838 7.6879 7.98144 C.I. Solvent Red 80_RT3 HMDB:HMDB37521 C 18H 16N 2O 3 308.1 8.52 0.01 Sakacin A 6.533475 5.829394 6.976017 6.526023 7.114623 5.836734 5.765148 6.52334 7.204008 6.958082 7.50768 7.304206 7.226081 Sakacin A HMDB:HMDB34554 C 12H 24N 4O 4 288.2 10.31 0 Physalin E acetate_RT1 5.67277 6.904668 5.66983 7.442042 7.148994 7.910041 7.88658 7.98639 7.72264 5.624426 5.582307 7.745116 7.810199 7.187904 7.898827 7.442018 7.361804 Physalin E acetate_RT1 HMDB:HMDB31878 C 30H 34O 12 586.2 7.73 0 Koenigine_RT3 7.866396 7.559536 8.289954 7.568325 7.662541 7.613361 7.614819 7.965167 7.691835 7.466341 7.303444 7.291007 7.345201 7.698713 7.667752 7.637568 7.67099 7.764868 7.238532 8.535568 8.268014 7.336246 7.910666 7.443568 Koenigine_RT3 HMDB:HMDB30207 C 19H 19NO 3 309.1 8.85 0.33 Viniferal_RT2 7.271015 7.225823 7.271807 6.618579 7.110152 6.908254 8.200743 8.358354 8.025638 8.067109 8.649484 7.566214 7.182049 7.74934 7.221426 6.965246 7.054272 5.512837 6.913807 7.82486 7.827229 7.030449 7.530238 7.948768 Viniferal_RT2 HMDB:HMDB29790 C 35H 26O 8 574.2 9.7 0.04 Piscerythramine_RT2 7.648425 7.920094 7.114314 7.065851 7.430163 6.553351 6.740675 4.72307 7.563095 5.970376 Piscerythramine_RT2 INCHIKEY:FZVQFYVMVHEMPU-UHFFFAOYSA-N C 26H 29NO 6 451.2 9.76 0.24 2-(4-Methyl-5-thiazolyl)ethyl octanoate_RT2 8.2043 8.675806 8.969713 8.249161 8.138734 8.194524 8.685202 9.209193 8.383317 7.999069 8.617028 8.594526 8.705165 9.276977 7.94629 8.528586 8.819621 8.277058 9.015058 8.331702 8.380433 9.070864 9.065575 2-(4-Methyl-5-thiazolyl)ethyl octanoate_RT2 HMDB:HMDB32423 C 14H 23NO 2S 269.1 7.23 0.63 Pantothenamide_RT2 5.407628 5.269308 7.171978 6.488235 7.006413 7.148489 7.191374 6.796466 6.600118 5.35569 6.004261 7.185082 7.048882 6.080551 7.191443 7.012243 7.646426 Pantothenamide_RT2 HMDB:HMDB41313 C 9H 18N 2O 4 218.1 9.04 0 Quinceoxepine 7.686349 6.351947 7.637887 6.868799 6.955484 6.871927 6.334373 5.810831 7.68611 6.610922 6.339796 6.746598 6.672258 7.853793 7.243773 7.150441 8.066 7.686063 6.421815 6.544127 6.105281 7.49394 6.338155 5.609356 Quinceoxepine HMDB:HMDB38107 C 12H 18O 178.1 1.44 0.72 6'''-(3-Hydroxy-3-methylglutaroyl)isoviolanthin_RT1 6.800955 7.227374 7.29535 7.473805 6.368896 6.594475 7.193823 6.028375 6'''-(3-Hydroxy-3-methylglutaroyl)isoviolanthin_RT1 INCHIKEY:HJERPRJJPPOOLZ-UKRWHDPRSA-N C 33H 38O 18 722.2 8.17 0 N-(Carbethoxyacetyl)-4-chloro-L-tryptophan_RT1 8.386702 N-(Carbethoxyacetyl)-4-chloro-L-tryptophan_RT1 HMDB:HMDB30399 C 16H 17ClN 2O 5 352.1 8.27 0.34 Hydroxyl frovatriptan 7.737154 7.598492 7.709819 7.521823 7.843328 8.172417 7.678882 7.42162 7.621325 7.826134 7.561572 7.816581 7.668849 8.058643 7.915078 8.015439 8.427132 8.35165 7.725717 7.711597 7.66744 7.865731 7.947841 8.017038 Hydroxyl frovatriptan HMDB:HMDB61150 C 14H 19N 3O 2 261.1 10.68 0.27 Quercetin 3-(2-galloylglucoside)_RT1 8.563577 8.59011 8.67864 8.261012 8.276626 7.292618 5.163266 8.123938 8.445461 8.158116 7.2562 6.012194 7.191607 Quercetin 3-(2-galloylglucoside)_RT1 HMDB:HMDB37367 C 28H 24O 16 616.1 8.75 0.06 3-methyl-tridecanoic acid_RT6 9.010774 3-methyl-tridecanoic acid_RT6 INCHIKEY:JQEQRSJZNQFUBC-UHFFFAOYSA-N C 14H 28O 2 228.2 18.05 0.34 MLS001148453-01!_RT3 7.125768 7.490702 6.707046 7.039665 7.477436 7.49641 5.811753 6.832034 6.397466 6.241751 7.221288 6.855381 7.058771 7.726086 7.626362 6.783792 6.789254 6.785016 6.611885 MLS001148453-01!_RT3 INCHIKEY:BONORRGKLJBGRV-UHFFFAOYSA-N C 14H 20ClN 3S 297.1 9.15 0 Oxidized glutathione 7.254082 7.179152 6.219213 7.7403 6.748746 5.703862 6.945441 7.170556 5.935294 Oxidized glutathione HMDB:HMDB03337 C 20H 32N 6O 12S 2 612.2 8.24 0.03 3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid 7.237516 7.359484 7.814821 6.712651 7.326834 7.686878 7.593104 7.589912 7.530413 7.515175 7.425599 7.313592 7.872716 7.860478 7.74354 7.348803 7.904521 7.800241 7.650687 7.92067 7.888094 7.659399 7.461001 7.483221 3,5-Dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid HMDB:HMDB33822 C 9H 8Cl 2O 4 250 9.37 0.07 Luteolin 7-sulfate_RT4 5.849099 5.343131 7.078746 5.857754 6.985728 6.310487 5.488718 7.209335 8.128579 Luteolin 7-sulfate_RT4 HMDB:HMDB38472 C 15H 10O 9S 366 21.28 0.01 3,5,7-Tris(acetyloxy)-8-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one_RT2 5.645259 5.742817 7.052604 6.080548 5.30143 5.17604 6.964613 7.697373 7.344559 6.419347 6.10974 3,5,7-Tris(acetyloxy)-8-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one_RT2 INCHIKEY:TWPMHNZGBZPKDY-UHFFFAOYSA-N C 23H 20O 10 456.1 8.47 0.33 Veranisatin C_RT1 6.746725 6.581798 5.59308 7.813693 7.18734 5.636803 5.712526 5.549964 Veranisatin C_RT1 HMDB:HMDB31756 C 16H 20O 10 372.1 1.56 0 Rotenonone_RT1 7.292662 7.450293 7.594231 7.714245 7.740723 7.664337 7.953777 7.481269 Rotenonone_RT1 INCHIKEY:CWZIPBGXMLRVIC-OAHLLOKOSA-N C 23H 18O 7 406.1 8.6 0.29 MLS000737655-01! 6.957661 6.733979 6.985542 9.473125 6.738234 5.863474 6.888309 5.627162 5.532902 8.323685 7.199065 7.082373 5.44392 6.673023 5.588571 6.539937 5.859652 5.94548 MLS000737655-01! INCHIKEY:XPOJSWHIKCNLEQ-UHFFFAOYSA-N C 21H 23NO 5 369.2 8.95 0.01 Vardenafil 5.774406 6.629572 6.573006 6.951788 5.740512 5.658069 6.619887 5.579402 6.232641 5.880881 6.780228 5.942918 6.392017 6.887956 5.626849 Vardenafil HMDB:HMDB15000 C 23H 32N 6O 4S 488.2 7.65 0.07 17,18-dehydro-clavulone I_RT2 7.686533 7.90069 7.11827 6.95154 8.260018 8.154921 6.521905 7.163134 7.853345 7.376623 7.617671 7.60069 7.754673 17,18-dehydro-clavulone I_RT2 INCHIKEY:VNMUCAJMMSZIGB-PMPMEWTASA-N C 25H 32O 7 444.2 7.18 0 (E)-Casimiroedine 8.853969 8.548173 8.953165 8.73774 8.5515 8.709104 7.536937 7.164403 7.000531 6.714786 7.421041 7.202896 7.756158 8.151842 7.911275 7.476103 7.823799 7.89444 6.877441 6.804147 7.216732 6.474158 7.196171 7.264735 (E)-Casimiroedine HMDB:HMDB30274 C 21H 27N 3O 6 417.2 10.09 0 32-oxolanosterol 6.374199 7.084332 7.419476 6.671459 5.92834 6.282245 7.445783 7.36701 7.345552 7.641414 7.54162 7.460997 7.286708 6.409592 6.994781 6.76388 6.942739 7.347259 7.285579 7.469283 7.484733 7.207629 6.630539 7.088068 32-oxolanosterol INCHIKEY:PGGIMLIQOHYFIS-PUXRVUTHSA-N C 30H 48O 2 440.4 1.41 0.01 1-Methylhistamine_RT5 7.791804 6.410834 7.07217 6.067452 6.763459 6.893934 7.228574 6.751601 7.926087 8.031906 6.845143 5.191815 7.491239 7.578583 7.932373 7.690764 7.23326 6.932908 7.588203 5.612335 1-Methylhistamine_RT5 CASNO:501-75-7 C 6H 11N 3 125.1 22.11 0.19 MLS001140785-01!(2S)-1-[(2S)-5-amino-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid 7.122744 7.24585 7.482524 7.141535 7.340492 7.610159 5.794764 7.210784 5.951982 6.880019 7.030662 6.541843 7.27104 7.055436 7.056518 6.113492 6.896536 6.821464 6.525861 MLS001140785-01!(2S)-1-[(2S)-5-amino-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid INCHIKEY:JOLAMJWIIUJAJL-QHAWAJNXSA-N C 27H 29N 5O 7 535.2 10.48 0 Taurocyamine 7.122549 7.510026 6.89676 6.958187 7.333135 6.653548 7.006651 7.201006 7.163337 7.141844 7.24769 7.215129 Taurocyamine HMDB:HMDB03584 C 3H 9N 3O 3S 167 11.87 0 Pelargonidin 3-(2G-xylosylrutinoside) 7.511699 7.534748 7.31204 7.575348 7.628798 7.641243 6.727283 6.238551 6.197451 6.45979 5.173702 7.116285 7.037953 7.127855 7.588995 7.668771 7.560265 6.485517 5.532785 Pelargonidin 3-(2G-xylosylrutinoside) INCHIKEY:HIIZINPYIPHUJY-KHSUZLLXSA-O C 32H 39O 18 711.2 11.32 0.01 1-Isothiocyanato-7-(methylsulfinyl)heptane_RT5 7.596622 1-Isothiocyanato-7-(methylsulfinyl)heptane_RT5 HMDB:HMDB38441 C 9H 17NOS 2 219.1 6.12 0.34 Furcelleran_RT3 7.47428 Furcelleran_RT3 HMDB:HMDB37510 C 31H 27NO 4 477.2 5.74 0.85 2`,3`-di-O-acetyl-5`-deoxy-5-fluorocytidin 5.725716 8.24069 5.802959 6.771503 6.561987 2`,3`-di-O-acetyl-5`-deoxy-5-fluorocytidin INCHIKEY:NWJBWNIUGNXJGO-UHFFFAOYSA-N C 13H 16FN 3O 6 329.1 10.6 0.14 4-Trimethylammoniobutanal_RT2 8.092546 4-Trimethylammoniobutanal_RT2 HMDB:HMDB01345 C 7H 16NO 130.1 15.08 0.34 7-Hydroxy-5,6-dimethoxyflavone 7-glucoside_RT2 8.309581 9.050034 8.852437 8.061397 9.377833 9.136798 6.70754 7.63899 7.878317 7.900134 7.058936 7.974802 8.337173 8.794646 8.335529 8.131693 7.773 7.084816 8.129647 7.615887 8.194822 7.774459 7.757167 7.318778 7-Hydroxy-5,6-dimethoxyflavone 7-glucoside_RT2 INCHIKEY:FDWSXKASPIDPGV-UHFFFAOYSA-N C 23H 24O 10 460.1 10.19 0 SAICAR_RT2 8.088555 7.685942 8.051076 7.769105 7.637757 7.927161 7.562163 7.208235 7.657876 7.722895 7.205165 8.136072 8.510925 8.103002 8.272079 8.488404 8.311419 8.185224 7.606733 7.532245 7.823871 8.096145 7.521242 SAICAR_RT2 HMDB:HMDB00797 C 13H 19N 4O 12P 454.1 10.74 0.01 Pyrroloquinoline quinone_RT2 5.741164 5.743814 6.645736 7.313988 8.871733 8.718199 8.570545 8.623274 9.128456 8.519649 8.18513 7.823226 7.90431 8.245499 8.531491 8.610332 8.142658 8.760217 8.185356 8.951507 8.847252 8.784486 Pyrroloquinoline quinone_RT2 HMDB:HMDB13636 C 14H 6N 2O 8 330 10.18 0 Pefloxacin N-oxide_RT1 7.594988 7.491748 8.11439 7.577467 7.511877 7.319511 6.511876 7.26801 6.09678 6.826109 7.52449 7.66391 7.902289 7.67098 7.719112 7.198673 7.174864 6.308121 7.077159 7.834652 7.441409 6.854274 6.107527 7.064306 Pefloxacin N-oxide_RT1 HMDB:HMDB60613 C 17H 20FN 3O 4 349.1 7.12 0.02 Koenigicine_RT1 6.98933 7.21049 7.101983 6.940109 7.499198 7.566833 7.360906 7.49099 7.001883 7.477871 7.707725 8.097394 7.446712 7.57628 7.434287 7.153746 7.188245 7.359718 7.470334 7.426847 7.368606 7.573233 7.335073 7.415404 Koenigicine_RT1 HMDB:HMDB30208 C 20H 21NO 3 323.2 1.6 0.03 Sildenafil_RT3 7.838094 Sildenafil_RT3 CASNO:139755-83-2 C 22H 30N 6O 4S 474.2 7.44 0.34 MLS001141335-01!(2R)-1-[6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]hexanoyl]pyrrolidine-2-carboxylic acid 7.677144 7.574701 8.068948 8.726643 7.682696 7.88188 7.130707 7.642705 7.203644 6.981204 9.617801 9.440333 8.158556 7.860785 7.865704 7.568344 10.26876 7.389719 7.243499 7.38617 6.689282 7.21035 7.515073 9.905425 MLS001141335-01!(2R)-1-[6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]hexanoyl]pyrrolidine-2-carboxylic acid INCHIKEY:PNARHJLMOIEDMU-MSOLQXFVSA-N C 22H 27N 3O 5 413.2 8.84 0.77 Pefloxacin_RT2 7.6573 7.064384 6.86553 Pefloxacin_RT2 HMDB:HMDB14630 C 17H 20FN 3O 3 333.1 6.5 0.55 Pelargonidin 3-robinobioside_RT1 7.317518 7.790595 8.231242 8.239938 6.615283 7.137555 Pelargonidin 3-robinobioside_RT1 INCHIKEY:IFYOHQQBIKDHFT-JLFXBVMKSA-O C 27H 31O 14 579.2 7.59 0.03 Alpha-N-Phenylacetyl-L-glutamine_RT3 8.005894 7.89039 8.180314 8.672586 9.224548 7.633865 9.364823 9.491947 8.886294 8.575151 8.970009 9.391729 9.112864 Alpha-N-Phenylacetyl-L-glutamine_RT3 HMDB:HMDB06344 C 13H 16N 2O 4 264.1 9.92 0.1 4-trans-Hydroxyglipizide_RT2 7.676201 7.975807 7.39596 4-trans-Hydroxyglipizide_RT2 HMDB:HMDB60935 C 21H 27N 5O 5S 461.2 10.82 0.52 Europetin 3-rhamnoside_RT5 5.646275 5.708156 7.201331 6.181208 6.583816 7.082305 Europetin 3-rhamnoside_RT5 INCHIKEY:SCNKDAJBBGDFOB-YKGSUCIHSA-N C 22H 22O 12 478.1 11.91 0.11 D-Dopachrome_RT3 8.109868 6.044027 6.147779 D-Dopachrome_RT3 HMDB:HMDB11622 C 9H 7NO 4 193 11.68 0.39 PC(16:0/18:2(9Z,12Z))_RT4 7.064958 7.633849 PC(16:0/18:2(9Z,12Z))_RT4 HMDB:HMDB07973 C 42H 80NO 8P 757.6 7.12 0.04 MLS002154263-01!Clofilium tosylate92953-10-1_RT2 6.933473 6.878724 6.754972 6.063358 5.094239 6.013404 7.021219 6.289282 7.050795 5.908263 5.804647 6.943133 6.623909 6.926799 7.416149 7.401755 6.387104 6.67793 6.532429 MLS002154263-01!Clofilium tosylate92953-10-1_RT2 INCHIKEY:MOQZYUUHIWPDQC-UHFFFAOYSA-M C 28H 44ClNO 3S 509.3 7.79 0.06 Flavoxate_RT2 7.865806 7.716163 7.817197 7.547811 5.61015 5.588828 7.690154 6.517612 7.735269 8.218658 7.962185 7.942682 7.555503 7.713186 7.604394 7.714777 6.821083 7.817404 7.573165 Flavoxate_RT2 HMDB:HMDB15279 C 24H 25NO 4 391.2 2.65 0.3 Floxuridine 6.777177 6.821534 7.637425 7.689009 7.506316 7.286592 5.971507 6.883429 6.085681 5.224739 5.840364 Floxuridine CASNO:50-91-9 C 9H 11FN 2O 5 246.1 9.87 0 Cluster of Lepidine E 7.817463 7.46523 5.725649 6.29546 5.384008 8.910375 8.698647 8.656648 8.766469 9.001678 8.682022 8.593292 8.110151 8.420683 8.758523 8.523776 8.782854 8.458342 8.917655 8.456144 8.807079 8.573576 8.464122 Cluster of Lepidine E HMDB:HMDB33095 C 20H 18N 4O 2 346.1 9.68 0 Lepidine E 7.817463 7.46523 5.725649 6.29546 5.384008 8.891331 8.698647 8.610803 8.743109 9.001678 8.682022 8.558449 8.110151 8.420683 8.758523 8.523776 8.782854 8.458342 8.917655 8.456144 8.756679 8.573576 8.464122 Lepidine E HMDB:HMDB33095 C 20H 18N 4O 2 346.1 9.68 0 3,4,7-Trihydroxy-5,4'-dimethoxy-6,8-dimethylflavan 7.803023 7.46523 5.671782 8.900248 8.631154 8.654582 8.765182 8.986584 8.682022 8.580526 8.092767 8.420683 8.753317 8.510365 8.782611 8.43758 8.904331 8.388095 8.7894 8.497127 8.410246 3,4,7-Trihydroxy-5,4'-dimethoxy-6,8-dimethylflavan INCHIKEY:JPKVJHFTLRHPOD-TXPKVOOTSA-N C 19H 22O 6 346.1 9.57 0 Hexythiazox_RT3 7.883265 8.149555 8.688684 8.015082 8.600275 8.613253 7.668706 7.349295 7.599137 6.945921 6.723066 6.88621 7.462979 8.636968 8.215657 8.627182 7.980276 8.111634 7.591439 8.344253 8.579882 7.993509 8.120068 7.691245 Hexythiazox_RT3 CASNO:78587-05-0 C 17H 21ClN 2O 2S 352.1 9.69 0 PI(P-18:0/15:1(9Z))_RT2 7.447237 7.498086 7.716014 7.600763 6.266717 7.042195 5.538231 6.353478 6.989065 PI(P-18:0/15:1(9Z))_RT2 INCHIKEY:QATUVPMWMIROTK-GXHRLMPHSA-N C 42H 79O 12P 806.5 1.29 0.02 Variabiloside A 5.975194 6.397524 5.634171 6.966615 7.260986 7.59732 7.104596 Variabiloside A INCHIKEY:MTAIYYRXJVZTFX-UDRQBTLXSA-N C 42H 46O 23 918.2 3.1 0.35 PI(21:0/22:2(13Z,16Z)) 6.814188 5.758704 7.013803 5.2804 6.810567 6.886918 7.193465 6.933861 7.126291 6.919623 6.735407 PI(21:0/22:2(13Z,16Z)) INCHIKEY:GVLALQDYEXGKCB-PKTZLPDZSA-N C 52H 97O 13P 960.7 9.14 0.02 Glycylprolylhydroxyproline_RT2 7.275816 7.366467 7.15353 7.258343 7.443447 7.171101 6.927638 6.807873 7.283916 6.498397 6.752049 7.491258 7.206481 7.272519 7.291702 7.062939 7.084039 7.000816 7.243691 7.191849 6.29213 Glycylprolylhydroxyproline_RT2 HMDB:HMDB02171 C 12H 19N 3O 5 285.1 9.7 0 4-Hydroxy-3-methoxy-cinnamoylglycine_RT2 6.178175 5.421948 6.102134 6.699015 5.370177 5.593473 6.131752 7.878656 7.212525 6.481228 6.401063 4-Hydroxy-3-methoxy-cinnamoylglycine_RT2 HMDB:HMDB59747 C 12H 13NO 5 251.1 9.81 0.11 Isoscutellarein 4'-methyl ether 8-(2''-sulfatoglucoside)_RT7 7.546025 7.084851 5.956614 Isoscutellarein 4'-methyl ether 8-(2''-sulfatoglucoside)_RT7 INCHIKEY:ICXGFKZMXFCHLZ-BNFARACKSA-N C 22H 22O 14S 542.1 9.65 0.01 Cotinine methonium ion_RT3 8.364067 8.353127 Cotinine methonium ion_RT3 HMDB:HMDB01365 C 11H 15N 2O 191.1 4.76 0.69 MLS002222327-01!13614-98-7_RT2 7.333427 7.413826 7.590781 7.889279 8.05808 7.882841 7.82011 7.621696 7.858174 7.610475 7.822323 8.065994 7.744565 6.723111 7.328213 6.959726 7.066072 7.724215 7.810709 7.680707 7.99425 7.380046 7.953837 MLS002222327-01!13614-98-7_RT2 INCHIKEY:BMVXJFPUXYXFRZ-BFCNJULLSA-N C 23H 28ClN 3O 7 493.2 7.71 0.04 Cefalexin 7.337109 7.383537 7.182828 7.434005 7.469899 7.546544 6.453914 6.605162 5.986482 6.863429 7.26837 6.943176 7.649452 7.765254 7.669517 6.975696 6.100042 5.617241 6.06327 6.641664 6.003141 Cefalexin INCHIKEY:ZAIPMKNFIOOWCQ-UEKVPHQBSA-N C 16H 17N 3O 4S 347.1 11.34 0.01 2-Methoxystypandrone_RT2 7.481973 7.565692 7.751299 7.654966 7.558526 7.515357 7.127089 7.105792 7.367785 7.442908 7.171218 7.368701 7.73384 7.770451 7.777867 7.515364 7.473539 7.181205 7.397684 7.382169 7.375219 7.336191 2-Methoxystypandrone_RT2 HMDB:HMDB33265 C 14H 12O 5 260.1 9.97 0.58 Sebutylazin-desethyl_RT4 7.975092 6.234469 Sebutylazin-desethyl_RT4 CASNO:37019-18-4 C 7H 12ClN 5 201.1 13.63 0.15 1-Tridecanoyl-sn-glycero-3-phosphoserine_RT3 8.021269 1-Tridecanoyl-sn-glycero-3-phosphoserine_RT3 CASNO:1246341-65-0 C 19H 38NO 9P 455.2 4.27 0.34 Kamahine C 7.480233 7.368976 7.514997 6.813485 7.286258 7.543078 5.607955 6.6936 5.927804 7.168573 6.774416 6.873085 Kamahine C HMDB:HMDB38935 C 14H 20O 5 268.1 9.28 0 Asp-Asn-Arg_RT4 6.39646 6.46349 7.241944 6.679712 7.089544 6.332415 8.223183 7.015086 6.229222 7.49573 7.901539 7.962024 8.093623 8.261363 7.997566 Asp-Asn-Arg_RT4 INCHIKEY:CASGONAXMZPHCK-UHFFFAOYSA-N C 14H 25N 7O 7 403.2 9.82 0.03 (S)-3-hydroxyhexacosanoic acid_RT1 7.430723 (S)-3-hydroxyhexacosanoic acid_RT1 INCHIKEY:SEVRYJMBCDYSHN-VWLOTQADSA-N C 26H 52O 3 412.4 0.86 0.85 (E)-3,7-Dimethyl-2,7-octadienyl propionate_RT2 6.983298 7.220449 7.211882 7.226877 6.973864 7.269982 7.433482 7.026869 5.523597 6.239703 (E)-3,7-Dimethyl-2,7-octadienyl propionate_RT2 INCHIKEY:NACFFFPZCNALMT-FMIVXFBMSA-N C 13H 22O 2 210.2 7.17 0 Phosphonic acid, (2-chloroethyl)-_RT5 8.306355 7.906645 Phosphonic acid, (2-chloroethyl)-_RT5 CASNO:16672-87-0 C 2H 6ClO 3P 144 8.94 0.48 Malvidin_RT2 8.648142 8.614383 8.276536 8.270324 9.002791 8.509369 8.027802 8.180666 7.950425 8.408662 8.478961 9.389499 8.195398 5.894722 9.216851 8.753347 8.675135 Malvidin_RT2 HMDB:HMDB03201 C 17H 15ClO 7 366.1 12.34 0 Eduleine_RT5 7.972371 7.844514 Eduleine_RT5 HMDB:HMDB37594 C 17H 15NO 2 265.1 10.69 0.42 4-Hydrazinobenzenesulfonic acid_RT1 7.584463 7.143054 4-Hydrazinobenzenesulfonic acid_RT1 CASNO:98-71-5 C 6H 8N 2O 3S 188 7.72 0.86 Methyl-3-ethyl-butanoate_RT11 7.645748 7.435894 8.673101 8.325611 8.426415 8.255678 8.732649 8.345798 8.07535 Methyl-3-ethyl-butanoate_RT11 INCHIKEY:LBUDVZDSWKZABS-UHFFFAOYSA-M C 7H 13O 2 129.1 21.53 0 6-Succinoaminopurine _RT3 6.887433 7.116871 6.978039 6.837143 6.990933 7.286187 6.310893 6.886737 7.102337 7.017744 7.493834 7.218446 7.446267 6.848414 6.750441 6.647441 6-Succinoaminopurine _RT3 HMDB:HMDB13204 C 9H 9N 5O 3 235.1 10.1 0 Chlorpromazine-N-oxide_RT3 7.718825 7.459702 8.816671 7.881653 7.941941 7.707353 8.205556 Chlorpromazine-N-oxide_RT3 HMDB:HMDB60573 C 17H 19ClN 2OS 334.1 10.1 0.58 Dolichyl phosphate D-mannose_RT1 7.055809 7.883928 7.06602 7.220341 6.468183 6.400017 6.229288 5.117318 6.405689 8.094961 7.28474 7.469652 Dolichyl phosphate D-mannose_RT1 HMDB:HMDB00994 C 6H 13O 9P 260 7.35 0.13 Luteolin 7,4'-dimethyl ether 3'-glucoside_RT3 8.630965 9.253844 8.894729 8.625582 9.23285 7.743032 8.446939 7.918031 7.839814 8.821692 8.360397 7.562061 8.921331 9.053097 8.847006 8.500314 8.531191 Luteolin 7,4'-dimethyl ether 3'-glucoside_RT3 INCHIKEY:SWRMQURCOAJYDL-ZLXZQHNHSA-N C 23H 24O 11 476.1 10.2 0.52 D-Histidine_RT5 7.86035 D-Histidine_RT5 INCHIKEY:HNDVDQJCIGZPNO-RXMQYKEDSA-N C 6H 9N 3O 2 155.1 22.27 0.34 DL-.alpha.-Lipoamide_RT1 7.118622 8.04883 7.704593 8.221102 7.805369 5.347798 7.114402 8.309629 8.06831 7.836367 7.840079 6.578909 5.718039 5.512258 DL-.alpha.-Lipoamide_RT1 CASNO:3206-73-3 C 8H 15NOS 2 205.1 8.16 0.28 Volubilin_RT1 7.446671 7.387672 Volubilin_RT1 INCHIKEY:DXJQWYBXEGXWSW-QMWIWVMZSA-N C 23H 24O 9 444.1 9.41 0.42 PG 30:8 7.562993 7.717081 7.506286 7.349339 7.441226 7.830997 7.216914 PG 30:8 INCHIKEY:AGFXYDSDOAQRPI-AZGCGHQHSA-N C 36H 55O 10P 678.4 8.64 0.76 Niazinin A 6.627503 6.973632 7.041882 6.60476 6.997666 6.906065 5.622092 6.729545 7.081723 7.083705 6.45713 Niazinin A HMDB:HMDB31942 C 15H 21NO 6S 343.1 10.42 0 Oxynarcotine_RT2 5.931138 6.367174 7.674888 7.475792 7.581441 7.877388 7.912595 7.648051 Oxynarcotine_RT2 HMDB:HMDB30247 C 22H 25NO 8 431.2 7.27 0 5-formyl-2-hydroxyhepta-2,4-dienedioic acid_RT1 6.271298 6.033502 6.779947 7.010837 7.17057 7.445483 7.873457 7.412239 7.559856 7.433836 7.16486 7.388947 7.707901 7.82488 7.257834 6.906965 7.39081 7.919396 7.940155 7.480815 5-formyl-2-hydroxyhepta-2,4-dienedioic acid_RT1 INCHIKEY:NLXIEJRQAIHYPN-IOBHVTPZSA-N C 8H 8O 6 200 7.55 0 Lactose 6-phosphate_RT2 7.744792 7.281575 7.345638 7.481146 7.259567 7.411471 Lactose 6-phosphate_RT2 HMDB:HMDB06789 C 12H 23O 14P 422.1 10.35 0.26 Isonicotinic acid_RT1 7.353446 7.138724 Isonicotinic acid_RT1 HMDB:HMDB60665 C 6H 5NO 2 123 1.4 0.41 ID14326_RT1 6.328603 7.27495 7.082575 6.307461 6.390132 ID14326_RT1 HMDB:HMDB60828 C 28H 36N 4O 3S 508.3 7.58 0.02 Dimethyl 2-oxoglutarate_RT8 8.089083 8.087463 Dimethyl 2-oxoglutarate_RT8 HMDB:HMDB61388 C 7H 10O 5 174.1 12.68 0.7 Coriandrone D 7.319405 7.211152 6.691883 5.576746 7.446576 6.993432 6.251136 5.740875 5.730672 6.42451 6.879231 6.441207 5.883579 7.504487 6.737278 6.765872 7.185441 7.036359 6.954559 7.145301 6.927361 6.609953 Coriandrone D HMDB:HMDB29972 C 18H 24O 7 352.2 9.57 0.01 Penaresidin B 5.73173 8.118572 6.354653 6.678985 6.725582 7.314645 8.241836 7.174661 7.914745 8.815524 8.573977 7.361692 7.609716 7.704632 6.778049 7.543035 6.843323 7.483551 8.023836 8.298384 7.408453 8.552251 8.573921 Penaresidin B INCHIKEY:GOJDAUFFWJKIPB-CADBVGFASA-N C 19H 39NO 3 329.3 1.41 0.02 N-Acetyl-D-valine_RT1 8.26994 7.719675 7.2742 7.425475 7.698507 7.593047 7.194016 7.671974 N-Acetyl-D-valine_RT1 INCHIKEY:IHYJTAOFMMMOPX-ZCFIWIBFSA-N C 7H 13NO 3 159.1 1.43 0.5 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate 7.306263 7.387225 7.436395 7.517598 6.869203 6.914086 5.960986 6.822989 6.811992 7.306027 7.49368 6.92211 7.074164 6.950023 6.715282 6.117261 4-Hydroxy-5-(3'-hydroxyphenyl)-valeric acid-3'-O-sulphate HMDB:HMDB59975 C 11H 14O 7S 290 9.66 0 2-O-(4-Hydroxycinnamoyl)-1,6-di-O-galloyl-beta-D-glucopyranose 7.749147 2-O-(4-Hydroxycinnamoyl)-1,6-di-O-galloyl-beta-D-glucopyranose HMDB:HMDB39193 C 29H 26O 16 630.1 7.22 0.34 Rifamycin W_RT2 7.424989 7.511966 7.296001 Rifamycin W_RT2 INCHIKEY:PHKOJKSYBBXXED-QZNTXWAZSA-N C 35H 45NO 11 655.3 2.51 0.03 Scorzonoside 5.92655 5.387168 7.158491 6.982125 7.115572 6.869765 8.017314 8.122334 7.790294 8.316635 8.840264 8.535088 7.230021 7.230903 6.951823 6.637705 6.628783 8.156716 7.460499 7.472125 8.237574 8.388247 8.289551 Scorzonoside HMDB:HMDB38718 C 27H 34O 12 550.2 8.74 0 MLS001332489-01!H-7 7.813521 7.69381 7.939588 7.968174 7.261228 7.773495 6.985423 8.268133 8.148002 7.917408 7.632463 7.789969 7.852262 6.539473 6.916893 7.13107 5.912867 MLS001332489-01!H-7 INCHIKEY:BDVFVCGFMNCYPV-UHFFFAOYSA-N C 14H 17N 3O 2S 291.1 10.1 0 Apigenin 7-(6'''-acetylallosyl-(1->2)glucoside)_RT4 7.485359 7.594867 8.11259 7.863861 7.883185 8.010222 6.356956 7.817127 7.748061 7.683579 7.259282 7.575458 7.573455 5.898603 Apigenin 7-(6'''-acetylallosyl-(1->2)glucoside)_RT4 INCHIKEY:CFIGQZRNNIVKKQ-ARCXQGCMSA-N C 29H 32O 16 636.2 9.85 0 C.I. Acid Blue 3_RT1 6.902772 5.767524 6.233897 6.643133 7.620499 7.493638 5.985895 6.455386 6.827342 7.189059 6.947873 7.40031 7.626163 6.535621 6.512023 6.020123 7.396743 7.60692 7.588193 7.53368 7.256153 7.182601 C.I. Acid Blue 3_RT1 HMDB:HMDB37612 C 27H 32CaN 2O 6S 2 584.1 10.46 0.09 (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid_RT2 7.534658 7.264438 7.578281 7.716844 7.283171 7.494492 (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid_RT2 INCHIKEY:BWWWIHHYPYDOJQ-VXRFQTOZSA-N C 32H 51NO 12 641.3 10.04 0.85 2,3-Dehydrokievitone hydrate_RT2 7.578423 7.657568 7.919614 7.840677 7.655859 8.182986 8.094507 8.263001 7.608127 9.062235 8.536609 7.850857 8.198993 8.410401 8.041153 8.446199 8.309832 2,3-Dehydrokievitone hydrate_RT2 INCHIKEY:YPJVZUCLYTYXEP-UHFFFAOYSA-N C 20H 20O 7 372.1 10.26 0.68 Mytilin A 7.097945 6.938155 7.764408 7.444574 Mytilin A HMDB:HMDB39002 C 13H 20N 2O 8 332.1 12.3 0.02 Physalin D 6.869211 6.885044 7.058887 5.877682 6.796177 7.282951 7.08474 7.31735 7.422503 5.755938 Physalin D HMDB:HMDB34353 C 28H 32O 11 544.2 8.6 0 Neoacrimarine H 7.556811 6.114779 7.517295 7.482482 7.107517 Neoacrimarine H HMDB:HMDB33031 C 33H 29NO 8 567.2 8.4 0 Ribitol_RT2 8.223845 7.672071 7.805655 7.772527 7.662205 7.484537 7.810175 7.19537 7.088643 7.111071 7.860593 7.170518 7.084883 5.487259 6.660444 5.85206 Ribitol_RT2 INCHIKEY:HEBKCHPVOIAQTA-UHFFFAOYSA-N C 5H 12O 5 152.1 9.17 0.08 lysoPC 18:4_RT2 7.0566 6.490907 6.646224 6.125644 6.95075 7.205986 6.261993 lysoPC 18:4_RT2 INCHIKEY:WAONNIUKGSJGOR-MRDFDBHONA-N C 26H 46NO 7P 515.3 8.2 0.6 PS 29:6 7.804068 7.427024 7.150892 7.338387 6.955533 7.763216 5.385056 7.468782 8.148028 8.183043 8.109821 7.970149 PS 29:6 INCHIKEY:QFHSPCFDUGCVRW-CXVAEEBTSA-N C 35H 56NO 10P 681.4 8.26 0.96 Quercetin 3-(3'',6''-di-p-coumarylglucoside)_RT1 8.167082 8.167674 8.063629 7.86112 7.873193 8.169176 8.137681 8.045642 8.260654 8.245772 8.114328 8.114316 Quercetin 3-(3'',6''-di-p-coumarylglucoside)_RT1 INCHIKEY:RMWPNUYFHAPTBJ-DHFJGMHJSA-N C 39H 32O 16 756.2 8.15 0.09 Maltulose_RT6 7.804487 Maltulose_RT6 INCHIKEY:PLAWHUTVTLGRHT-UHFFFAOYSA-N C 24H 44O 22 684.2 13.34 0.34 Acipimox_RT6 5.890892 8.191974 6.105659 Acipimox_RT6 CASNO:51037-30-0 C 6H 6N 2O 3 154 17.19 0.41 Quercetin 3-(2'''-caffeylsambubioside)-7-glucoside 6.17151 7.700517 6.789508 7.780347 Quercetin 3-(2'''-caffeylsambubioside)-7-glucoside INCHIKEY:OFQWLDJQLTUOPM-BTUXSQKGSA-N C 41H 44O 24 920.2 8.57 0.15 DGTS 31:4 7.404091 6.727056 6.406962 5.717384 6.249888 6.712542 5.889106 DGTS 31:4 INCHIKEY:DAHGGEIFJDCVCW-QQZRBXIRSA-N C 41H 71NO 7 689.5 1.03 0.09 Rifamycin B 6.901404 6.866591 7.370545 6.672255 7.284307 5.821607 6.716184 Rifamycin B INCHIKEY:SQTCRTQCPJICLD-KTQDUKAHSA-N C 39H 49NO 14 755.3 8.97 0 PI(O-16:0/14:1(9Z)) 7.131052 7.819088 7.733953 7.287794 7.456959 7.51237 7.125399 7.158837 7.709813 5.524741 7.190367 7.054039 7.191779 6.528369 PI(O-16:0/14:1(9Z)) INCHIKEY:OTTCOSADOIDDFV-AFQXKGGYSA-N C 39H 75O 12P 766.5 1.08 0 Didymocalyxin B_RT2 8.207371 8.006938 7.488607 Didymocalyxin B_RT2 INCHIKEY:SYJASFPLLHXQRX-VZZMMMTHSA-N C 28H 22O 7 470.1 7.05 0.56 Febuxostat (Uloric)_RT5 6.07303 8.287791 5.541879 7.324396 Febuxostat (Uloric)_RT5 INCHIKEY:BQSJTQLCZDPROO-UHFFFAOYSA-N C 16H 16N 2O 3S 316.1 13.64 0.67 Isoorientin 2''-O-gallate_RT4 5.060655 7.877625 7.134754 6.606866 6.671464 7.234226 7.046124 6.617941 5.550883 7.501207 8.002462 5.738619 6.1976 7.154314 7.073888 6.958348 Isoorientin 2''-O-gallate_RT4 INCHIKEY:KSIULUAZHQTOJC-IDQRCACWSA-N C 28H 24O 15 600.1 21.46 0.01 Ethyl 3,3-diiodoacrylate 5.914711 6.605385 4.983918 7.230897 6.437693 6.329899 6.092535 6.287121 6.595956 6.166771 6.777459 5.817282 Ethyl 3,3-diiodoacrylate INCHIKEY:ULBLUKDUPXNGMA-UHFFFAOYSA-N C 5H 6I 2O 2 351.8 9.65 0.02 Alanyl-Glycine_RT2 8.330915 7.932092 8.049892 8.410306 8.370546 7.473058 7.5204 7.958982 7.468725 8.292305 8.345632 7.96095 8.428693 8.312747 8.125126 Alanyl-Glycine_RT2 HMDB:HMDB28687 C 5H 10N 2O 3 146.1 2.51 0 lysoDGTS 25:4_RT1 7.464978 lysoDGTS 25:4_RT1 INCHIKEY:AKVFGBFNZGXFBU-LIJGZOPENA-N C 35H 61NO 6 591.4 0.56 0.34 3,5,7-Trihydroxyflavone 3-glucoside-8-sulfate_RT10 8.773068 8.264554 8.835217 9.032755 8.751811 3,5,7-Trihydroxyflavone 3-glucoside-8-sulfate_RT10 INCHIKEY:IFHBLQSSJDMWJS-DLBNBXSVSA-N C 21H 20O 13S 512.1 9.17 0.06 Tinctormine_RT1 7.437148 7.103704 7.177802 Tinctormine_RT1 INCHIKEY:SWPZRXBZBMWKJC-UBWPNFAGSA-N C 27H 31NO 14 593.2 9.76 0.5 2,6-Di-tert-butyl-4-ethylphenol_RT2 8.427142 8.515824 8.486296 8.397484 8.189602 8.365744 5.541353 8.090798 8.288925 8.386959 8.054539 8.471898 6.31273 5.887656 6.549465 6.457284 6.689318 2,6-Di-tert-butyl-4-ethylphenol_RT2 HMDB:HMDB40179 C 16H 26O 234.2 5.04 0.01 2-Amino-5,8-dihydro-1H-pteridine-4,6,7-trione_RT2 7.603654 7.49459 7.74699 2-Amino-5,8-dihydro-1H-pteridine-4,6,7-trione_RT2 CASNO:492-11-5 C 6H 5N 5O 3 195 14.53 0.07 Adefovir Dipivoxil_RT2 7.36577 7.642728 Adefovir Dipivoxil_RT2 HMDB:HMDB14856 C 20H 32N 5O 8P 501.2 9.43 0.4 Cluster of 11,11,11,12,12-Pentafluoro-9Z-dodecenyl acetate 5.665612 6.532249 6.797177 7.749235 7.082047 7.333783 7.064358 7.086229 7.058731 7.947505 7.316128 7.965562 7.200412 6.988208 7.468679 9.055736 8.597484 7.511059 7.970804 7.677904 Cluster of 11,11,11,12,12-Pentafluoro-9Z-dodecenyl acetate INCHIKEY:NGQFYLPHKQIHEH-NTMALXAHSA-N C 14H 21F 5O 2 316.1 9.25 0 11,11,11,12,12-Pentafluoro-9Z-dodecenyl acetate 5.665612 6.532249 6.797177 7.740946 7.082047 7.333783 7.064358 7.051156 7.058731 7.868564 7.308665 7.749417 7.200412 6.988208 8.114845 8.204366 7.451149 7.922625 7.648396 11,11,11,12,12-Pentafluoro-9Z-dodecenyl acetate INCHIKEY:NGQFYLPHKQIHEH-NTMALXAHSA-N C 14H 21F 5O 2 316.1 9.25 0 8-Hydroxydesmethylclomipramine 5.665612 6.532249 6.797177 7.749235 7.082047 7.333783 7.064358 7.086229 7.058731 7.947505 7.316128 7.965562 7.200412 6.988208 7.468679 9.055736 8.597484 7.511059 7.970804 7.677904 8-Hydroxydesmethylclomipramine HMDB:HMDB60803 C 18H 21ClN 2O 316.1 9.25 0 6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside_RT4 6.704045 7.313263 5.911095 6.836886 7.171611 7.951927 8.474994 7.567392 8.823797 7.225954 5.977925 8.637089 6.829878 6.835632 6.408785 6.086688 6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside_RT4 HMDB:HMDB36214 C 21H 30O 12 474.2 13.34 0.19 2-amino-4-cyano-butanoic acid 8.153196 7.976912 8.038795 7.99502 7.947428 8.067634 7.829583 7.721607 7.385091 7.501107 7.877233 7.375345 8.662333 8.740837 8.592913 8.075238 8.260548 8.278202 8.065087 8.248654 8.05594 8.436717 8.256399 8.058004 2-amino-4-cyano-butanoic acid INCHIKEY:VZSTVUJXUYNIOQ-UHFFFAOYSA-N C 5H 8N 2O 2 128.1 9.84 0 Voglibose_RT2 5.808912 5.987943 7.526967 5.624868 6.168871 Voglibose_RT2 HMDB:HMDB15598 C 10H 21NO 7 267.1 9.16 0.55 N-Methoxycarbonylanonaine_RT1 5.425049 6.339878 7.523376 N-Methoxycarbonylanonaine_RT1 HMDB:HMDB41538 C 19H 17NO 4 323.1 8.21 0.43 Methyl-3-ethyl-butanoate_RT3 7.107223 8.201481 8.162645 8.48414 7.904349 8.431568 8.437211 8.850059 9.005801 7.645401 8.018158 7.983524 7.960334 7.945694 7.829513 Methyl-3-ethyl-butanoate_RT3 INCHIKEY:LBUDVZDSWKZABS-UHFFFAOYSA-M C 7H 13O 2 129.1 9.55 0.02 NCGC00385024-01!2,3,4-trihydroxybutyl 2,4-dihydroxy-6-methylbenzoate_RT4 7.431307 NCGC00385024-01!2,3,4-trihydroxybutyl 2,4-dihydroxy-6-methylbenzoate_RT4 INCHIKEY:YTCVPMVUPQABQB-UHFFFAOYSA-N C 12H 16O 7 272.1 14.24 0.34 chlorovulone I_RT2 8.080215 7.975507 8.396513 8.156358 8.54727 8.152938 8.081787 8.27739 6.664681 8.366316 6.761835 6.162998 chlorovulone I_RT2 INCHIKEY:CTIZPKYMYVPNGA-DJKWDOPVSA-N C 21H 29ClO 4 380.2 9.43 0.04 Amoxicillin_RT2 8.006876 7.481643 Amoxicillin_RT2 CASNO:26787-78-0 C 16H 19N 3O 5S 365.1 9.82 0.39 cevimeline trans-sulfoxide 6.922642 7.216681 7.263968 6.942918 7.363482 7.218165 7.793222 7.862959 8.036006 7.426291 7.182271 7.400294 7.488935 7.823637 7.126094 7.999216 7.466653 7.32137 8.052498 7.377722 6.694348 6.931938 cevimeline trans-sulfoxide HMDB:HMDB61079 C 10H 17NOS 199.1 9.36 0.74 4-Hydroxy-Benzotriazol_RT2 9.276004 9.298738 4-Hydroxy-Benzotriazol_RT2 INCHIKEY:NPZTUJOABDZTLV-UHFFFAOYSA-N C 6H 5N 3O 135 1.35 0.42 Caryoptosidic acid 6.57369 6.666305 5.182238 8.37186 6.804883 7.206723 6.518954 6.961814 7.748244 5.561144 5.5906 Caryoptosidic acid HMDB:HMDB34249 C 16H 24O 11 392.1 9.11 0.01 2,5-Dimethyl-3-(methyldithio)furan_RT6 7.212235 5.730191 7.510535 6.981364 8.064604 5.858584 5.231668 5.968058 5.380625 2,5-Dimethyl-3-(methyldithio)furan_RT6 HMDB:HMDB40200 C 7H 10OS 2 174 13.93 0.3 3-Isopropenylpimelyl-CoA 7.298804 3-Isopropenylpimelyl-CoA INCHIKEY:AAKIIQMDPGWYFD-IHEBCORQSA-N C 31H 50N 7O 19P 3S 949.2 7.23 0.34 5-Hydroxyflunixin 7.021441 7.914551 7.428783 7.33701 7.436026 7.275762 7.624313 5.517427 7.006187 7.748986 4.703442 7.825869 7.910895 7.524948 7.401984 5.673228 5-Hydroxyflunixin CASNO:75369-61-8 C 14H 11F 3N 2O 3 312.1 11.47 0.01 (6E,8E)-4,6,8-Megastigmatriene_RT3 6.808427 7.250173 7.05105 (6E,8E)-4,6,8-Megastigmatriene_RT3 HMDB:HMDB35180 C 13H 20 176.2 7.85 0.49 PG(20:1(11Z)/14:1(9Z))_RT2 6.391432 6.996147 PG(20:1(11Z)/14:1(9Z))_RT2 INCHIKEY:MMFRMTMQGBLYKC-MIBJEXJCSA-N C 40H 75O 10P 746.5 9.78 0.04 mirtazapine-N-oxide_RT4 8.059276 8.071895 7.68251 6.346382 7.916277 8.217389 6.831981 7.232042 7.825666 8.492245 7.631057 mirtazapine-N-oxide_RT4 HMDB:HMDB60955 C 17H 19N 3O 281.2 10.06 0.16 9-OxoOTrE_RT2 7.747062 8.129557 7.860201 7.84095 8.08033 6.911115 7.674005 6.512426 7.972878 8.598344 7.943269 8.353662 8.628205 8.456666 7.480064 7.438684 7.600623 7.754914 7.6386 7.292355 9-OxoOTrE_RT2 CASNO:125559-74-2 C 18H 28O 3 292.2 2.55 0 3,4,7-Trihydroxy-5-methoxy-8-prenylflavan 7-O-beta-D-glucopyranoside 5.725456 6.761731 5.975839 7.453572 7.452176 6.099905 6.7838 6.08733 5.798882 5.593577 3,4,7-Trihydroxy-5-methoxy-8-prenylflavan 7-O-beta-D-glucopyranoside INCHIKEY:PGDJCLDVQNXSOE-VAAXDRJISA-N C 27H 34O 11 534.2 7.17 0.01 3-Hydroxyadipic acid 3,6-lactone_RT11 8.032938 8.208295 3-Hydroxyadipic acid 3,6-lactone_RT11 HMDB:HMDB29171 C 6H 8O 4 144 11.78 0.46 17-hydroxy stearic acid_RT2 7.476845 17-hydroxy stearic acid_RT2 INCHIKEY:CKGPXFKOAGKQDN-UHFFFAOYSA-N C 18H 36O 3 300.3 1.45 0.85 Cluster of Pyrantel 7.394692 7.923155 7.432035 7.609309 6.896666 7.694733 6.110545 6.232304 6.063651 5.756955 5.688792 6.451839 7.007508 7.177203 7.713361 7.639796 7.481119 6.360915 Cluster of Pyrantel CASNO:15686-83-6 C 11H 14N 2S 206.1 9.22 0.02 Pyrantel 6.991922 7.797455 7.271738 7.609309 6.896666 7.498814 6.110545 5.688792 6.451839 6.973047 7.177203 7.693368 7.611705 7.32363 Pyrantel CASNO:15686-83-6 C 11H 14N 2S 206.1 9.22 0 Isoeugenol acetate_RT4 7.768246 7.609309 5.688792 6.307848 Isoeugenol acetate_RT4 HMDB:HMDB34135 C 12H 14O 3 206.1 9.15 0.46 1-Isothiocyanato-6-(methylthio)hexane_RT5 8.278666 1-Isothiocyanato-6-(methylthio)hexane_RT5 HMDB:HMDB31574 C 8H 15NS 2 189.1 4.67 0.85 Clozapine glucuronide_RT3 7.12248 7.398689 7.017506 6.909219 7.816345 7.809107 7.924748 7.895703 7.618955 8.181128 8.746811 7.818415 7.709781 7.638275 7.664609 Clozapine glucuronide_RT3 HMDB:HMDB60901 C 24H 27ClN 4O 6 502.2 10.43 0.58 Hydroxyprolyl-Arginine 7.524081 6.90026 7.311444 5.379226 Hydroxyprolyl-Arginine HMDB:HMDB28857 C 11H 21N 5O 4 287.2 9.52 0 Tamsulosin hydrochloride_RT1 6.994597 7.033055 5.926301 7.531861 6.025373 6.629957 6.109444 7.745954 6.229094 6.300651 7.958834 7.609888 7.449744 Tamsulosin hydrochloride_RT1 HMDB:HMDB42022 C 20H 29ClN 2O 5S 444.1 8.62 0 Azidocillin_RT4 7.759853 7.298052 7.342088 8.162015 6.899933 6.611811 8.324724 8.498324 Azidocillin_RT4 HMDB:HMDB15685 C 16H 17N 5O 4S 375.1 11.33 0 MLS001048989-01!2-(1,3-benzodioxol-5-yl)quinoline_RT1 6.106231 7.378739 MLS001048989-01!2-(1,3-benzodioxol-5-yl)quinoline_RT1 INCHIKEY:VQHLFUQPZRTKIV-UHFFFAOYSA-N C 16H 11NO 2 249.1 7.07 0.87 Diclofop-methyl 7.222701 7.237806 Diclofop-methyl CASNO:51338-27-3 C 16H 14Cl 2O 4 340 9.46 0.42 Cer 46:6_RT1 6.777116 6.923182 8.344595 Cer 46:6_RT1 INCHIKEY:HOSUUWZWKPQDJV-LIBHRLSJNA-N C 46H 81NO 3 695.6 14.85 0.33 euphodendroidin F 6.210384 5.053643 5.405285 6.809769 6.231947 7.040582 5.835866 7.317262 7.012988 5.484172 euphodendroidin F INCHIKEY:IIUWCHJZJFSKMD-BLUCTYHDSA-N C 37H 48O 13 700.3 8.38 0.03 3,4-Diphenyl-7-methoxycoumarin_RT4 5.974076 7.256735 7.110335 3,4-Diphenyl-7-methoxycoumarin_RT4 CASNO:33257-76-0 C 22H 16O 3 328.1 9.91 0.46 PA 36:4_RT1 5.441389 6.067399 7.208182 6.995319 7.248482 6.713474 6.079164 7.259316 7.869321 6.487977 7.631962 7.909023 8.121584 7.704858 7.590922 8.032619 8.048454 7.945458 6.015356 5.789543 PA 36:4_RT1 INCHIKEY:BHFZELUUSNGJRP-IUSQWZTCNA-N C 39H 69O 8P 696.5 7.11 0.03 Cyanidin 3-(2''-galloylgalactoside) 7.350967 7.3718 7.04797 7.771955 Cyanidin 3-(2''-galloylgalactoside) INCHIKEY:WUJWGTHCPFBYPP-JJGWWYLGSA-O C 28H 25O 15 601.1 13.64 0.89 Pyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine_RT2 8.083196 7.871202 7.526788 7.958563 7.926369 7.41634 7.95647 7.959257 7.934896 Pyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine_RT2 HMDB:HMDB32499 C 8H 15NS 2 189.1 1.31 0.4 3'-Deoxyoleacein_RT2 7.93219 7.498167 7.937263 8.232003 6.482379 8.011049 6.899046 7.093934 7.028459 6.802217 6.923582 6.417724 8.571472 8.693597 8.527081 7.017447 6.862705 7.33833 7.347908 7.271185 7.077924 6.800605 7.163485 7.380853 3'-Deoxyoleacein_RT2 HMDB:HMDB37494 C 17H 20O 5 304.1 10.14 0 6,3'-Dimethylflavone_RT1 6.874681 6.947953 6.651702 5.921577 7.28076 7.024976 7.388865 6.606477 6.915677 7.480186 6.295373 7.587321 7.389794 6.782196 6,3'-Dimethylflavone_RT1 CASNO:250262-41-0 C 17H 14O 2 250.1 8.73 0 Coproporphyrinogen III_RT2 7.593882 Coproporphyrinogen III_RT2 HMDB:HMDB01261 C 36H 44N 4O 8 660.3 8.34 0.85 MLS000859918-01!Methiothepin mesylate salt_RT2 7.28339 6.777483 6.858103 6.508111 7.648225 6.726943 7.23489 5.941231 7.100812 7.160537 7.267395 6.560742 7.063604 7.134758 6.147655 6.678127 6.507593 6.672206 MLS000859918-01!Methiothepin mesylate salt_RT2 INCHIKEY:CZMDZGZYKOGLJY-UHFFFAOYSA-N C 21H 28N 2O 3S 3 452.1 10.5 0.6 Silica aerogel_RT4 8.204237 8.217808 8.440095 8.381446 7.563414 6.881443 7.189543 8.187032 Silica aerogel_RT4 HMDB:HMDB32503 C 23H 22N 2O 3S 2 438.1 9.43 0.01 Fusaroskyrin_RT1 6.60894 7.166482 6.444572 6.012513 5.765134 8.076926 6.699002 Fusaroskyrin_RT1 HMDB:HMDB34314 C 32H 22O 12 598.1 8.8 0.79 Cys(Trioxidation)-Phe_RT3 7.705972 7.968869 7.77773 7.903331 7.601921 8.179493 7.303837 7.377451 7.595067 7.931569 7.764572 6.702028 8.123325 7.272247 Cys(Trioxidation)-Phe_RT3 INCHIKEY:LBYRGYKTABAIBV-UHFFFAOYSA-N C 12H 16N 2O 6S 316.1 10.18 0.26 18-Carboxy-dinor-LTE4_RT2 6.375004 6.666496 5.653855 7.592418 7.379677 7.554074 7.507614 7.262298 6.92909 7.887439 6.015263 7.030832 6.886673 6.591913 6.871452 7.009056 5.857542 5.597375 7.544946 7.77284 7.58338 18-Carboxy-dinor-LTE4_RT2 HMDB:HMDB12607 C 21H 31NO 7S 441.2 9.14 0 Ophrysanin 7.505871 7.469913 8.305411 7.666751 6.445005 Ophrysanin INCHIKEY:ADNURPZCKUPWPT-POQVSETFSA-O C 23H 21O 14 521.1 9.43 0.01 MLS001333972-01!Nalbuphine hydrochloride hydrate_RT3 5.426275 5.179012 7.500483 6.113214 6.72089 6.60443 MLS001333972-01!Nalbuphine hydrochloride hydrate_RT3 INCHIKEY:IUGXDRGXUYNFHK-QMUVMSGUSA-N C 21H 30ClNO 5 411.2 8.95 0 MLS002153165-01!LY-310,762 hydrochloride_RT1 7.303448 7.208899 6.751036 MLS002153165-01!LY-310,762 hydrochloride_RT1 INCHIKEY:BOCLFQZPFYNVFD-UHFFFAOYSA-N C 24H 28ClFN 2O 2 430.2 7.42 0.57 Cluster of Aceprometazine_RT1 7.557858 5.798145 6.444092 8.152342 7.674574 7.701164 6.306318 6.878534 6.106119 Cluster of Aceprometazine_RT1 CASNO:13461-01-3 C 19H 22N 2OS 326.1 1.42 0.04 Aceprometazine_RT1 7.557858 5.798145 6.444092 7.709221 7.674574 7.435791 6.306318 6.878534 6.106119 Aceprometazine_RT1 CASNO:13461-01-3 C 19H 22N 2OS 326.1 1.42 0.04 Gingerenone C 5.62699 7.686356 6.205335 6.878534 Gingerenone C HMDB:HMDB34720 C 20H 22O 4 326.2 1.43 0.53 Didymocalyxin B_RT5 8.208601 8.206832 7.912735 8.66006 8.321123 6.133179 5.556727 5.977708 7.192058 8.068752 7.883992 8.661724 7.645395 7.456304 6.928036 7.218297 7.001873 5.796071 7.081122 Didymocalyxin B_RT5 INCHIKEY:SYJASFPLLHXQRX-VZZMMMTHSA-N C 28H 22O 7 470.1 9.78 0.02 PC(6:2(2E,4E)/6:2(2E,4E))_RT2 10.06255 9.770308 9.682545 9.372581 9.738998 9.746986 9.581227 8.907954 9.268038 9.447425 9.653152 PC(6:2(2E,4E)/6:2(2E,4E))_RT2 INCHIKEY:VTXPJSLVGYHUPM-VLAOGXOLSA-N C 20H 32NO 8P 445.2 10.09 0.64 2-Amino-N-[4-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]butyl]benzamide_RT1 7.484958 6.480371 7.026326 7.427467 2-Amino-N-[4-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]butyl]benzamide_RT1 CASNO:155289-31-9 C 22H 27N 5OS 409.2 8.7 0.42 Oxmetidine 7.63783 7.40295 7.305113 7.417973 7.442067 7.631367 7.275327 6.982812 6.763168 7.051147 7.225439 7.287105 7.314105 7.210978 7.352164 7.461764 7.781265 7.832197 7.2569 7.016692 6.709394 7.244439 7.227528 7.06725 Oxmetidine HMDB:HMDB41970 C 19H 21N 5O 3S 399.1 10.09 0.35 Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin 7.47897 7.651938 7.21991 8.821749 7.443048 7.66621 6.290728 6.700396 7.065688 7.291859 6.606205 7.108929 Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin HMDB:HMDB40378 C 45H 38O 21 914.2 2.55 0 Chlorpromazine-N-oxide_RT2 7.726184 7.907153 7.883133 7.841604 8.208009 7.815212 8.278701 8.202046 7.907158 8.056643 7.867826 7.99831 8.320098 8.345009 8.056553 8.316612 7.884584 7.470077 Chlorpromazine-N-oxide_RT2 HMDB:HMDB60573 C 17H 19ClN 2OS 334.1 9.75 0.2 2-((4,6-Dimethyl-2-pyrimidinyl)thio)-N-(3-nitrophenyl)acetamide_RT4 8.024745 9.088753 7.826087 8.489676 7.935612 7.471003 6.53305 7.51222 6.17266 5.83753 7.722176 2-((4,6-Dimethyl-2-pyrimidinyl)thio)-N-(3-nitrophenyl)acetamide_RT4 CASNO:298218-02-7 C 14H 14N 4O 3S 318.1 10.89 0.03 Adapalene_RT2 6.796073 7.181165 6.979389 6.828258 7.587287 7.40184 7.533777 7.508642 6.520881 7.466666 7.295109 7.078647 Adapalene_RT2 CASNO:106685-40-9 C 28H 28O 3 412.2 9.14 0 roseoside_RT2 8.070221 8.420858 8.678588 8.011546 7.966809 7.948629 7.728705 7.752989 6.490774 8.705623 8.575092 8.601391 8.264678 8.100533 6.69246 7.961288 5.929774 6.371366 7.630346 7.579503 roseoside_RT2 INCHIKEY:SWYRVCGNMNAFEK-MHXFFUGFSA-N C 19H 30O 8 386.2 2.55 0.28 Fusarochromanone 8.623232 7.996113 8.183752 7.778051 8.152733 7.990813 7.479345 7.45155 6.491293 7.469949 7.651483 7.224757 9.305796 10.3189 9.145916 8.082953 8.350727 8.252166 8.327341 8.000618 8.043755 8.642686 8.223484 8.044463 Fusarochromanone HMDB:HMDB33514 C 15H 20N 2O 4 292.1 9.84 0 MLS002153789-01!Benfluorex hydrochloride23642-66-2_RT4 7.927247 MLS002153789-01!Benfluorex hydrochloride23642-66-2_RT4 INCHIKEY:NLOALSPYZIIXEO-UHFFFAOYSA-N C 19H 21ClF 3NO 2 387.1 13.18 0.34 Xanthotoxol glucoside_RT2 8.491107 Xanthotoxol glucoside_RT2 HMDB:HMDB38626 C 17H 16O 9 364.1 6.12 0.34 Ergonovine 6.045831 5.943236 7.40741 6.230581 5.873831 6.376904 6.678393 5.283304 6.362324 6.884736 Ergonovine HMDB:HMDB15383 C 19H 23N 3O 2 325.2 8.35 0.05 8-Acetylegelolide_RT5 7.464231 8.911183 7.147068 6.866427 7.211036 5.865861 6.881581 6.774763 8.138093 8.793974 8.945507 7.557204 6.501223 7.052373 8-Acetylegelolide_RT5 HMDB:HMDB37772 C 16H 20O 6 308.1 13.07 0.01 Glufosinate_RT1 6.279782 5.890298 7.248618 5.812024 6.297225 6.255549 5.842889 Glufosinate_RT1 CASNO:51276-47-2 C 5H 12NO 4P 181.1 7.25 0.35 Danofloxacin Mesylate_RT3 6.660305 6.278614 7.213463 6.500108 5.014559 5.531256 5.705618 5.632472 6.827483 7.959439 5.838861 Danofloxacin Mesylate_RT3 INCHIKEY:APFDJSVKQNSTKF-FXMYHANSSA-N C 20H 24FN 3O 6S 453.1 9.68 0.18 Hydroxystilbamidine Isethionate_RT1 5.415611 5.508123 6.786856 5.97792 5.943463 6.701694 5.892925 5.932003 7.221664 6.637363 6.974832 6.018802 6.281224 6.842535 7.095975 6.387391 6.864915 Hydroxystilbamidine Isethionate_RT1 HMDB:HMDB15174 C 20H 28N 4O 9S 2 532.1 9.76 0.09 12,13-Dihydro-10-hydroxy-6-N-(1-hydroxymethyl-2-hydroxyethylamino)-13 -(.beta.-d-glucopyranosyl)-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione 6.210396 6.938754 6.439652 6.857221 6.173052 6.255386 7.048213 7.185077 7.047948 6.415869 7.081616 5.368083 7.151146 7.063646 6.819186 7.01319 6.823788 6.95486 7.253568 6.929786 6.241725 6.863117 6.487249 6.795015 12,13-Dihydro-10-hydroxy-6-N-(1-hydroxymethyl-2-hydroxyethylamino)-13 -(.beta.-d-glucopyranosyl)-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione CASNO:188883-97-8 C 29H 28N 4O 10 592.2 10.46 0.17 2-Hydroxy-desipramine glucuronide_RT1 8.516361 8.063999 8.405253 8.385385 8.388433 5.894685 8.744901 8.10903 8.287074 8.117965 9.008512 6.168199 2-Hydroxy-desipramine glucuronide_RT1 HMDB:HMDB60716 C 24H 30N 2O 7 458.2 1.52 0.04 Peonidin 3-rhamnoside 5-glucoside_RT4 7.978436 8.123166 7.427798 7.615185 7.539491 7.120818 7.432333 7.890349 7.937999 7.686705 7.228633 7.456913 6.420611 7.347111 6.457106 Peonidin 3-rhamnoside 5-glucoside_RT4 HMDB:HMDB38090 C 28H 33O 15 609.2 9.75 0.97 N-Nitrosothialdine_RT1 7.342967 6.533888 6.145379 5.604527 5.412984 6.223887 6.5013 5.281762 N-Nitrosothialdine_RT1 HMDB:HMDB31186 C 6H 12N 2OS 2 192 1.5 0 Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-coumaroyl) glucoside] 5-O-malonylglucoside_RT1 7.480803 7.570961 7.413046 7.720357 7.992186 Cyanidin 3-O-[2''-O-(xylosyl)-6''-O-(p-coumaroyl) glucoside] 5-O-malonylglucoside_RT1 INCHIKEY:JKGXHHXZZLNEGD-GWVJAKDCSA-O C 44H 47O 25 975.2 3.02 0.72 Ornithine_RT4 7.121918 7.585197 7.350936 8.263156 8.171394 8.517602 8.206287 8.576841 8.621384 8.853459 7.578483 8.124409 8.297285 7.941181 8.426232 8.210955 8.212428 Ornithine_RT4 HMDB:HMDB00214 C 5H 12N 2O 2 132.1 14.97 0.37 1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+)_RT5 7.888357 7.344118 7.579804 7.563578 7.731589 7.228582 8.5662 1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+)_RT5 HMDB:HMDB35170 C 12H 13N 2O 201.1 7.9 0.25 Biotripyrrin-b_RT9 8.368346 Biotripyrrin-b_RT9 HMDB:HMDB03324 C 25H 27N 3O 6 465.2 8.17 0.85 Pro-Arg 7.740783 7.700586 7.87251 7.764502 7.842159 8.146005 7.680309 7.173124 7.612358 7.994947 7.475729 7.663309 7.970939 8.310444 8.058388 7.974832 8.270638 8.168982 7.881853 7.985078 7.827773 7.907313 7.823637 7.904099 Pro-Arg INCHIKEY:HMNSRTLZAJHSIK-UHFFFAOYSA-N C 11H 21N 5O 3 271.2 10.49 0.01 Ethyl 2-decenoate_RT3 8.008113 Ethyl 2-decenoate_RT3 HMDB:HMDB37329 C 12H 22O 2 198.2 8.52 0.85 Biotripyrrin-b_RT4 9.473644 Biotripyrrin-b_RT4 HMDB:HMDB03324 C 25H 27N 3O 6 465.2 5.68 0.85 Tricin 7-rhamnosyl-(1->2)-galacturonide_RT1 7.699149 8.145558 7.638976 7.660664 8.270519 8.667389 8.093547 7.677088 7.502108 8.130078 7.248606 7.959194 Tricin 7-rhamnosyl-(1->2)-galacturonide_RT1 INCHIKEY:CFWKEIXHBVWGIW-HFENUVLQSA-N C 29H 32O 17 652.2 1.53 0 (3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside_RT5 6.26295 8.18615 6.19243 7.525948 6.290897 6.955336 8.521056 8.202725 8.438605 5.533768 6.882307 7.667079 7.15423 7.946605 (3S,7E,9S)-9-Hydroxy-4,7-megastigmadien-3-one 9-glucoside_RT5 HMDB:HMDB36822 C 19H 30O 7 370.2 14.92 0.01 His-Trp-Arg_RT1 6.426322 7.780016 7.270455 7.052623 6.092585 6.478704 6.533041 6.616384 5.936566 His-Trp-Arg_RT1 INCHIKEY:FWWJVUFXUQOEDM-UHFFFAOYSA-N C 23H 31N 9O 4 497.2 1.45 0.07 PE(6:0/6:0)_RT2 8.014987 PE(6:0/6:0)_RT2 INCHIKEY:PELYUHWUVHDSSU-OAHLLOKOSA-N C 17H 34NO 8P 411.2 6.64 0.34 NCGC00380551-01!(5Z)-4-(carboxymethyl)-5-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethylidene]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid 5.648542 5.68012 6.070677 7.288545 6.967069 6.968633 6.696794 5.85563 6.156066 5.691728 6.052585 NCGC00380551-01!(5Z)-4-(carboxymethyl)-5-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethylidene]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid INCHIKEY:DIRWTXHNLLFBAL-PJTBNZIESA-N C 25H 28O 14 552.1 9.89 0 MLS002153171-01!Sulindac sulfone59864-04-9_RT4 8.474026 8.504198 8.286009 8.482521 7.411504 5.539668 7.74942 7.267378 9.181409 8.512342 8.017461 8.078856 7.513884 7.681975 7.590936 7.580934 7.335038 5.919083 MLS002153171-01!Sulindac sulfone59864-04-9_RT4 INCHIKEY:MVGSNCBCUWPVDA-RQZCQDPDSA-N C 20H 17FO 4S 372.1 15.41 0.29 Pendulin_RT1 7.285864 7.259231 7.226875 7.436389 7.310854 7.720132 7.671765 5.883821 Pendulin_RT1 INCHIKEY:ASCBRLGHWVZBMG-UUXPKHDWSA-N C 24H 26O 12 506.1 6.9 0.06 Piceatannol 4'-galloylglucoside 6.63472 7.198251 7.601435 7.060748 7.128696 8.543575 5.507803 5.076035 7.520919 7.889933 7.077648 7.266403 7.285189 6.951924 Piceatannol 4'-galloylglucoside HMDB:HMDB40862 C 27H 26O 13 558.1 8.55 0.09 Marindinin_RT1 7.437254 5.336284 5.923719 Marindinin_RT1 HMDB:HMDB29504 C 14H 16O 3 232.1 8.65 0.44 Didymocalyxin B_RT1 7.819658 6.217225 8.164462 7.937696 7.947126 Didymocalyxin B_RT1 INCHIKEY:SYJASFPLLHXQRX-VZZMMMTHSA-N C 28H 22O 7 470.1 6.42 0.28 2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium 5.904739 6.395353 5.821326 7.647953 8.796365 7.012452 6.235058 6.996142 6.728488 6.501675 6.193496 2-Carboxy-1-[5-(2-carboxy-1-pyrrolidinyl)-2-hydroxy-2,4-pentadienylidene]pyrrolidinium HMDB:HMDB35173 C 15H 20N 2O 5 308.1 10.3 0.28 Garciduol A_RT3 8.287665 8.427416 8.370508 7.723956 7.710073 7.332997 8.458194 8.437372 8.000305 7.942297 7.669267 7.639388 7.560107 Garciduol A_RT3 HMDB:HMDB41380 C 27H 18O 9 486.1 9.21 0.32 Imidaprilat_RT2 8.693013 8.602801 8.116077 8.187403 8.305068 7.968915 8.232171 8.542278 8.434646 8.719645 7.906871 7.92523 Imidaprilat_RT2 HMDB:HMDB41908 C 18H 23N 3O 6 377.2 9.22 0.81 16alpha,17beta-Estriol 17-(beta-D-glucuronide)_RT4 8.527591 9.292297 8.260416 7.934667 7.322339 8.825614 8.546958 7.858018 7.580434 16alpha,17beta-Estriol 17-(beta-D-glucuronide)_RT4 INCHIKEY:CZGFLAQOJPXVRV-FLVROIOLSA-M C 24H 31O 9 463.2 7.5 0.76 Procyanidin C1_RT4 7.651982 Procyanidin C1_RT4 CASNO:37064-30-5 C 45H 38O 18 866.2 14.92 0.34 DGTS 40:8_RT1 7.389018 7.460759 8.569423 DGTS 40:8_RT1 INCHIKEY:MSQDVLHJTQARFE-AHFUBJAYSA-N C 50H 81NO 7 807.6 14.82 0.32 MLS001157768-01!(2S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide_RT3 6.279236 6.968991 7.723296 7.510076 6.916036 7.559848 5.938195 6.170956 6.257588 7.125134 6.680246 6.973815 MLS001157768-01!(2S)-N-(5-chloro-2,4-dimethoxyphenyl)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide_RT3 INCHIKEY:YTCNSNZHGOIWAK-HNNQXCQYSA-N C 23H 23ClN 2O 8 490.1 10.22 0 Lenticin_RT2 5.565152 6.093235 7.385488 7.101853 5.638404 7.268081 7.755343 7.796824 6.992679 7.483427 5.329521 5.245671 7.048909 7.065341 5.855339 7.694636 7.982833 7.960996 Lenticin_RT2 HMDB:HMDB61115 C 14H 18N 2O 2 246.1 13.17 0 Oxonantenine_RT1 7.435549 Oxonantenine_RT1 HMDB:HMDB33367 C 19H 13NO 5 335.1 7.36 0.34 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate_RT2 5.641152 8.053402 5.349258 NCGC00380582-01![(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate_RT2 INCHIKEY:YPFUHFNAEWURDN-ZKPBLSLZSA-N C 28H 28O 14 588.1 10.62 0.39 NCGC00347452-02!4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid 6.162341 5.578161 5.520545 6.624712 7.209008 6.815797 6.767 5.587644 5.625772 7.233006 7.08748 6.946467 NCGC00347452-02!4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid INCHIKEY:UULGWGARYDGVBM-UHFFFAOYSA-N C 31H 34O 10 566.2 7.66 0 Isocytisoside 2''-O-glucoside_RT3 8.278927 7.930986 7.960017 7.532073 7.889361 Isocytisoside 2''-O-glucoside_RT3 INCHIKEY:SOCPNUFNLVWPOH-TTZGPIEASA-N C 28H 32O 15 608.2 8.46 0.13 N1,N10-Diferuloylspermidine_RT4 8.061835 6.969795 6.494545 5.447626 N1,N10-Diferuloylspermidine_RT4 HMDB:HMDB33471 C 27H 35N 3O 6 497.3 8.76 0 MLS000028736-01!(+)-ISOPROTERENOL (+)-BITARTRATE SALT_RT1 6.394826 8.769076 6.060977 MLS000028736-01!(+)-ISOPROTERENOL (+)-BITARTRATE SALT_RT1 INCHIKEY:LBOPECYONBDFEM-RFVHGSKJSA-N C 15H 23NO 9 361.1 7.26 0.1 Asn-Gln_RT1 7.288849 7.577649 Asn-Gln_RT1 INCHIKEY:QCWJKJLNCFEVPQ-UHFFFAOYSA-N C 9H 16N 4O 5 260.1 9.43 0.01 Diferuloylputrescine_RT2 5.148893 7.622279 7.689042 7.709955 7.584957 7.709198 7.365275 6.288049 6.833814 6.212172 5.140973 7.572793 7.632732 7.338893 7.904108 7.568803 7.503177 Diferuloylputrescine_RT2 HMDB:HMDB33468 C 24H 28N 2O 6 440.2 8.5 0 Vesnarinone 5.899572 6.305648 7.111229 7.986032 8.121538 6.499789 6.852976 6.782456 5.837551 Vesnarinone HMDB:HMDB42059 C 22H 25N 3O 4 395.2 8.7 0.32 PS(18:3(9Z,12Z,15Z)/0:0)_RT2 7.507962 6.927056 7.647687 PS(18:3(9Z,12Z,15Z)/0:0)_RT2 INCHIKEY:JHARNNCEHJWSFF-VWUOWRRBSA-N C 24H 42NO 9P 519.3 10.49 0.21 Oxypinnatanine_RT2 6.959809 7.059463 5.766371 7.172926 7.030747 7.376208 6.252397 5.679975 7.51065 6.484046 6.771044 6.281169 7.030515 7.281848 7.725317 7.033367 8.111469 7.015725 7.450418 7.313506 7.167863 Oxypinnatanine_RT2 HMDB:HMDB29403 C 10H 16N 2O 6 260.1 9.68 0.01 15-deoxy-delta-12,14-PGA2_RT1 6.499957 6.346436 6.613454 7.003155 6.376829 6.701543 6.17424 7.554567 6.190573 5.636539 5.49062 7.100255 7.150723 6.629479 6.56833 7.025834 6.984132 5.697996 7.432847 6.311012 6.447513 5.606398 15-deoxy-delta-12,14-PGA2_RT1 INCHIKEY:BHHHGDAJJMEHST-NBIYZLHXSA-N C 20H 28O 3 316.2 1.44 0.02 Azidocillin_RT3 7.733778 7.809641 8.108737 9.016885 7.964052 7.40462 8.042945 8.014472 7.97837 8.333682 8.112066 8.227405 8.323372 7.277078 8.197649 7.781577 Azidocillin_RT3 HMDB:HMDB15685 C 16H 17N 5O 4S 375.1 10.13 0.42 MLS001076859-01! 7.359139 7.404878 7.913571 7.523041 7.585245 MLS001076859-01! INCHIKEY:DWHHXZAZGAWQDF-HKFHSAMXSA-N C 21H 20FN 3O 2S 397.1 8.34 0.51 Diphenyl disulfide_RT1 9.82267 9.383432 9.894427 8.919831 8.727037 8.946773 8.318097 7.923034 9.640323 9.554159 9.738636 9.881495 9.854568 9.269988 9.129626 9.023996 8.991734 8.854712 Diphenyl disulfide_RT1 HMDB:HMDB31823 C 12H 10S 2 218 9.04 0.66 PS(14:1(9Z)/0:0)_RT1 6.180657 6.041272 6.822497 6.532842 6.420721 6.185641 7.825421 7.828773 7.772478 8.007899 8.500113 8.266998 6.993975 5.704466 6.550826 5.797396 6.402717 7.631203 7.346089 7.567309 7.603499 7.577203 7.606107 PS(14:1(9Z)/0:0)_RT1 INCHIKEY:NPKANCOBLRPFQN-WIJVFFIESA-N C 20H 38NO 9P 467.2 1.37 0 Cluster of Flurazepam, 2-hydroxyethyl-_RT3 7.75366 8.169094 8.35022 7.894952 8.153238 8.194941 5.770884 8.304353 5.873952 7.668208 5.173109 6.251475 9.180098 7.87341 8.725762 8.44519 8.265804 8.354986 6.439832 8.560428 6.497423 7.281687 Cluster of Flurazepam, 2-hydroxyethyl-_RT3 CASNO:20971-53-3 C 17H 14ClFN 2O 2 332.1 9.63 0.05 Flurazepam, 2-hydroxyethyl-_RT3 7.221311 8.066128 7.496962 Flurazepam, 2-hydroxyethyl-_RT3 CASNO:20971-53-3 C 17H 14ClFN 2O 2 332.1 9.63 0.13 Laurencenone A 7.75366 8.117127 8.031565 7.894952 8.153238 8.097782 8.304353 5.873952 7.668208 5.173109 6.251475 9.180098 7.87341 8.725762 8.44519 8.265804 8.354986 6.439832 8.560428 6.497423 7.281687 Laurencenone A INCHIKEY:BFXIVAVXVMGWII-CNSWMUILSA-N C 15H 22BrClO 332.1 11.06 0.06 Bis-gamma-glutamylcysteinylbis-beta-alanine_RT2 7.033213 6.961331 6.39045 6.197742 6.028763 6.061873 7.631454 5.783451 Bis-gamma-glutamylcysteinylbis-beta-alanine_RT2 HMDB:HMDB29413 C 22H 36N 6O 12S 2 640.2 7.11 0.41 (6E,8E)-4,6,8-Megastigmatriene_RT1 7.524795 (6E,8E)-4,6,8-Megastigmatriene_RT1 HMDB:HMDB35180 C 13H 20 176.2 1.41 0.34 Linden ether_RT6 8.962443 8.905915 8.988966 9.103173 9.258415 9.417386 9.450047 9.150478 9.068754 9.020915 8.934374 8.89689 8.986513 9.196639 8.951444 8.955916 8.81003 8.985736 Linden ether_RT6 HMDB:HMDB37561 C 10H 14O 150.1 17.05 0.04 2,5-Dimethoxy-5'-fluoro-2'-hydroxychalcone 5.599095 5.668294 7.315169 7.192822 7.18049 8.061565 7.958952 7.938257 6.513843 5.171322 5.290246 8.014908 8.148204 7.776963 7.361669 6.723664 8.023035 2,5-Dimethoxy-5'-fluoro-2'-hydroxychalcone CASNO:1228592-82-2 C 17H 15FO 4 302.1 7.49 0.01 4-[5-Phenyl-3-(trifluoromethyl)-1H-pyrazol-1-yl] benzenesulfonamide_RT1 7.166029 7.208103 6.254539 7.328355 6.862659 6.963717 7.453043 7.274508 6.737093 7.321853 7.365461 7.726339 6.462738 7.051674 6.996503 7.305908 6.668679 6.23242 6.026114 5.552278 4-[5-Phenyl-3-(trifluoromethyl)-1H-pyrazol-1-yl] benzenesulfonamide_RT1 CASNO:170569-87-6 C 16H 12F 3N 3O 2S 367.1 7.16 0.08 3-Caffeoylpelargonidin 5-glucoside_RT2 8.352407 8.546762 8.561897 8.023237 8.228725 5.786726 7.025777 7.421932 3-Caffeoylpelargonidin 5-glucoside_RT2 HMDB:HMDB38087 C 30H 27O 13 595.1 12.92 0 Apiole_RT3 7.025692 6.966517 6.815665 7.189699 6.675519 6.425858 6.037544 6.420995 6.356335 5.632157 5.664286 Apiole_RT3 HMDB:HMDB33776 C 12H 14O 4 222.1 8.2 0 DGTS 39:9_RT2 7.546192 DGTS 39:9_RT2 INCHIKEY:GTOZNTAGCZGUDC-VWAQNTKKSA-N C 49H 77NO 7 791.6 6.64 0.34 4,7-Didehydroneophysalin B_RT1 7.511863 4,7-Didehydroneophysalin B_RT1 HMDB:HMDB39695 C 28H 28O 9 508.2 6.42 0.34 (2S)-5,7,3',4'-Tetrahydroxyflavanone 7-(6-galloylglucoside)_RT2 7.446689 (2S)-5,7,3',4'-Tetrahydroxyflavanone 7-(6-galloylglucoside)_RT2 INCHIKEY:SHPCBRSOJXQRDY-MTZURCGYSA-N C 28H 26O 15 602.1 12.67 0.34 PA(22:0/20:0)_RT1 7.997319 PA(22:0/20:0)_RT1 INCHIKEY:MDOPFLDLGOKGFL-VZUYHUTRSA-N C 45H 89O 8P 788.6 13.94 0.34 MLS001141072-01!(2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(2-ethylphenyl)-5-oxopyrrolidine-2-carboxamide_RT3 5.100276 6.627438 6.198529 7.418851 6.616998 6.034656 5.268948 4.920342 5.769058 6.823444 5.54241 6.482081 MLS001141072-01!(2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(2-ethylphenyl)-5-oxopyrrolidine-2-carboxamide_RT3 INCHIKEY:VGHLOPVTFSOVQA-CISYCMJJSA-N C 23H 24N 2O 6 424.2 9.23 0.05 MLS000862196-01!BW 723C86_RT2 7.554066 7.081557 7.838987 7.642541 7.617559 7.121661 MLS000862196-01!BW 723C86_RT2 INCHIKEY:PYJBJMIBANAOFJ-UHFFFAOYSA-N C 16H 19ClN 2OS 322.1 10.01 0.4 Fenoxanil 6.546534 6.942027 7.899574 7.120035 6.306656 Fenoxanil CASNO:115852-48-7 C 15H 18Cl 2N 2O 2 328.1 9.29 0.02 Zanthodioline_RT2 8.161142 7.745202 8.012024 8.316397 7.686764 8.191602 5.783209 6.804307 6.516292 6.045309 5.701291 8.46038 8.389816 8.412399 7.986886 8.150441 8.103201 6.351536 7.098101 7.097488 6.924357 6.65879 6.392616 Zanthodioline_RT2 HMDB:HMDB31929 C 16H 19NO 5 305.1 10.24 0 Methyl trans-p-methoxycinnamate_RT2 5.607821 5.385102 7.447067 6.627609 5.975412 6.420588 5.533515 5.590298 5.662745 6.421982 7.895364 6.658647 7.116958 7.036743 Methyl trans-p-methoxycinnamate_RT2 HMDB:HMDB30752 C 11H 12O 3 192.1 2.71 0.36 PC(7:0/0:0) 7.115509 6.95095 7.23074 6.252133 6.314506 7.232231 6.928381 7.60607 7.399133 6.724917 6.688464 6.299862 6.013449 5.902703 7.462969 PC(7:0/0:0) INCHIKEY:RGIOGDXWJBHLCU-CQSZACIVSA-N C 15H 32NO 7P 369.2 8.24 0 2-Octyl-4-propylthiazole 6.267555 5.731193 7.387565 7.001943 6.763993 6.768701 7.772263 7.988508 7.650433 2-Octyl-4-propylthiazole HMDB:HMDB40114 C 14H 25NS 239.2 1.33 0.13 Fisetinidol-4beta-ol 3,4,7,3',4'-pentamethyl ether 7.031179 6.730719 6.489363 5.755204 6.797004 7.335574 6.732756 6.644978 6.127967 6.760404 6.297772 6.412227 7.418447 8.647094 6.996021 7.607823 7.397381 7.323505 7.062717 7.105461 7.170287 6.95016 6.35674 6.44575 Fisetinidol-4beta-ol 3,4,7,3',4'-pentamethyl ether INCHIKEY:RCABCWRSNHSFDC-HSALFYBXSA-N C 20H 24O 6 360.2 9.52 0.02 3'-Hydroxydihydrodaidzein_RT2 8.066094 7.945885 7.7357 7.641777 7.62593 7.402423 6.605945 5.514776 6.388859 6.077237 7.594993 6.502175 7.409791 6.255432 5.39589 5.273528 7.333097 6.55351 5.905758 3'-Hydroxydihydrodaidzein_RT2 HMDB:HMDB41656 C 15H 12O 5 272.1 8.1 0 Met-Met-Arg_RT1 5.176001 7.002698 5.934618 6.753606 6.536172 6.729361 Met-Met-Arg_RT1 INCHIKEY:OXIWIYOJVNOKOV-UHFFFAOYSA-N C 16H 32N 6O 4S 2 436.2 8.96 0 NCGC00160268-01!3-(4-Methyl-thiazol-2-yl)-7-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-chromen-4-one 7.278552 7.243393 7.222248 7.451782 7.299629 7.635968 6.272629 6.852634 7.397557 6.958401 7.947776 7.661505 7.798519 6.577857 6.1377 6.181582 NCGC00160268-01!3-(4-Methyl-thiazol-2-yl)-7-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-chromen-4-one INCHIKEY:KPYJUZGASBQBNI-OAIGWWADSA-N C 19H 19NO 8S 421.1 9.51 0 8,12-dihydroxy-11-chloro-5Z,9Z,14Z,17Z-eicosatetraenoic acid_RT1 8.603976 8.451454 8.634151 8.509445 7.092751 8.243455 7.50968 6.627535 6.935375 7.173763 8,12-dihydroxy-11-chloro-5Z,9Z,14Z,17Z-eicosatetraenoic acid_RT1 INCHIKEY:HJEQDKXCQTVINQ-SVPNRNRPSA-N C 20H 31ClO 4 370.2 1.43 0 Cluster of NCGC00347589-02![(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy-6-[[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxymethyl]oxan-3-yl] 2-phenylacetate_RT2 7.441597 7.6395 7.894018 7.156891 7.76056 7.886333 8.007572 8.099911 7.924888 8.00342 7.700093 Cluster of NCGC00347589-02![(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy-6-[[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxymethyl]oxan-3-yl] 2-phenylacetate_RT2 INCHIKEY:AIFVFVGRWAMEBM-GSQIWVKLSA-N C 30H 30O 13 598.2 10.21 0.14 NCGC00347589-02![(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy-6-[[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxymethyl]oxan-3-yl] 2-phenylacetate_RT2 7.441597 7.6395 7.894018 7.156891 7.76056 7.886333 8.007572 8.099911 7.924888 8.00342 7.700093 NCGC00347589-02![(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy-6-[[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxymethyl]oxan-3-yl] 2-phenylacetate_RT2 INCHIKEY:AIFVFVGRWAMEBM-GSQIWVKLSA-N C 30H 30O 13 598.2 10.21 0.14 Phloretin 3',5'-Di-C-glucoside_RT3 7.924888 8.00342 7.700093 Phloretin 3',5'-Di-C-glucoside_RT3 INCHIKEY:WAWHTTXPRUWFCZ-WKKNATGFSA-N C 27H 34O 15 598.2 9.99 0.51 3alpha,4,5,7alpha-Tetrahydro-5-hydroxy-1H-isoindole-1,3(2H)-dione_RT1 5.375911 5.375587 5.61033 7.111065 6.523091 7.0246 7.013808 5.167487 6.237691 6.837796 7.172348 6.61404 6.776739 6.914972 3alpha,4,5,7alpha-Tetrahydro-5-hydroxy-1H-isoindole-1,3(2H)-dione_RT1 HMDB:HMDB34887 C 8H 9NO 3 167.1 2.66 0.06 Etoricoxib 8.072767 8.16727 7.95649 8.208981 7.925656 7.915781 7.746532 7.069031 7.746812 7.449365 6.766696 7.13597 8.249796 8.109685 8.090306 7.775203 7.766243 7.683989 7.82933 7.81737 7.428319 Etoricoxib HMDB:HMDB15565 C 18H 15ClN 2O 2S 358.1 8.27 0 Quercetin 3,4'-dimethyl ether_RT7 7.066406 7.759897 7.673303 7.493859 7.368315 7.6061 7.490319 7.657727 6.55437 7.378368 5.755824 Quercetin 3,4'-dimethyl ether_RT7 INCHIKEY:ZSPZNFOLWQEVQJ-UHFFFAOYSA-N C 17H 14O 7 330.1 9.02 0 2-Methylvaleric acid_RT4 9.419024 2-Methylvaleric acid_RT4 CASNO:97-61-0 C 6H 12O 2 116.1 27.26 0.85 Acipimox_RT1 8.011533 8.163138 Acipimox_RT1 CASNO:51037-30-0 C 6H 6N 2O 3 154 9.86 0.8 Aloenin_RT2 7.991089 5.627832 6.983062 Aloenin_RT2 CASNO:38412-46-3 C 19H 22O 10 410.1 8.87 0 4-Hydroxy-7-trifluoromethyl-3-quinolinecarboxylic acid 6.577642 8.104192 6.555296 7.661698 8.17829 7.474943 6.730615 7.024571 4-Hydroxy-7-trifluoromethyl-3-quinolinecarboxylic acid CASNO:574-92-5 C 11H 6F 3NO 3 257 3.04 0.19 Miglitol_RT2 7.645418 7.781596 7.721255 7.77071 7.590466 8.587016 7.553822 8.186252 8.605955 7.713555 7.919727 7.811115 7.754326 7.465934 Miglitol_RT2 HMDB:HMDB14634 C 8H 17NO 5 207.1 1.61 0.34 MLS001140783-01!_RT6 7.253927 7.665833 7.248051 7.739557 7.456326 7.453586 6.910048 7.109664 6.730949 7.513398 7.389824 7.470484 MLS001140783-01!_RT6 INCHIKEY:DMSRUJBXNPIECM-BVOOQYFDSA-N C 32H 30FN 5O 4 567.2 8.74 0 Thiodiacetic acid 7.466054 7.381327 7.278819 7.385934 7.447973 7.156448 7.318115 7.151946 7.371595 7.168063 6.892254 7.040173 7.223677 7.133732 7.381283 7.290269 7.435457 7.368036 7.339881 7.14753 7.165944 7.147629 7.124458 6.868686 Thiodiacetic acid HMDB:HMDB42032 C 4H 6O 4S 150 9.64 0.02 N-palmitoyl-phosphoethanolamine 7.899127 7.138646 6.862899 7.657691 7.261936 6.630486 7.809805 8.195983 7.606603 7.072704 6.391646 N-palmitoyl-phosphoethanolamine HMDB:HMDB59630 C 18H 38NO 5P 379.2 7.68 0.25 Capecitabine (Xeloda)_RT4 9.36979 8.881401 9.683352 Capecitabine (Xeloda)_RT4 INCHIKEY:GAGWJHPBXLXJQN-GMTLJSCSSA-N C 15H 22FN 3O 6 359.1 11.7 0.67 3'-Hydroxy-T2 Toxin_RT1 6.424087 6.125757 6.512125 7.037708 6.474264 7.863184 6.459507 6.554063 6.188641 6.299698 6.644624 6.909833 6.919532 7.240384 6.61421 3'-Hydroxy-T2 Toxin_RT1 HMDB:HMDB36601 C 24H 34O 10 482.2 8.83 0.12 Viscumneoside V 8.316715 Viscumneoside V INCHIKEY:HUBUCUOTSSVULF-WPWLPRNLSA-N C 32H 40O 19 728.2 9.79 0.34 N-METHYL-L-GLUTAMATE_RT9 8.976476 8.690165 9.877232 10.02794 10.0574 8.880442 8.399586 10.62193 9.978476 10.27728 10.28991 10.26248 9.923293 8.134154 N-METHYL-L-GLUTAMATE_RT9 INCHIKEY:XLBVNMSMFQMKEY-BYPYZUCNSA-N C 6H 11NO 4 161.1 9.03 0.01 Miglitol_RT6 8.617438 8.497156 8.353879 8.848997 8.218535 8.548034 7.357598 5.873646 8.460879 8.096309 7.179159 7.865744 8.474462 8.154736 7.901961 6.569276 6.458364 8.111076 7.883412 7.990408 7.905885 5.88699 Miglitol_RT6 HMDB:HMDB14634 C 8H 17NO 5 207.1 12.31 0.08 1-Isothiocyanato-3-phenylpropane_RT5 7.220771 7.257634 8.512289 1-Isothiocyanato-3-phenylpropane_RT5 HMDB:HMDB38444 C 10H 11NS 177.1 10.78 0.33 Phenyl acetate_RT4 7.656082 8.241078 6.464121 8.113239 7.791285 7.968182 8.81825 8.900066 8.550694 8.279124 9.105482 8.005744 7.244155 7.95305 7.799385 8.156638 8.095881 7.877242 8.764892 8.867064 8.698498 7.962411 7.607264 8.490523 Phenyl acetate_RT4 HMDB:HMDB40733 C 8H 8O 2 136.1 9.34 0.04 Lithol Rubine 7.374034 7.119596 7.407948 Lithol Rubine HMDB:HMDB41567 C 18H 14N 2O 6S 386.1 9.63 0.11 Neodiospyrin_RT2 7.196363 7.268816 7.234012 7.331367 7.280376 Neodiospyrin_RT2 HMDB:HMDB29538 C 22H 14O 6 374.1 7.71 0 Gallagic acid 5.39034 5.674269 7.314373 5.511497 7.805727 6.746817 6.576252 5.897546 6.636909 6.89514 7.082763 7.573282 8.467509 8.154919 8.037878 7.593475 Gallagic acid HMDB:HMDB29275 C 28H 12O 16 604 14.82 0 Sulfacytine 7.679307 7.443873 7.738556 7.415284 7.481767 6.971625 7.701095 7.119543 7.344011 7.510276 7.044691 7.278512 Sulfacytine HMDB:HMDB15412 C 12H 14N 4O 3S 294.1 11.52 0 1-O-E-Cinnamoyl-(6-arabinosylglucose)_RT1 5.26396 7.02766 5.745821 1-O-E-Cinnamoyl-(6-arabinosylglucose)_RT1 HMDB:HMDB30294 C 20H 26O 11 442.1 7.49 0.42 Cyclothiazide_RT1 7.161998 7.433094 6.937985 7.632858 7.430943 6.922672 6.223557 5.685161 6.232086 7.103674 7.738274 7.194167 7.228078 6.799467 7.62316 6.312262 6.689779 6.922369 6.957607 5.973972 Cyclothiazide_RT1 CASNO:2259-96-3 C 14H 16ClN 3O 4S 2 389 9.64 0 Neoacrimarine K_RT2 7.918809 7.696195 7.986475 7.705938 7.725202 7.688037 7.971788 7.956506 8.064325 7.463618 7.677474 7.170594 7.16931 7.865223 7.681155 7.879534 7.829501 7.621324 7.342056 7.41445 7.283589 7.035396 7.428637 7.424933 Neoacrimarine K_RT2 HMDB:HMDB33192 C 31H 29NO 9 559.2 10.68 0.02 Okanin 4-methyl ether 3'-(6''-acetylglucoside)_RT5 7.404017 7.524584 7.968596 7.801708 Okanin 4-methyl ether 3'-(6''-acetylglucoside)_RT5 INCHIKEY:XXOXVVPQGPERBF-ZDGYPDRMSA-N C 24H 26O 12 506.1 10.29 0.59 N-Methyl-14-O-demethylepiporphyroxine 8.381552 6.841569 8.088387 6.827233 8.597733 N-Methyl-14-O-demethylepiporphyroxine HMDB:HMDB30171 C 20H 21NO 6 371.1 10.3 0.6 LysoPC(18:4(6Z,9Z,12Z,15Z))_RT1 7.16203 5.363653 LysoPC(18:4(6Z,9Z,12Z,15Z))_RT1 HMDB:HMDB10389 C 26H 46NO 7P 515.3 7.18 0.37 BMS-196087-MA omapatrilat metabolite, methyl acrylate derivative_RT2 5.821981 6.734476 5.959184 6.331787 5.877684 6.546867 7.091655 6.417384 7.173037 6.911538 BMS-196087-MA omapatrilat metabolite, methyl acrylate derivative_RT2 CASNO:959065-58-8 C 13H 16O 4S 268.1 8.72 0.35 Ethyl aconitate_RT2 9.04685 9.147622 9.115997 9.314637 9.290277 9.16649 8.830235 8.708418 8.774645 8.795564 8.624595 8.743385 8.830356 9.117765 8.964951 9.083962 9.230202 9.129853 8.906935 8.669287 8.903723 8.806816 8.736774 8.782648 Ethyl aconitate_RT2 HMDB:HMDB40275 C 8H 10O 6 202 10.61 0 Petasalbin_RT6 8.438398 Petasalbin_RT6 HMDB:HMDB35639 C 15H 22O 2 234.2 18.66 0.85 14-hydroxyclarithromycin 7.510975 14-hydroxyclarithromycin HMDB:HMDB61019 C 38H 69NO 14 763.5 7.16 0.34 Cyclobrassinin sulfoxide_RT4 7.9827 Cyclobrassinin sulfoxide_RT4 HMDB:HMDB38570 C 11H 10N 2OS 2 250 16.04 0.34 Nicotinic acid mononucleotide 6.499188 6.162514 6.356449 6.49706 7.105855 7.225076 6.178424 Nicotinic acid mononucleotide HMDB:HMDB01132 C 11H 16NO 9P 337.1 10.43 0.5 Microsclerodermin M 6.589993 6.704295 7.005888 6.400393 6.745161 7.233678 Microsclerodermin M INCHIKEY:QHVAQCHLFYOGDB-WMCSLGIDSA-N C 44H 54N 8O 12 886.4 8.52 0.46 1-Isothiocyanato-8-(methylthio)octane_RT2 7.508907 7.601535 8.088382 8.073155 7.675849 1-Isothiocyanato-8-(methylthio)octane_RT2 HMDB:HMDB38447 C 10H 19NS 2 217.1 4.74 0.48 Ethyl aconitate_RT6 8.190838 8.346904 8.130497 8.470724 Ethyl aconitate_RT6 HMDB:HMDB40275 C 8H 10O 6 202 14.06 0.23 3,5-Diiodo-L-tyrosine_RT1 7.355102 3,5-Diiodo-L-tyrosine_RT1 CASNO:300-39-0 C 9H 9I 2NO 3 432.9 17.96 0.34 Calenduloside E 7.214216 7.116356 7.387094 6.795009 7.276947 7.573543 7.530009 7.598663 7.442433 6.907065 6.567997 6.935116 Calenduloside E HMDB:HMDB40851 C 36H 56O 9 632.4 1.47 0 5(6)-Pentyl-1,4-dioxan-2-one_RT1 7.32318 7.203433 7.483476 7.454966 7.673535 7.761836 6.225976 6.18241 7.309097 7.197939 6.95814 7.049175 7.705566 7.667789 7.400734 7.258321 8.042034 8.010653 7.243406 7.231061 7.203232 7.501141 7.546892 7.498775 5(6)-Pentyl-1,4-dioxan-2-one_RT1 HMDB:HMDB37146 C 18H 32O 6 344.2 1.44 0.01 NSC 23766 6.825024 7.010902 7.400301 6.654026 7.31296 6.957539 6.874278 5.879793 7.60407 6.8116 5.616946 6.884902 7.786173 7.766715 7.770591 7.239461 6.856745 6.789062 7.344211 7.147916 7.469956 7.223184 6.893711 6.673302 NSC 23766 CASNO:1177865-17-6 C 24H 35N 7 421.3 1.43 0.06 Fumitremorgin C 8.011502 8.233419 8.415377 8.280656 8.307899 8.406085 7.281805 8.081141 8.27931 8.25944 7.844965 7.806677 7.278521 6.42562 6.396061 Fumitremorgin C HMDB:HMDB38642 C 22H 25N 3O 3 379.2 8.59 0 2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside_RT5 8.305152 2'-Methoxy-3-(2,4-dihydroxyphenyl)-1,2-propanediol 4'-glucoside_RT5 HMDB:HMDB39473 C 16H 24O 9 360.1 12.68 0.34 Kinetensin 1-7 5.79891 7.271463 7.035014 6.808779 Kinetensin 1-7 HMDB:HMDB12984 C 41H 65N 15O 9 911.5 1.19 0.06 Gossypetin 8-glucoside 3-sulfate_RT2 6.175932 6.271632 6.778511 6.000277 7.161697 7.714709 7.953014 7.507177 7.457646 5.69227 6.297796 7.410431 7.84551 7.436293 6.916495 7.525721 7.794833 7.146939 8.088534 7.721485 7.020017 7.797717 7.329468 Gossypetin 8-glucoside 3-sulfate_RT2 HMDB:HMDB37751 C 21H 20O 16S 560 11.04 0.01 2-Hexyl-3-phenyl-2-propenal_RT6 8.295836 8.396632 8.614916 8.142727 7.624588 8.225695 8.189102 8.242638 7.283244 2-Hexyl-3-phenyl-2-propenal_RT6 HMDB:HMDB31736 C 15H 20O 216.2 17.67 0 1,8-Octanedithiol_RT11 8.611267 8.590784 8.381904 8.33199 8.61907 8.251144 8.326201 8.438807 8.08933 8.455348 8.455719 8.361241 1,8-Octanedithiol_RT11 HMDB:HMDB40348 C 8H 18S 2 178.1 23.81 0.13 Artabsinolide D 6.141633 5.982209 6.796469 6.85939 6.918999 7.887312 7.176373 6.224648 6.103405 5.80076 6.839336 Artabsinolide D HMDB:HMDB34941 C 15H 22O 5 282.1 8.59 0.03 Arjunone_RT4 5.177959 8.540586 5.359973 Arjunone_RT4 INCHIKEY:ZCMZJXOFFVFREZ-UHFFFAOYSA-N C 19H 20O 6 344.1 3.6 0.24 6-C-Glucopyranosylpilloin_RT2 7.694454 8.238948 6-C-Glucopyranosylpilloin_RT2 INCHIKEY:AADKXIMJEZKHCG-CBIHESCMSA-N C 23H 24O 11 476.1 9.77 0.39 Norophthalmic acid_RT1 7.280966 7.307159 Norophthalmic acid_RT1 HMDB:HMDB05766 C 10H 17N 3O 6 275.1 8.35 0 5,2'-Dihydroxy-3,6,7,8,4',5'-hexamethoxyflavone_RT4 6.38849 6.226556 5.886876 8.425838 5.390514 7.146318 5.797008 7.048182 6.404921 5,2'-Dihydroxy-3,6,7,8,4',5'-hexamethoxyflavone_RT4 INCHIKEY:LQWYACWFYYOVGS-UHFFFAOYSA-N C 21H 22O 10 434.1 10.58 0.1 2,3-Butanediol glucoside_RT1 8.593618 7.805915 2,3-Butanediol glucoside_RT1 HMDB:HMDB40822 C 10H 20O 7 252.1 5.79 0.41 N-(1-Deoxy-1-fructosyl)threonine_RT5 8.394601 7.910631 8.84428 8.220053 N-(1-Deoxy-1-fructosyl)threonine_RT5 HMDB:HMDB37843 C 10H 19NO 8 281.1 10.23 0.89 2-(2-Chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione 5.746735 6.168481 7.061083 7.206511 6.917499 7.072292 7.095047 7.777846 7.9433 2-(2-Chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione CASNO:99105-77-8 C 14H 13ClO 5S 328 9.97 0.22 Niacinamide_RT6 8.676348 8.043051 Niacinamide_RT6 CASNO:98-92-0 C 6H 6N 2O 122 13.77 0.38 2,2,4,4-Tetramethyl-6-(1-oxobutyl)-1,3,5-cyclohexanetrione 8.697536 7.16494 2,2,4,4-Tetramethyl-6-(1-oxobutyl)-1,3,5-cyclohexanetrione HMDB:HMDB33197 C 14H 20O 4 252.1 0.73 0.37 PC(16:0/18:2(2E,4E))_RT5 5.920433 5.445038 8.475554 8.489315 7.609545 8.403142 7.96572 6.994698 8.389664 8.089908 6.418478 PC(16:0/18:2(2E,4E))_RT5 INCHIKEY:CFORBWCMGILWNN-ONIHBDGASA-N C 42H 80NO 8P 757.6 8.9 0.46 1,2,4,5-Tetrathiane_RT2 7.494287 7.654657 7.737817 7.888661 1,2,4,5-Tetrathiane_RT2 HMDB:HMDB31185 C 2H 4S 4 155.9 16.29 0.15 Niacinamide_RT7 8.190619 8.643549 8.04851 8.082246 8.324944 Niacinamide_RT7 CASNO:98-92-0 C 6H 6N 2O 122 14.83 0.08 Ethyl aconitate_RT7 6.934313 6.919165 8.107754 6.056716 8.374557 5.419815 7.541347 6.4578 Ethyl aconitate_RT7 HMDB:HMDB40275 C 8H 10O 6 202 17.21 0.06 5-OXO-D-PROLINE_RT9 8.050426 7.700435 5-OXO-D-PROLINE_RT9 INCHIKEY:ODHCTXKNWHHXJC-UHFFFAOYSA-N C 5H 7NO 3 129 13.55 0.4 5-L-Glutamyl-taurine 7.161919 7.473948 7.021444 7.329665 7.249094 7.568132 7.478639 7.316152 7.898272 7.542157 7.574948 7.718861 7.034882 7.144534 7.097137 7.651124 7.813178 7.621258 7.112816 7.260766 7.330032 7.57401 7.525156 7.4161 5-L-Glutamyl-taurine HMDB:HMDB04195 C 7H 14N 2O 6S 254.1 10.19 0.06 Baicalein 6-methyl ether 7-glucoside_RT2 8.090277 7.279336 Baicalein 6-methyl ether 7-glucoside_RT2 INCHIKEY:RQZJKRNQAPBBAP-PHBXNUNNSA-N C 22H 22O 10 446.1 8.92 0.06 Tianeptine 7.45389 7.458603 7.694946 7.700603 7.566495 7.475255 7.337785 7.523165 7.239488 7.347447 7.300817 7.396016 Tianeptine CASNO:72797-41-2 C 21H 25ClN 2O 4S 436.1 7.71 0 Dimepiperate_RT2 6.612537 6.075864 7.860438 7.876358 8.099446 7.155411 6.764826 8.245909 8.947098 7.216792 8.405268 7.610973 8.217885 8.008236 7.522264 7.975625 8.220145 8.495272 8.36362 7.214737 Dimepiperate_RT2 CASNO:61432-55-1 C 15H 21NOS 263.1 9.1 0.1 Caryatin glucoside_RT3 6.38709 6.232235 7.057643 7.732699 7.805722 Caryatin glucoside_RT3 HMDB:HMDB37352 C 24H 26O 12 506.1 9.92 0.12 Hexythiazox_RT1 7.782636 7.585397 7.628727 7.677305 7.579757 7.975838 5.777367 5.699785 7.501884 7.240414 7.354527 7.188097 7.655227 8.145726 6.432506 6.35353 5.87355 Hexythiazox_RT1 CASNO:78587-05-0 C 17H 21ClN 2O 2S 352.1 7.97 0 phenazine-1-carboxylic acid_RT3 9.066234 9.25071 9.743756 9.316119 9.389094 9.547748 10.01621 9.884782 9.90126 8.298443 8.049894 8.040232 9.544739 9.916075 9.554833 9.530979 9.72291 9.595736 8.630892 9.008793 8.953342 8.716652 9.981072 10.01257 phenazine-1-carboxylic acid_RT3 INCHIKEY:JGCSKOVQDXEQHI-UHFFFAOYSA-N C 13H 8N 2O 2 224.1 10.46 0 Lippioside I_RT2 7.541564 7.234222 8.654243 8.229486 8.692565 8.470463 7.556945 8.536462 8.674479 8.130867 8.177588 8.533746 7.855411 8.071715 8.68213 8.479589 8.904873 9.215363 8.917223 Lippioside I_RT2 HMDB:HMDB34265 C 25H 30O 13 538.2 10.01 0 Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine_RT4 8.398005 8.18865 7.929156 Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine_RT4 HMDB:HMDB40333 C 8H 17NS 2 191.1 23.72 0.54 (-)-Dioxibrassinin_RT3 7.068417 7.648368 5.810924 7.496891 7.480259 (-)-Dioxibrassinin_RT3 HMDB:HMDB38634 C 11H 12N 2O 2S 2 268 15 0.07 Alkaloid RC_RT2 6.972532 6.713418 6.307147 7.972171 7.496498 7.493042 7.257096 7.119821 6.7042 8.856212 9.118797 7.553834 Alkaloid RC_RT2 HMDB:HMDB29361 C 26H 29NO 11 531.2 10.01 0.8 Cyanidin 3-(6''-dioxalylglucoside) 7.085505 Cyanidin 3-(6''-dioxalylglucoside) INCHIKEY:NVVPFBWPZCYUJK-FUARRJMFSA-O C 25H 21O 17 593.1 11.24 0.85 Robustone_RT9 9.210305 Robustone_RT9 INCHIKEY:KGSSUTVUTPLSQW-UHFFFAOYSA-N C 21H 16O 6 364.1 14.08 0.34 1-(Methylsulfanyl)-1-oxopropan-2-yl acetate_RT4 7.866693 8.338903 8.20758 8.269238 9.147654 9.291599 9.062264 9.079976 9.568624 8.82139 8.432485 8.1832 8.737167 8.860992 8.541667 8.911839 1-(Methylsulfanyl)-1-oxopropan-2-yl acetate_RT4 HMDB:HMDB36204 C 6H 10O 3S 162 10.88 0.11 Capecitabine_RT5 8.549165 9.003228 8.67334 Capecitabine_RT5 CASNO:154361-50-9 C 15H 22FN 3O 6 359.1 13.02 0.02 14-carboxy-15,16,17,18,19,20-hexanor-leukotriene E3_RT2 5.794617 5.114787 7.005193 6.007315 7.198558 7.794795 7.216887 5.174107 7.113303 6.416637 5.542395 6.960084 6.832078 6.967626 6.43814 14-carboxy-15,16,17,18,19,20-hexanor-leukotriene E3_RT2 INCHIKEY:AKPPXGOSRLMJLI-PYYRFDPSSA-N C 17H 25NO 7S 387.1 8.9 0.32 Argatroban 7.833747 8.598186 8.117177 7.606914 Argatroban HMDB:HMDB14423 C 23H 36N 6O 5S 508.2 8.32 0.7 Aspalatone_RT4 7.139647 7.316222 7.745446 8.521417 8.17545 8.371054 8.053393 8.287427 8.266375 Aspalatone_RT4 CASNO:147249-33-0 C 15H 12O 6 288.1 8.73 0.03 MLS001048977-01!_RT2 7.164942 7.43764 7.145284 6.674089 7.87674 MLS001048977-01!_RT2 INCHIKEY:KIVTXMKWQLVGKL-UHFFFAOYSA-N C 17H 20ClNO 2 305.1 9.27 0.04 Longistylin C_RT1 8.096168 8.002079 8.022953 7.623134 7.763919 7.84247 8.304643 7.36797 8.069252 8.28427 8.173925 8.264025 8.046003 Longistylin C_RT1 HMDB:HMDB38544 C 20H 22O 278.2 1.78 0.26 Coriandrone C_RT1 7.975686 7.327178 7.911553 Coriandrone C_RT1 HMDB:HMDB41525 C 13H 10O 5 246.1 4.52 0.37 Thalicpureine_RT2 8.272134 8.055287 8.486151 7.888193 7.993029 8.54383 8.08293 8.344451 7.393842 7.475026 8.399184 8.440088 8.501646 8.39115 8.140363 7.719784 8.035061 8.15584 8.730397 8.165819 8.329165 8.496765 8.095605 Thalicpureine_RT2 HMDB:HMDB33032 C 22H 27NO 5 385.2 7.38 0.94 Captopril-cysteine disulfide_RT3 9.89073 9.531281 Captopril-cysteine disulfide_RT3 HMDB:HMDB60562 C 12H 20N 2O 5S 2 336.1 9.67 0.02 Sanmarton 8.2977 8.006172 7.612177 8.197551 7.973704 7.83902 7.604631 7.133907 8.706566 8.547642 8.437622 7.707615 8.002013 7.915551 8.012837 5.373446 6.148524 Sanmarton CASNO:51630-58-1 C 25H 22ClNO 3 419.1 8.58 0 Pyronaridine_RT2 9.132285 9.072466 9.249193 9.126036 9.050569 9.237147 8.236501 8.15332 8.565341 7.392417 8.19682 9.108528 9.230211 9.003537 8.502033 8.615156 8.8577 8.6084 8.609464 8.463906 7.615562 7.54695 7.289963 Pyronaridine_RT2 HMDB:HMDB42003 C 29H 32ClN 5O 2 517.2 10.32 0 6-Hydroxymethyletoricoxib_RT1 8.374602 8.792177 8.353911 8.510564 8.091022 8.335971 8.473321 8.505438 7.67718 8.468201 8.5489 7.981479 8.707737 8.56565 7.521197 6-Hydroxymethyletoricoxib_RT1 HMDB:HMDB13997 C 18H 15ClN 2O 3S 374 9.33 0 Pivmecillinam_RT2 6.83604 6.949838 6.574709 7.008671 5.585803 7.984453 6.982212 7.173203 5.981098 6.096975 6.866476 6.308665 6.709053 7.03007 6.231328 Pivmecillinam_RT2 HMDB:HMDB15543 C 21H 33N 3O 5S 439.2 8.85 0.04 2-Hydroxy-4-trifluoromethyl benzoic acid 7.554488 7.480527 7.260833 7.328539 7.4333 7.099209 6.608166 7.747608 6.5471 5.427168 7.20981 7.773337 7.493437 7.609226 7.555041 7.743495 7.272741 2-Hydroxy-4-trifluoromethyl benzoic acid HMDB:HMDB60715 C 8H 5F 3O 3 206 10.86 0.03 Phosphocreatinine_RT4 7.475034 Phosphocreatinine_RT4 HMDB:HMDB41624 C 4H 8N 3O 4P 193 14.88 0.34 3 Hydroxycoumarin_RT1 5.50317 6.663084 6.107676 6.297138 6.051448 7.2844 6.837798 6.550804 6.476121 7.067378 7.241805 3 Hydroxycoumarin_RT1 HMDB:HMDB02149 C 9H 6O 3 162 1.44 0.02 N,N'-Bis(g-glutamyl)-3,3'-(1,2-propylenedithio)dialanine_RT1 5.580185 7.442947 7.149123 7.539514 7.540478 6.887275 7.225656 6.518379 5.631837 7.509037 7.395863 6.587228 7.140223 N,N'-Bis(g-glutamyl)-3,3'-(1,2-propylenedithio)dialanine_RT1 HMDB:HMDB38667 C 19H 32N 4O 10S 2 540.2 8.18 0 p-tert-Octylphenol octaglycol ether 8.083487 7.078658 6.912788 6.93631 6.896029 7.001839 6.438012 6.269081 7.347424 6.598191 7.293488 7.631561 7.658456 6.207402 6.388243 5.608044 6.191133 6.413658 5.884907 p-tert-Octylphenol octaglycol ether CASNO:2638-43-9 C 30H 54O 9 558.4 1.43 0.01 8-Acetoxypinoresinol 4-glucoside 7.359056 7.241563 7.738585 6.979573 7.215003 7.575599 6.57561 7.116444 6.722598 6.010376 6.726586 7.272492 8-Acetoxypinoresinol 4-glucoside HMDB:HMDB33283 C 28H 34O 13 578.2 11.11 0 16-carboxy-17,18,19,20-tetranor-leukotriene E3_RT2 7.980193 8.273748 7.700634 7.895238 9.98173 7.443871 7.258472 7.700638 7.745623 7.796137 7.969316 10.07408 6.752909 7.59908 6.77684 7.523647 7.418623 16-carboxy-17,18,19,20-tetranor-leukotriene E3_RT2 INCHIKEY:LDJCPGIDJQSRGG-XFJBKEMKSA-N C 19H 29NO 7S 415.2 9.8 0.48 Loracarbef_RT1 7.403741 7.261603 7.326694 6.8586 7.004183 7.081206 6.834729 7.296406 7.117337 7.093748 7.346902 6.86067 6.536632 7.108071 6.392276 Loracarbef_RT1 HMDB:HMDB14590 C 16H 16ClN 3O 4 349.1 9.37 0 Histidinal_RT11 8.475348 Histidinal_RT11 HMDB:HMDB12234 C 6H 9N 3O 139.1 14.66 0.34 Salicylic acid_RT1 7.020521 7.175645 6.935046 7.165712 7.346672 7.69067 7.413568 7.531208 7.560323 7.47869 9.246422 8.819155 7.248848 7.525931 7.000487 6.718778 7.371371 7.672462 7.71512 8.338614 8.328153 8.452806 8.262727 8.24899 Salicylic acid_RT1 CASNO:69-72-7 C 7H 6O 3 138 1.46 0.01 Thr-Ile_RT3 6.045499 6.882632 5.609343 6.399961 6.039732 7.293552 7.245504 7.148233 6.789094 Thr-Ile_RT3 INCHIKEY:LUMXICQAOKVQOB-UHFFFAOYSA-N C 10H 20N 2O 4 232.1 8.94 0.02 MLS001401384-01!DEXCHLORPHENIRAMINE MALEATE_RT1 6.240994 5.566408 7.47752 MLS001401384-01!DEXCHLORPHENIRAMINE MALEATE_RT1 INCHIKEY:DBAKFASWICGISY-HFNHQGOYSA-N C 20H 23ClN 2O 4 390.1 6.72 0.33 D17 PGE1_RT3 6.416582 5.405288 5.678437 6.047201 6.138537 6.16063 6.071599 6.889466 6.09266 7.492366 6.911709 6.916787 7.125862 7.151421 6.491022 5.947711 6.417842 6.821621 5.555371 6.194904 D17 PGE1_RT3 INCHIKEY:OFPLGKUICBQJOS-GAFLZONLSA-N C 20H 32O 5 352.2 2.55 0.01 (2S)-2-Hydroxy-3-oxobutyl phosphate_RT4 7.765541 7.52321 (2S)-2-Hydroxy-3-oxobutyl phosphate_RT4 INCHIKEY:OKYHYXLCTGGOLM-BYPYZUCNSA-N C 4H 9O 6P 184 21.09 0.41 Preussiadin A2_130042_RT1 7.349113 6.809131 5.96471 6.841017 6.413873 6.073949 5.061191 6.50125 Preussiadin A2_130042_RT1 INCHIKEY:ZHVYBACNVPPTJZ-WHJWKPAFSA-N C 37H 46N 6O 7S 4 814.2 6.98 0.07 NCGC00380459-01!6-hydroxy-3-[3-hydroxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-5,7-dimethoxychromen-4-one 6.788303 6.563049 6.977037 7.133988 7.371196 7.232964 7.00309 8.843559 7.3244 7.143214 NCGC00380459-01!6-hydroxy-3-[3-hydroxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-5,7-dimethoxychromen-4-one INCHIKEY:KHCREUNEQGORAM-UHFFFAOYSA-N C 29H 34O 17 654.2 7.37 0.08 4-Hydroxy-17beta-estradiol-2-S-glutathione 6.917226 6.50631 7.470998 6.087686 6.909838 6.724801 6.422069 5.928862 6.544812 6.092813 4-Hydroxy-17beta-estradiol-2-S-glutathione HMDB:HMDB60139 C 28H 39N 3O 9S 593.2 8.52 0 PS 47:5_RT2 7.752812 7.55951 7.305509 7.344476 7.955035 8.081872 7.702292 7.623474 7.179629 7.802269 7.164052 7.8415 7.748563 7.769571 7.238583 PS 47:5_RT2 INCHIKEY:GEGVQQUJELHZGT-GTBNUOFZNA-N C 53H 94NO 10P 935.7 9.26 0.15 Acetaminophen cystein 7.244535 7.632013 7.047003 7.775454 6.194 7.546756 6.033541 7.234723 7.710663 6.685762 5.362644 6.984859 Acetaminophen cystein HMDB:HMDB60559 C 11H 14N 2O 3S 254.1 7.28 0.05 Saccharin_RT2 7.926416 7.494514 7.42697 7.076282 6.932146 6.584341 8.266763 8.335799 6.649539 6.291264 7.330658 7.572267 7.757346 Saccharin_RT2 HMDB:HMDB29723 C 7H 5NO 3S 183 11.57 0 Wanepimedoside A_RT1 7.848778 Wanepimedoside A_RT1 INCHIKEY:BVEUNAOFYLSYJU-UQSYPMJCSA-N C 33H 42O 15 678.3 7.52 0.85 Dihydroxycitracridone I_RT1 5.484303 6.902142 7.313418 6.843876 5.60658 7.43234 7.066919 7.313267 Dihydroxycitracridone I_RT1 HMDB:HMDB31401 C 20H 21NO 7 387.1 7.35 0 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin_RT4 8.144031 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin_RT4 HMDB:HMDB39773 C 29H 44O 11 568.3 11.22 0.34 Fagomine_RT1 7.60813 7.735002 7.884763 7.882528 7.847208 7.860174 7.924023 7.784407 7.86242 7.693742 8.019306 7.935855 Fagomine_RT1 HMDB:HMDB33453 C 6H 13NO 3 147.1 8.83 0.78 N-.alpha.-(tert-Butoxycarbonyl)-L-Histidine_RT3 7.373934 N-.alpha.-(tert-Butoxycarbonyl)-L-Histidine_RT3 CASNO:17791-52-5 C 11H 17N 3O 4 255.1 3.41 0.34 Neoacrimarine K_RT1 5.471447 6.98298 4.991633 6.226487 6.022818 6.486482 6.636933 6.396981 6.082522 Neoacrimarine K_RT1 HMDB:HMDB33192 C 31H 29NO 9 559.2 8.56 0.12 Linoside B_RT2 8.485144 8.222392 7.727509 Linoside B_RT2 INCHIKEY:SHCSQYSECQXBOS-VBSVIYIXSA-N C 30H 36O 15 636.2 11.38 0.01 5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavanone 8.514464 8.408162 8.678979 7.702027 8.891011 8.863104 9.023572 8.788399 8.908974 8.860487 8.931217 9.002857 8.757023 8.75002 8.755426 8.828232 9.027949 8.960124 8.968925 8.662611 8.821299 9.359293 9.16053 9.288465 5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavanone INCHIKEY:HMTSHCGCQPCGLA-UHFFFAOYSA-N C 18H 18O 8 362.1 8.96 0.03 Retrocalamin_RT1 5.433739 6.643169 5.978642 7.023211 6.857508 7.730322 5.954423 5.314009 Retrocalamin_RT1 HMDB:HMDB38159 C 24H 30O 9 462.2 7.5 0.68 Lys-Tyr-Lys 6.401255 6.413241 7.277014 6.929896 5.536163 Lys-Tyr-Lys INCHIKEY:WINFHLHJTRGLCV-UHFFFAOYSA-N C 21H 35N 5O 5 437.3 7.05 0.67 3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine_RT7 6.948184 6.880758 7.459787 7.265814 5.720284 6.784879 6.359897 6.969377 5.201094 6.380919 6.759108 7.21136 7.379462 7.136542 5.796043 6.964743 6.9712 3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine_RT7 HMDB:HMDB40443 C 10H 9N 5 199.1 8.68 0.64 Acetylhomoserine_RT10 8.738395 8.511735 8.592791 8.71076 10.28904 8.41125 8.614854 8.579319 10.08915 7.851778 8.374414 Acetylhomoserine_RT10 HMDB:HMDB29423 C 6H 11NO 4 161.1 9.38 0.66 Meticillin 7.450727 7.583363 7.442612 5.870339 7.065984 7.641938 5.738993 7.396536 7.705742 7.908609 7.62 7.587909 6.74054 8.283216 7.281096 6.229281 Meticillin HMDB:HMDB15541 C 17H 20N 2O 6S 380.1 8.27 0 Okanin 4'-(3'',4'',6''-triacetylglucoside)_RT1 4.971199 7.249776 7.75455 Okanin 4'-(3'',4'',6''-triacetylglucoside)_RT1 INCHIKEY:CKEPCIVNAQZGCM-GCZGDGMYSA-N C 27H 28O 14 576.1 3.06 0.01 2-hydroxymethylolanzapine_RT3 6.716689 6.337394 6.82467 5.918993 6.661234 8.693516 6.396527 6.806709 2-hydroxymethylolanzapine_RT3 HMDB:HMDB60987 C 17H 20N 4OS 328.1 8.41 0.01 Dehydroepiandrosterone sulfate_RT1 7.612992 5.396582 5.357786 6.167781 5.788681 5.641157 6.370958 Dehydroepiandrosterone sulfate_RT1 HMDB:HMDB01032 C 19H 28O 5S 368.2 1.41 0.72 Adenosine cyclic 3',5'-monophosphate 1-N-oxide 7.87234 8.177966 7.952328 7.768273 7.570783 7.810346 Adenosine cyclic 3',5'-monophosphate 1-N-oxide CASNO:39023-61-5 C 10H 12N 5O 7P 345 10.09 0.19 S-Propyl 1-propanesulfinothioate_RT9 8.206055 8.370997 S-Propyl 1-propanesulfinothioate_RT9 HMDB:HMDB34394 C 6H 14OS 2 166 26.32 0.41 4-(Dimethylamino)azobenzene_RT5 8.2831 8.338586 8.268052 8.592368 8.20731 7.819149 8.125591 8.306165 7.405418 8.102599 7.65938 9.203752 8.324533 4-(Dimethylamino)azobenzene_RT5 HMDB:HMDB32141 C 14H 15N 3 225.1 9.17 0.53 Tetramethylthiuram disulfide 5.633296 7.106286 6.142355 7.420582 6.240452 6.84212 5.684017 6.820928 6.444027 6.582889 Tetramethylthiuram disulfide CASNO:137-26-8 C 6H 12N 2S 4 240 9.63 0.02 3',7-Dihydroxy-4'-methoxyisoflavanone_RT1 8.755807 9.176311 8.080723 8.680365 8.693871 8.513568 8.076546 7.461415 7.562882 7.832429 8.061705 7.597926 7.624167 8.034441 7.867146 8.631251 8.164862 8.399611 7.750162 8.040358 7.368804 7.602684 7.423945 7.593169 3',7-Dihydroxy-4'-methoxyisoflavanone_RT1 HMDB:HMDB29870 C 16H 14O 5 286.1 9.76 0 Riboflavin cyclic-4',5'-phosphate_RT1 5.58147 7.160942 7.247428 7.931893 6.414335 7.664149 7.709324 6.080284 6.238864 5.516965 6.572597 7.233153 7.637904 7.786034 8.011037 Riboflavin cyclic-4',5'-phosphate_RT1 HMDB:HMDB59614 C 17H 19N 4O 8P 438.1 1.35 0.03 (-)-1-Methylpropyl 1-propenyl disulfide_RT5 7.893122 (-)-1-Methylpropyl 1-propenyl disulfide_RT5 HMDB:HMDB34426 C 7H 14S 2 162.1 3.08 0.34 Myricanene A 5-[arabinosyl-(1->6)-glucoside] 5.624186 5.733416 7.618541 7.411821 7.663152 5.856298 6.349485 6.09466 Myricanene A 5-[arabinosyl-(1->6)-glucoside] HMDB:HMDB39351 C 32H 42O 13 634.3 9.88 0 Gemichalcone B_RT4 8.26837 8.072466 5.638367 8.699394 7.972262 7.945003 9.1612 7.845657 8.326541 8.176098 9.573122 7.246058 7.991796 8.278193 7.768116 7.777554 7.933138 8.533129 8.424499 Gemichalcone B_RT4 INCHIKEY:YKTQNXNBVRMYNF-VFZUQKNSSA-N C 29H 26O 7 486.2 10.51 0.06 N-Desmethylrosuvastatin_RT1 7.871848 8.090218 7.988576 8.206067 7.651893 7.920833 6.720401 7.223551 7.903613 7.69364 7.878386 7.897116 7.793004 7.832728 7.780437 6.824166 7.901117 6.365163 6.253392 7.066306 N-Desmethylrosuvastatin_RT1 HMDB:HMDB60942 C 21H 26FN 3O 6S 467.2 8.66 0 Adriamycin 7.37984 7.554928 5.476357 7.982853 7.470213 7.10956 7.119023 7.190468 7.547515 7.355381 7.899142 6.790598 6.984545 7.664832 7.090079 6.865193 7.352812 7.28919 7.599691 7.546163 7.585729 Adriamycin INCHIKEY:AOJJSUZBOXZQNB-TZSSRYMLSA-N C 27H 29NO 11 543.2 10.13 0.55 Isoamberboin_RT2 8.237137 7.769014 8.489806 7.830615 8.21067 8.266606 8.713427 8.671486 8.638675 8.608241 8.62139 7.30683 8.814688 8.367808 8.432101 8.69252 8.926579 8.889835 8.920952 8.873833 9.000514 8.746162 8.810941 Isoamberboin_RT2 HMDB:HMDB34719 C 15H 20O 4 264.1 2.58 0.11 6,9,12,15,18,21-Tetracosahexaenoic acid_RT3 8.38353 8.426722 8.379276 8.377662 8.369757 8.212809 8.176077 8.411471 8.450989 8.388052 8.360067 8.290929 8.219726 8.174639 8.346871 8.417016 8.402648 8.385119 8.282155 8.095105 7.917769 7.823726 6,9,12,15,18,21-Tetracosahexaenoic acid_RT3 HMDB:HMDB13025 C 24H 35O 2 355.3 12.01 0.34 MLS002153312-01!(-)-cis-(1S,2R)-U-50488 tartrate_RT1 7.275902 MLS002153312-01!(-)-cis-(1S,2R)-U-50488 tartrate_RT1 INCHIKEY:DMBKHRMAGYYBJM-CJRXIRLBSA-N C 23H 32Cl 2N 2O 7 518.2 7.34 0.34 gamma-Glutamylcysteinylserine_RT2 9.062005 gamma-Glutamylcysteinylserine_RT2 HMDB:HMDB39733 C 11H 19N 3O 7S 337.1 9.76 0.34 Ile-Leu-Lys 6.1268 7.067953 6.844378 7.410615 5.808694 7.434731 7.212749 7.218373 Ile-Leu-Lys INCHIKEY:TVYWVSJGSHQWMT-UHFFFAOYSA-N C 18H 36N 4O 4 372.3 7.92 0 3-keto valeric acid_RT2 8.374301 7.519796 7.297476 3-keto valeric acid_RT2 INCHIKEY:FHSUFDYFOHSYHI-UHFFFAOYSA-N C 5H 8O 3 116 2.12 0.3 PA(P-16:0/22:1(11Z))_RT2 5.738604 6.40462 7.070908 7.613127 7.280996 6.079983 PA(P-16:0/22:1(11Z))_RT2 INCHIKEY:LDGJRDWMDMCUGP-NEFGLTJMSA-N C 41H 79O 7P 714.6 2.13 0.24 Nigakinone 7.692302 7.884488 8.297101 8.606912 8.008339 7.8287 6.261738 7.031876 6.570093 6.363642 6.960611 7.782323 7.803882 8.041908 7.262531 7.420397 7.701272 7.092603 7.456237 7.265261 7.144761 7.121865 6.666004 Nigakinone HMDB:HMDB30228 C 14H 8N 2O 3 252.1 10.12 0 Orientin 7-O-sulfate_RT6 8.952206 Orientin 7-O-sulfate_RT6 INCHIKEY:LPBOXONDWRTDPQ-SZSUEBNWSA-N C 21H 20O 14S 528.1 11.77 0.34 1-Nitro-5-hydroxy-6-glutathionyl-5,6-dihydronaphthalene_RT2 8.424489 8.596406 8.571098 9.442143 9.378027 8.402003 8.441822 8.258774 8.08298 8.112593 9.554673 9.057846 9.191328 8.783401 8.527937 8.513646 8.817772 8.826689 8.587002 8.973001 9.093588 8.664935 1-Nitro-5-hydroxy-6-glutathionyl-5,6-dihydronaphthalene_RT2 HMDB:HMDB60327 C 20H 24N 4O 9S 496.1 9.63 0 Pyridoxamine_RT1 7.677161 7.724278 7.93628 5.656617 7.369362 8.055791 8.218148 7.130626 7.746634 8.376301 8.567175 7.932269 8.000329 7.024787 7.628588 8.376536 8.021608 8.275341 8.42822 8.560553 Pyridoxamine_RT1 CASNO:85-87-0 C 8H 12N 2O 2 168.1 6.28 0.05 4'-Methylisoscutellarein 8-(2''-sulfoglucoside)_RT3 8.41267 4'-Methylisoscutellarein 8-(2''-sulfoglucoside)_RT3 HMDB:HMDB38779 C 22H 22O 14S 542.1 6.12 0.34 Triphyllin A 8.104619 8.226315 8.165201 7.85558 8.081388 7.620114 7.443384 7.319487 7.356341 7.252114 7.221372 7.304704 7.719362 7.798939 7.881171 7.898998 6.847649 6.771332 7.172154 7.34218 7.340415 6.018258 7.131806 7.106511 Triphyllin A INCHIKEY:KIOGDCNEFKPDDB-OLTMIKEFSA-N C 30H 40O 16 656.2 10.02 0 Ganoderol A 6.302865 7.28435 7.236969 6.171165 6.023058 6.22591 6.765151 6.852703 7.120818 7.162179 7.058678 6.881142 7.509973 6.305737 6.671525 7.390331 7.080058 7.400529 5.810287 7.176786 7.062079 Ganoderol A HMDB:HMDB35728 C 30H 46O 2 438.3 1.44 0 Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy)[2,2'-bipyrimidin]-4-yl]-_RT1 6.324918 7.123482 6.883591 7.809311 6.328183 5.950622 5.623515 7.214869 Benzenesulfonamide, 4-(1,1-dimethylethyl)-N-[6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy)[2,2'-bipyrimidin]-4-yl]-_RT1 CASNO:253688-61-8 C 26H 27N 5O 6S 537.2 9.8 0.02 Betaine_RT11 7.604743 8.505529 Betaine_RT11 CASNO:107-43-7 C 5H 11NO 2 117.1 22.23 0.37 Delphinidin 3-[6-(3-acetylrhamnosyl)glucoside] 7.015385 7.189868 7.86779 7.101418 7.55452 7.572126 7.80662 7.552931 7.477002 7.369834 Delphinidin 3-[6-(3-acetylrhamnosyl)glucoside] INCHIKEY:JQJYVUBBOXZREC-WLLLFCNLSA-O C 29H 33O 17 653.2 12.25 0.1 Furaltadone_RT5 8.706772 Furaltadone_RT5 CASNO:139-91-3 C 13H 16N 4O 6 324.1 11.63 0.85 2',4'-Dihydroxy-3,4-dimethoxychalcone_RT2 8.759061 8.680484 8.838552 8.854637 7.703082 8.863534 7.625916 7.305709 7.115934 7.08597 7.54661 7.545736 5.423508 2',4'-Dihydroxy-3,4-dimethoxychalcone_RT2 CASNO:4315-88-2 C 17H 16O 5 300.1 7.44 0 Marshmine_RT2 7.552453 7.009595 7.433054 5.588528 5.692396 6.339395 5.956572 6.496035 6.713513 6.715602 6.586794 Marshmine_RT2 HMDB:HMDB41046 C 20H 21NO 5 355.1 9.27 0 Ethyl glucuronide_RT2 7.865689 8.532705 7.405743 7.81594 8.248642 7.900692 Ethyl glucuronide_RT2 HMDB:HMDB10325 C 8H 14O 7 222.1 10.47 0.81 N-(2-Hydroxypropionyl)-4-methylbenzenesulfonamide_RT1 7.591095 7.581336 7.524362 7.666525 7.670724 7.551411 6.620163 7.204463 6.081293 5.67753 6.441297 7.575424 7.688255 7.484392 7.671749 7.637723 7.353427 7.37387 7.443409 7.815735 7.700652 7.529631 7.835133 7.6219 N-(2-Hydroxypropionyl)-4-methylbenzenesulfonamide_RT1 CASNO:91013-53-5 C 10H 13NO 4S 243.1 9.61 0.01 DG(24:1(15Z)/20:4(5Z,8Z,11Z,14Z)/0:0)_RT2 7.575363 7.508965 7.830907 8.099858 DG(24:1(15Z)/20:4(5Z,8Z,11Z,14Z)/0:0)_RT2 HMDB:HMDB07837 C 47H 82O 5 726.6 15.58 0.28 Pongaglabol_RT2 6.890792 7.425348 7.167031 6.155113 7.109485 7.068081 7.317957 7.046381 7.563655 6.586786 7.109993 7.006622 6.262314 7.006909 6.717963 6.92602 7.171336 6.671248 7.147587 6.916093 Pongaglabol_RT2 INCHIKEY:USQMGTCZKGEZKA-UHFFFAOYSA-N C 17H 10O 4 278.1 10.99 0.3 Cys(Trioxidation)-Pro_RT2 7.51302 7.696648 7.36914 7.517463 7.672112 7.826248 7.515061 7.700441 7.835676 7.80764 7.630119 7.859568 8.066869 7.472989 8.215957 8.168999 8.079954 7.832076 7.861424 7.869528 8.246829 7.77347 7.776205 Cys(Trioxidation)-Pro_RT2 INCHIKEY:CIZQATLDJUSGGA-UHFFFAOYSA-N C 8H 14N 2O 6S 266.1 11.2 0.08 16-carboxy-17,18,19,20-tetranor-leukotriene E3_RT1 8.055616 7.52514 10.11994 7.77667 7.51073 9.710217 10.11009 8.12238 7.780898 16-carboxy-17,18,19,20-tetranor-leukotriene E3_RT1 INCHIKEY:LDJCPGIDJQSRGG-XFJBKEMKSA-N C 19H 29NO 7S 415.2 9.83 0.73 MLS001075357-01!2-[2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-5-ethyl-4-hydroxy-1H-pyrimidin-6-one_RT4 8.119779 8.398497 MLS001075357-01!2-[2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-5-ethyl-4-hydroxy-1H-pyrimidin-6-one_RT4 INCHIKEY:WQLAGMMDTNEVTH-NSHDSACASA-N C 20H 25N 3O 5S 419.2 8.62 0.01 Robustone_RT7 8.04847 9.098098 8.518905 7.751764 8.073125 8.507898 8.141957 Robustone_RT7 INCHIKEY:KGSSUTVUTPLSQW-UHFFFAOYSA-N C 21H 16O 6 364.1 13.2 0.39 6,8-Di-C-alpha-L-arabinopyranosylapigenin_RT4 7.454252 8.040377 7.505215 7.424937 6,8-Di-C-alpha-L-arabinopyranosylapigenin_RT4 INCHIKEY:LDVNKZYMYPZDAI-QXTBDYPJSA-N C 25H 26O 13 534.1 10.64 0.1 ent-12-D2t-IsoP_RT1 8.354875 7.166997 6.896414 7.253781 7.219976 5.802127 6.117601 6.961789 6.577354 6.932175 6.374338 7.131062 7.265389 6.958214 6.563806 6.950362 6.897743 6.229242 ent-12-D2t-IsoP_RT1 INCHIKEY:VRHOOVVYFPUEHK-KFVDZBPCSA-N C 20H 32O 5 352.2 1.37 0.28 DL-Homocysteine, S-ethyl-_RT1 7.967589 7.360546 7.99022 8.115657 7.287735 7.544592 6.728745 7.651437 8.410315 7.969151 8.165776 6.747468 7.822035 DL-Homocysteine, S-ethyl-_RT1 CASNO:67-21-0 C 6H 13NO 2S 163.1 7.68 0 Chymostatin 6.345963 6.069787 5.602841 6.471439 7.138749 7.324979 5.725062 5.16104 6.253649 5.831452 7.418597 Chymostatin CASNO:9076-44-2 C 31H 41N 7O 6 607.3 7.69 0.34 Isocurcumenol_RT3 7.557831 7.017227 7.127453 5.489266 7.753806 7.916304 7.864733 7.442266 Isocurcumenol_RT3 HMDB:HMDB36647 C 15H 22O 2 234.2 8.83 0.01 PC(4:0/4:0)_RT1 8.301209 8.307053 8.680043 8.369071 8.259449 8.595481 7.819248 8.176975 7.480508 7.612312 8.714702 8.457554 8.320968 8.306115 8.52482 7.954523 8.128141 8.125045 7.678264 7.960424 8.386117 8.343655 7.96105 8.026028 PC(4:0/4:0)_RT1 INCHIKEY:QIJYAMAPPUXBSC-CQSZACIVSA-N C 16H 32NO 8P 397.2 7.27 0.13 Gln-Met(O)_RT1 6.101352 5.794629 5.643423 5.516463 5.748291 7.285096 5.991866 6.050235 Gln-Met(O)_RT1 INCHIKEY:WGTFBXCNJFOIIE-UHFFFAOYSA-N C 10H 19N 3O 5S 293.1 1.53 0.01 Ethanediamide, 4-[1,5-dihydro-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazol-4-yl]phenyl-_RT2 7.028778 7.696052 7.473332 6.918144 7.969727 7.289155 8.491286 8.457171 8.483288 8.648644 8.410791 8.281721 8.38488 7.298932 7.070106 8.418525 8.485455 8.400742 8.660828 8.622246 8.820815 Ethanediamide, 4-[1,5-dihydro-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazol-4-yl]phenyl-_RT2 CASNO:265112-44-5 C 18H 14F 3N 5O 3 405.1 9.99 0.43 4-Methoxybenzyl O-(2-sulfoglucoside)_RT5 8.743005 7.946379 7.962395 4-Methoxybenzyl O-(2-sulfoglucoside)_RT5 HMDB:HMDB34754 C 14H 20O 10S 380.1 11.31 0.3 NCGC00380272-01!5,8-dihydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one_RT1 7.209922 6.317712 7.035406 6.861375 7.647896 7.444846 6.739574 7.7416 6.184758 6.007664 6.56454 6.959473 6.153355 7.077785 7.418968 5.76627 5.497628 NCGC00380272-01!5,8-dihydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one_RT1 INCHIKEY:CZSKYBTXDJQXNC-ZFHPKIDKSA-N C 16H 18O 11 386.1 9.41 0.3 Silidianin_RT3 8.249079 7.827469 7.983737 8.364292 8.340024 8.836436 7.32443 8.121995 8.409928 8.67355 8.443691 Silidianin_RT3 HMDB:HMDB30584 C 25H 24O 10 484.1 7.36 0.39 Quercetin 3-(2''-galloylglucoside)_RT2 8.392003 8.049664 Quercetin 3-(2''-galloylglucoside)_RT2 INCHIKEY:PXGWEUQZDRUMRE-PJXITAIUSA-N C 28H 24O 16 616.1 8.74 0.5 3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine_RT1 5.442966 7.740013 7.370347 7.575098 7.163839 7.814731 6.284557 7.394484 7.523959 7.446402 5.777821 3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine_RT1 HMDB:HMDB60752 C 16H 21N 5O 10 443.1 9.34 0 Fosamprenavir_RT2 8.068754 8.23857 7.955785 7.708352 7.995691 8.108404 8.11376 7.949323 8.261811 Fosamprenavir_RT2 HMDB:HMDB15416 C 25H 36N 3O 9PS 585.2 2.68 0 PG(16:1(9Z)/0:0)_RT2 6.470296 8.616893 5.601824 7.454528 7.899803 5.554649 7.2405 8.188595 7.637368 7.937151 PG(16:1(9Z)/0:0)_RT2 INCHIKEY:JSKJPUCKVIJTKI-PNHFMCTPSA-N C 22H 43O 9P 482.3 3.32 0.45 2-tert-Butyl-6-(5-chloro-2H-benzotriazol-2-yl)-4-methylphenol_RT3 6.529587 6.015831 6.811086 6.255149 6.237559 6.21118 5.442681 6.761573 6.484672 7.70808 7.111908 6.23659 7.824339 7.381423 7.179667 7.519641 7.032403 5.93733 2-tert-Butyl-6-(5-chloro-2H-benzotriazol-2-yl)-4-methylphenol_RT3 CASNO:3896-11-5 C 17H 18ClN 3O 315.1 9.01 0.02 Myricetin 3'-xyloside 7.164153 7.105887 7.19371 6.74228 7.26905 7.494439 7.106428 6.266266 6.830675 5.616097 Myricetin 3'-xyloside INCHIKEY:FRXOVWDFSLBWFC-QPVHPLHMSA-N C 20H 18O 12 450.1 8.73 0 Piperenol A triacetate_RT3 7.143764 7.573818 7.406968 5.038589 6.970157 Piperenol A triacetate_RT3 HMDB:HMDB41535 C 27H 26O 10 510.2 9.72 0.16 1-Propenyl propyl disulfide_RT2 7.761662 1-Propenyl propyl disulfide_RT2 HMDB:HMDB41392 C 6H 12S 2 148 1.13 0.34 Mahaleboside_RT1 7.070906 5.272235 5.692521 6.46641 6.15449 6.226829 6.669032 6.369689 5.689173 Mahaleboside_RT1 HMDB:HMDB32984 C 15H 16O 8 324.1 7.53 0.39 17beta-Estradiol 3-sulfate-17-(beta-D-glucuronide)_RT3 7.357426 6.260921 6.687541 7.549183 6.166194 7.687412 6.368647 7.395963 17beta-Estradiol 3-sulfate-17-(beta-D-glucuronide)_RT3 INCHIKEY:VRMSCBRLZUCJBX-QXYWQCSFSA-M C 24H 31O 11S 527.2 11.53 0.03 PC(20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT1 6.832901 7.025065 7.273093 7.288883 8.469148 PC(20:2(11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))_RT1 HMDB:HMDB08354 C 50H 84NO 8P 857.6 15.16 0.12 dTDP 7.867059 7.524616 7.597396 6.967834 7.330091 7.636115 6.406582 6.706784 7.041766 7.41958 7.318392 7.51656 6.21817 6.166485 dTDP HMDB:HMDB01274 C 10H 16N 2O 11P 2 402 9.55 0 Riboflavin cyclic-4',5'-phosphate_RT2 7.378731 7.786448 7.639128 7.630477 7.509742 7.659886 Riboflavin cyclic-4',5'-phosphate_RT2 HMDB:HMDB59614 C 17H 19N 4O 8P 438.1 1.41 0.03 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_RT1 8.330786 8.635383 8.86065 8.306528 8.472047 8.567464 5.798337 5.686463 7.758338 8.856083 8.51778 6.969925 8.079495 8.745707 6.269981 5.624783 6.024228 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_RT1 INCHIKEY:SWYRVCGNMNAFEK-CLCVOTHJSA-N C 19H 30O 8 386.2 1.43 0 Nateglinide 5.062729 7.175546 6.997025 6.720855 7.138763 7.175423 7.147038 6.66292 6.679559 6.727917 6.703426 7.644722 6.967404 7.583465 7.290363 7.692269 Nateglinide HMDB:HMDB14869 C 19H 27NO 3 317.2 7.16 0 N-Feruloylaspartic acid 5.990022 5.23417 6.469522 7.402456 5.35403 6.442762 7.539189 5.677747 7.161595 6.323863 N-Feruloylaspartic acid HMDB:HMDB40830 C 14H 15NO 7 309.1 9.41 0.12 5-O-Desmethyldonepezil_RT2 6.544357 6.92129 7.835239 5.681221 6.521276 6.873633 6.848564 6.804626 6.917182 7.086118 7.683007 6.247898 5.374262 6.988134 5-O-Desmethyldonepezil_RT2 HMDB:HMDB13958 C 23H 27NO 3 365.2 7.33 0.02 Isovanillic acid_RT5 7.433855 7.689031 7.800285 7.951168 7.750038 7.504268 7.846852 7.710411 7.815787 7.59857 7.99136 6.686908 7.184077 8.038791 7.958423 5.607062 Isovanillic acid_RT5 HMDB:HMDB60003 C 8H 8O 4 168 8.52 0.64 gamma-L-Glutamyl-gamma-L-glutamyl-L-methionine 9.015815 7.672399 gamma-L-Glutamyl-gamma-L-glutamyl-L-methionine HMDB:HMDB38674 C 15H 25N 3O 8S 407.1 9.28 0.36 lysoPE 16:5_RT4 8.675177 5.745954 lysoPE 16:5_RT4 INCHIKEY:OPJCNFWGQRYLNC-NSICWFPRNA-N C 21H 34NO 7P 443.2 13.63 0.2 Neohesperidin dihydrochalcone_RT1 5.271989 7.370352 6.802487 5.425688 5.790293 6.223154 Neohesperidin dihydrochalcone_RT1 HMDB:HMDB30542 C 28H 36O 15 612.2 1.49 0.01 (1alpha,2alpha,4betaH,6alpha,8R)-p-Menthane-2,6,8,9-tetrol_RT1 7.884349 8.600499 8.666526 8.384485 8.576347 8.544942 8.517176 8.65777 8.714264 8.563896 8.799994 8.517719 8.741461 (1alpha,2alpha,4betaH,6alpha,8R)-p-Menthane-2,6,8,9-tetrol_RT1 HMDB:HMDB39053 C 10H 20O 4 204.1 1.16 0.13 N-trans-Feruloyloctopamine_RT2 6.401201 7.548393 N-trans-Feruloyloctopamine_RT2 HMDB:HMDB32805 C 18H 19NO 5 329.1 9.31 0.87 Helichrysetin 4,4'-di-O-alpha-glucoside_RT2 6.138799 6.814277 6.648988 6.560861 7.338889 6.956806 8.229451 7.925888 7.991357 7.991584 7.175455 8.082337 8.23562 8.042811 8.065322 8.187008 7.944636 7.889145 8.213099 8.323411 8.004948 7.952764 7.878982 7.606126 Helichrysetin 4,4'-di-O-alpha-glucoside_RT2 INCHIKEY:KTDKYPISSSYDJT-HDYNDPDLSA-N C 28H 34O 15 610.2 10.02 0 Rhubafuran_RT3 7.697679 7.8788 7.900494 8.143354 8.118771 8.027555 8.206635 8.048944 8.080975 8.272575 8.382002 7.85052 7.978113 7.591541 8.082222 8.110581 8.132356 7.992928 8.291468 7.935796 7.951946 8.272767 8.121402 7.981032 Rhubafuran_RT3 HMDB:HMDB36021 C 12H 16O 176.1 13.39 0.14 1alpha,25-dihydroxy-(26,26)-(27,27)-diethanovitamin D3 / 1alpha,25-dihydroxy-(26,26)-(27,27)-diethanocholecalciferol 5.604076 7.173439 5.096502 6.219408 7.306451 6.181902 7.390456 5.942175 7.534497 5.370197 5.536221 6.966531 7.15166 7.51291 1alpha,25-dihydroxy-(26,26)-(27,27)-diethanovitamin D3 / 1alpha,25-dihydroxy-(26,26)-(27,27)-diethanocholecalciferol INCHIKEY:XLOOAPQXGQUZDQ-FLOOHNOFSA-N C 31H 48O 3 468.4 1.46 0.64 Varenicline_RT1 8.063949 8.226883 7.81897 7.92411 7.862696 7.358691 8.557603 8.00184 7.697508 7.831813 Varenicline_RT1 HMDB:HMDB15398 C 13H 13N 3 211.1 7.4 0.34 Biotripyrrin-a_RT6 8.410583 10.13123 10.19938 9.745694 9.75602 8.763298 9.778725 10.00763 10.23432 Biotripyrrin-a_RT6 HMDB:HMDB03323 C 25H 27N 3O 6 465.2 6.86 0.01 NCGC00380970-01!3-hydroxy-2-[[3-(3-hydroxy-6-methylheptanoyl)oxy-8-methylnonanoyl]amino]propanoic acid_RT1 7.463773 7.892621 7.606299 8.002337 8.12867 8.10568 6.575692 6.538506 6.217943 5.819466 7.760234 7.427809 7.917381 6.150286 5.800828 5.560034 NCGC00380970-01!3-hydroxy-2-[[3-(3-hydroxy-6-methylheptanoyl)oxy-8-methylnonanoyl]amino]propanoic acid_RT1 INCHIKEY:ZIMOUPHGHTXJRD-UHFFFAOYSA-N C 21H 39NO 7 417.3 1.61 0 6E,8E,14Z-Hexadecatriene-10,12-diynoic acid_RT3 7.332289 6.604868 6.514472 6.544699 6.244308 7.889482 6.615772 6.882466 6.636893 6.204859 6.176649 8.515108 6.59411 8.59304 7.478108 7.902831 8.163887 7.333654 7.476358 6.905196 6.264148 6.830641 6E,8E,14Z-Hexadecatriene-10,12-diynoic acid_RT3 INCHIKEY:QRMUVFBZROTBPM-ULTUQXKFSA-N C 16H 18O 2 242.1 7.09 0.05 PG(20:0/14:1(9Z)) 7.749422 7.938838 8.219013 7.744593 6.845264 5.37505 7.826798 6.629247 6.584724 6.212699 PG(20:0/14:1(9Z)) INCHIKEY:QXBQVVBNODKSEP-DETHTZBZSA-N C 40H 77O 10P 748.5 0.99 0.25 Hordatine B glucoside 7.60508 7.824599 7.937716 7.475843 7.264354 7.336802 5.893625 7.108631 6.167722 6.783747 6.847823 6.944557 7.519062 6.759151 6.464229 6.626883 7.521809 Hordatine B glucoside HMDB:HMDB30460 C 35H 50N 8O 10 742.4 8.26 0.02 Hirsutin_RT1 8.424482 9.263195 8.058918 8.66256 8.855915 7.475582 7.768874 7.742417 8.233593 8.453279 8.089014 7.775805 8.885223 7.896863 Hirsutin_RT1 HMDB:HMDB35923 C 10H 19NOS 2 233.1 9.58 0.09 Pitavastatin_RT4 6.147843 6.555971 6.453386 7.31392 8.663532 9.009111 8.594356 8.510929 8.922658 8.41714 7.271341 7.111485 7.19107 6.668112 7.84059 7.157418 8.897881 8.216827 8.189311 8.242748 8.075703 7.979633 Pitavastatin_RT4 HMDB:HMDB41991 C 25H 24FNO 4 421.2 9.31 0 S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate 7.677391 7.865551 8.242773 7.355445 7.750843 7.894381 7.48862 7.894313 7.579352 7.432577 7.429879 6.732872 7.166959 7.632898 7.666623 7.834461 8.013249 7.865594 7.489281 7.309842 S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate HMDB:HMDB39585 C 11H 10O 3S 222 11.29 0.36 Isoscutellarein 4'-methyl ether 8-glucuronide 7.544495 Isoscutellarein 4'-methyl ether 8-glucuronide INCHIKEY:ZMYPSKWZWWORAM-XHOQVIGFSA-N C 22H 20O 12 476.1 9.13 0.34 (-)-Dioxibrassinin_RT1 5.405912 6.490602 7.385273 7.427106 7.522375 7.807317 6.927226 7.337803 7.641727 (-)-Dioxibrassinin_RT1 HMDB:HMDB38634 C 11H 12N 2O 2S 2 268 8.74 0.05 MLS001158081-01!N-(3-morpholin-4-ylpropyl)-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide_RT1 6.956014 5.398837 MLS001158081-01!N-(3-morpholin-4-ylpropyl)-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide_RT1 INCHIKEY:BBUOOQKYPVSOBN-UHFFFAOYSA-N C 25H 32N 2O 5 440.2 1.54 0.13 Kanamycin 5.692542 6.33755 7.443101 6.842703 6.139707 5.591715 6.659346 5.971057 5.693801 5.773057 7.275102 7.142291 7.128891 7.54484 7.47797 7.461906 7.227971 Kanamycin CASNO:59-01-8 C 18H 36N 4O 11 484.2 8.81 0.01 D-Glucurono-6,3-lactone_RT2 7.907698 7.539414 7.883072 7.885314 7.39978 7.748556 8.122503 7.922403 7.821924 7.764649 8.114351 7.464015 7.51766 7.965166 D-Glucurono-6,3-lactone_RT2 HMDB:HMDB06355 C 6H 8O 6 176 9.54 0.64 O-Phosphotyrosine_RT2 8.016175 8.117125 7.486438 8.648669 8.58314 8.054444 7.900518 5.615818 8.487398 8.350883 O-Phosphotyrosine_RT2 HMDB:HMDB06049 C 9H 12NO 6P 261 11.61 0 Hypaconitine_RT1 8.647173 8.28385 8.556163 8.829088 8.95592 Hypaconitine_RT1 CASNO:6900-87-4 C 33H 45NO 10 615.3 7.76 0.11 Ethyl aconitate_RT3 8.359917 8.49194 Ethyl aconitate_RT3 HMDB:HMDB40275 C 8H 10O 6 202 11.56 0.79 Pelargonidin 3-(6''-malonylglucoside) 8.143883 7.616058 7.541498 7.729897 7.809862 Pelargonidin 3-(6''-malonylglucoside) INCHIKEY:XLZUBCUKXQFBKB-GRAUSCIISA-O C 24H 23O 13 519.1 9.13 0.47 1-Isothiocyanato-7-(methylthio)heptane_RT9 8.407358 8.4748 1-Isothiocyanato-7-(methylthio)heptane_RT9 HMDB:HMDB38440 C 9H 17NS 2 203.1 26.61 0.42 Thalicpureine_RT3 6.974682 7.734417 6.389587 7.229218 7.52859 6.22092 8.226069 8.40992 7.837226 7.803926 8.04158 7.2856 6.300136 7.508749 8.094552 7.857127 Thalicpureine_RT3 HMDB:HMDB33032 C 22H 27NO 5 385.2 8.77 0.06 MLS000069476-01!1-(2-PYRIMIDYL)PIPERAZINE DIHYDROCHLORIDE_RT2 7.79685 7.737031 7.691799 7.732111 7.33436 7.742131 7.306995 6.919026 7.467357 7.495358 5.51686 7.576152 7.670391 7.353705 7.275237 7.436958 5.387523 7.137465 MLS000069476-01!1-(2-PYRIMIDYL)PIPERAZINE DIHYDROCHLORIDE_RT2 INCHIKEY:NWJLHLTVRVTJGR-UHFFFAOYSA-N C 8H 13ClN 4 200.1 3.89 0.01 N-(3,4-Dimethylphenyl)-3-(3-(nitrophenyl)acrylamide_RT1 7.659662 7.82428 7.713799 7.782279 7.001325 6.261265 7.368914 5.672413 5.733699 7.618556 7.694772 7.72168 7.430623 5.914913 6.749054 6.828681 6.535948 6.161077 N-(3,4-Dimethylphenyl)-3-(3-(nitrophenyl)acrylamide_RT1 CASNO:298217-73-9 C 17H 16N 2O 3 296.1 9.42 0.1 Rifamycin W_RT3 7.684929 6.261518 Rifamycin W_RT3 INCHIKEY:PHKOJKSYBBXXED-QZNTXWAZSA-N C 35H 45NO 11 655.3 3.9 0.36 PI(22:2(13Z,16Z)/20:5(5Z,8Z,11Z,14Z,17Z))_RT1 10.38732 7.183118 10.26875 7.215364 6.87042 10.64575 10.09237 10.52604 9.725814 5.557547 6.986836 6.28798 PI(22:2(13Z,16Z)/20:5(5Z,8Z,11Z,14Z,17Z))_RT1 INCHIKEY:WEEYUFWAKGGCII-SIXJOPLASA-N C 51H 85O 13P 936.6 1.45 0 PI(17:2(9Z,12Z)/17:1(9Z))_RT1 8.643703 8.777422 8.920292 8.923008 PI(17:2(9Z,12Z)/17:1(9Z))_RT1 INCHIKEY:DGGHTFZNZUODRI-ZQPHZOSLSA-N C 43H 77O 13P 832.5 1.43 0.3 (2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid_RT3 5.703978 5.275305 5.366729 8.257752 7.598043 6.427182 5.781987 (2R,3R,4R)-2-Amino-4-hydroxy-3-methylpentanoic acid_RT3 INCHIKEY:OSCCDBFHNMXNME-UHFFFAOYSA-N C 6H 13NO 3 147.1 13.78 0.04 1-(3,5-Dihydroxyphenyl)-2-pentadecanone 8.994359 7.406989 8.264218 7.227105 7.411551 7.148618 6.02571 6.081185 7.698978 6.965142 7.875946 6.99564 6.117273 6.573667 1-(3,5-Dihydroxyphenyl)-2-pentadecanone HMDB:HMDB35283 C 21H 34O 3 334.3 1.46 0 Cyclopiazonic acid 6.881453 7.380545 7.663131 6.438305 7.441843 7.438597 7.678448 7.835876 7.348959 7.351988 7.63823 6.887169 8.221067 7.955015 7.976815 7.779763 7.617845 7.845309 7.599445 7.719702 7.746349 7.719001 7.907485 7.899024 Cyclopiazonic acid CASNO:18172-33-3 C 20H 20N 2O 3 336.1 8.96 0.01 Oxynarcotine_RT1 7.58176 6.639299 7.767606 Oxynarcotine_RT1 HMDB:HMDB30247 C 22H 25NO 8 431.2 5.11 0.48 benzyl 2-neohesperidosyloxy-6-hydroxybenzoate_RT1 5.976613 7.746131 5.769742 5.089952 6.520674 5.703258 5.551513 benzyl 2-neohesperidosyloxy-6-hydroxybenzoate_RT1 INCHIKEY:VRFDHCWJQWIDHH-ILMYICOPSA-N C 26H 32O 13 552.2 1.52 0.04 2-Propenyl propyl disulfide_RT3 8.32621 8.289852 2-Propenyl propyl disulfide_RT3 HMDB:HMDB33912 C 6H 12S 2 148 3.83 0.42 26,26,26-trifluoro-25-hydroxy-27-norvitamin D3 / 26,26,26-trifluoro-25-hydroxy-27-norcholecalciferol 7.822646 7.695016 26,26,26-trifluoro-25-hydroxy-27-norvitamin D3 / 26,26,26-trifluoro-25-hydroxy-27-norcholecalciferol INCHIKEY:QZGLVEKNRHZOIB-PXKDVQFDSA-N C 26H 39F 3O 2 440.3 1.42 0.42 DGTS 26:1 8.339458 5.367939 5.252844 5.643551 5.277789 5.608287 5.677716 6.318862 5.890552 5.403247 5.948731 DGTS 26:1 INCHIKEY:KFFPVBVZFUBYJL-FYWRMAATSA-N C 36H 67NO 7 625.5 1.08 0.71 Margrapine A_RT2 7.631114 8.012625 7.756598 7.72193 8.058546 8.117491 8.560383 8.342564 8.799067 8.247009 8.299179 8.031423 8.007245 8.358727 8.208261 7.792234 8.273815 8.589451 8.673079 8.186143 8.693707 8.01172 7.493784 Margrapine A_RT2 HMDB:HMDB31254 C 21H 23NO 7 401.1 9.77 0 Glycochenodeoxycholic acid 3-glucuronide 7.610499 7.944502 6.436639 Glycochenodeoxycholic acid 3-glucuronide HMDB:HMDB02579 C 32H 51NO 11 625.3 8.15 0.79 Glycerophosphocholine_RT6 6.240169 8.427928 8.570456 7.610224 5.950899 6.082329 6.337111 Glycerophosphocholine_RT6 HMDB:HMDB00086 C 8H 20NO 6P 257.1 13.83 0 (+)-artemisinic acid_RT5 8.636441 (+)-artemisinic acid_RT5 INCHIKEY:PLQMEXSCSAIXGB-SAXRGWBVSA-N C 15H 22O 2 234.2 17.89 0.34 4'-N-desmethylolanzapine_RT1 5.765033 6.6028 7.04747 6.423653 5.044519 5.793095 6.790678 6.918881 6.779995 8.191688 7.316443 6.838573 7.069398 6.542594 7.177487 7.03071 5.327305 4'-N-desmethylolanzapine_RT1 HMDB:HMDB60959 C 16H 18N 4S 298.1 7.17 0 2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan 6.316679 6.603817 5.496399 5.340616 6.29417 6.983516 7.586263 7.189901 2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan HMDB:HMDB40926 C 17H 22O 3 274.2 8.24 0 1-O-Galloylglycerol 6.9909 6.058913 7.417025 6.325397 7.425456 6.577935 6.655874 7.108808 7.090179 7.169485 7.438437 7.177847 7.376981 7.462712 7.479936 7.316638 7.784401 7.32417 6.511253 7.400255 7.502513 7.110427 7.16802 7.241836 1-O-Galloylglycerol HMDB:HMDB39177 C 10H 12O 7 244.1 10.25 0.29 MLS000860026-01!R()-Propylnorapomorphine hydrochloride_RT4 6.046055 8.060967 5.538794 5.777343 6.427839 6.844792 5.77332 7.041272 6.956642 7.157406 6.128962 6.558085 6.240723 5.28556 MLS000860026-01!R()-Propylnorapomorphine hydrochloride_RT4 INCHIKEY:PCOQOGIDTIFQAM-XFULWGLBSA-N C 19H 22ClNO 2 331.1 9.59 0 Marmesin rhamnoside 8.851997 7.746555 7.858767 Marmesin rhamnoside HMDB:HMDB39564 C 20H 24O 8 392.1 9.57 0.31 Isovitexin 7-O-sulfate_RT9 8.827986 9.095148 8.981945 Isovitexin 7-O-sulfate_RT9 INCHIKEY:UAKAGPYTKCXGGC-AKCZXNEISA-N C 21H 20O 13S 512.1 8.99 0.02 Ethyl aconitate_RT1 9.757845 9.487662 9.624401 9.860335 9.656466 9.649436 9.493286 9.250285 9.458299 9.375573 9.189932 9.197381 9.317535 10.03185 9.682323 9.626193 9.744914 9.905164 9.628303 9.696302 9.693876 9.633883 9.375683 9.494745 Ethyl aconitate_RT1 HMDB:HMDB40275 C 8H 10O 6 202 9.09 0.01 MLS001401459-01!IRSOGLADINE MALEATE_RT2 8.146794 6.04513 8.145166 7.870889 7.297151 6.849067 8.038662 8.050309 7.327693 7.207955 6.852546 MLS001401459-01!IRSOGLADINE MALEATE_RT2 INCHIKEY:PJLVTVAIERNDEQ-BTJKTKAUSA-N C 13H 11Cl 2N 5O 4 371 10.35 0.04 Cyanidin 3-O-dimalonyl-laminaribioside_RT2 6.616902 8.376651 7.104199 8.210097 8.39451 8.051408 7.997175 8.61921 8.353559 7.9887 7.688402 7.325579 8.542692 8.671497 8.51133 8.559489 Cyanidin 3-O-dimalonyl-laminaribioside_RT2 HMDB:HMDB29242 C 33H 35O 22 783.2 4.41 0.01 4-Methoxybenzyl O-(2-sulfoglucoside)_RT2 8.364681 4-Methoxybenzyl O-(2-sulfoglucoside)_RT2 HMDB:HMDB34754 C 14H 20O 10S 380.1 9.75 0.34 NCGC00385024-01!2,3,4-trihydroxybutyl 2,4-dihydroxy-6-methylbenzoate_RT1 5.6374 5.705247 7.406232 7.393117 7.880281 7.56973 7.108108 7.463131 6.559081 7.267483 6.673249 7.049081 7.398186 5.474345 7.230402 7.343771 6.256368 6.660945 7.548475 6.492672 6.561242 NCGC00385024-01!2,3,4-trihydroxybutyl 2,4-dihydroxy-6-methylbenzoate_RT1 INCHIKEY:YTCVPMVUPQABQB-UHFFFAOYSA-N C 12H 16O 7 272.1 8.33 0.1 3,5-Dicaffeoyl-4-succinoylquinic acid_RT2 8.823414 7.776803 7.50942 5.684828 8.295659 7.982078 8.20927 7.72963 6.546387 3,5-Dicaffeoyl-4-succinoylquinic acid_RT2 HMDB:HMDB29903 C 29H 28O 15 616.1 8.13 0.18 MLS002172474-01!RX 821002_RT1 6.160162 5.90219 6.268798 5.700425 7.596127 7.329856 7.273614 5.810596 6.903644 7.016272 5.527753 5.884297 6.158535 5.501933 MLS002172474-01!RX 821002_RT1 INCHIKEY:IMPOOMVZVWKSAP-UHFFFAOYSA-N C 12H 15ClN 2O 3 270.1 8.59 0 Neodiospyrin_RT1 6.776465 8.162156 6.820411 6.737329 6.730124 6.68609 6.252356 6.74268 Neodiospyrin_RT1 HMDB:HMDB29538 C 22H 14O 6 374.1 7.59 0.27 Pulcherosine_RT3 6.579662 5.945582 7.272517 5.942761 6.827297 6.860104 7.337759 7.042989 7.59351 6.553221 6.951344 6.544114 6.599886 6.773068 Pulcherosine_RT3 HMDB:HMDB40703 C 27H 29N 3O 9 539.2 8.11 0 Cyanidin 3-galactoside-5-glucoside_RT1 7.240613 7.582255 7.793975 Cyanidin 3-galactoside-5-glucoside_RT1 INCHIKEY:RDFLLVCQYHQOBU-ZIMZFXMASA-O C 27H 31O 16 611.2 9.54 0.01 Vitisidin A 7.393904 7.638847 7.715919 7.324152 7.023555 7.599938 7.284187 7.186727 7.450309 Vitisidin A HMDB:HMDB41596 C 20H 15O 9 399.1 9.47 0.19 NCGC00180352-03!(2S,3S,4S,5R,6S)-6-(2,4-dihydroxy-3,6-diphenylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid_RT1 7.441709 NCGC00180352-03!(2S,3S,4S,5R,6S)-6-(2,4-dihydroxy-3,6-diphenylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid_RT1 INCHIKEY:QQDLPJHEFJKVHT-DEHYRCKRSA-N C 24H 22O 9 454.1 6.44 0.34 MLS001157907-01!(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]propanoic acid_RT7 5.301493 5.699223 6.487131 6.002231 6.571807 7.85486 7.816774 8.25234 8.092119 6.43624 5.365971 7.807904 8.216932 8.328236 5.54862 MLS001157907-01!(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]propanoic acid_RT7 INCHIKEY:VTHSSPXBDLVFRZ-KNQAVFIVSA-N C 25H 27N 5O 5 477.2 10.46 0.55 Droxidopa_RT2 8.095514 8.1619 8.095953 8.172205 8.250076 8.19426 8.049636 7.986718 7.770948 8.005764 7.942215 8.096354 8.272752 8.098266 7.80732 7.888885 7.989408 Droxidopa_RT2 HMDB:HMDB15627 C 9H 11NO 5 213.1 10.61 0.01 2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid_RT1 8.386274 7.365901 7.335151 5.834975 7.932868 7.79958 7.576618 7.376657 2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid_RT1 INCHIKEY:RQMCNDRMPZBEOD-UHFFFAOYSA-N C 7H 8O 8 220 8.95 0.47 14alpha-Hydroxypaxilline 6.015124 6.352268 6.250011 6.37361 7.145647 6.622616 6.024954 14alpha-Hydroxypaxilline HMDB:HMDB40978 C 27H 33NO 5 451.2 8.37 0.54 Isopeonidin 3-xyloside_RT1 7.419737 7.338773 Isopeonidin 3-xyloside_RT1 HMDB:HMDB41755 C 21H 21O 10 433.1 3 0.42 Farnesylcysteine 7.920252 7.774527 7.77138 7.654337 7.818337 8.579325 7.063623 6.933235 7.3316 7.389836 6.914282 7.275161 7.504948 8.115317 7.700226 8.126889 8.439375 8.356637 7.508816 7.815937 7.992745 7.853921 7.572328 7.709046 Farnesylcysteine HMDB:HMDB11627 C 18H 31NO 2S 325.2 7.15 0 Mollicellin A_RT2 9.105556 8.839395 8.323809 9.155714 9.03788 9.034208 8.550295 8.885975 8.610646 8.924061 9.094157 8.345665 8.5198 Mollicellin A_RT2 HMDB:HMDB33339 C 21H 18O 7 382.1 9.37 0.03 4-Methoxybenzyl O-(2-sulfoglucoside)_RT8 8.869578 4-Methoxybenzyl O-(2-sulfoglucoside)_RT8 HMDB:HMDB34754 C 14H 20O 10S 380.1 13.5 0.34 1-Isothiocyanato-3-phenylpropane_RT4 7.945367 7.779921 8.135865 7.87296 8.172519 7.482224 7.360642 7.774491 7.786086 7.797508 7.739257 7.836666 7.691195 7.887826 7.813165 7.936388 7.568834 7.785259 7.500927 1-Isothiocyanato-3-phenylpropane_RT4 HMDB:HMDB38444 C 10H 11NS 177.1 9.22 0.11 10-Acetoxyligustroside_RT1 5.871877 6.455091 7.263978 5.365281 10-Acetoxyligustroside_RT1 HMDB:HMDB35217 C 27H 34O 14 582.2 8.77 0.11 MLS002153942-01!Evoxine522-11-2_RT2 5.934369 6.096489 6.393995 6.517509 6.25552 7.116694 7.14084 5.536414 7.102857 7.641287 7.551136 6.641612 6.136115 6.198988 MLS002153942-01!Evoxine522-11-2_RT2 INCHIKEY:FGANMDNHTVJAHL-CYBMUJFWSA-N C 18H 21NO 6 347.1 10.52 0 Isopeonidin 3-arabinoside_RT3 7.564297 7.677404 Isopeonidin 3-arabinoside_RT3 HMDB:HMDB41750 C 21H 21O 10 433.1 9.12 0.01 Leukotriene E3 7.310157 7.301808 6.687418 6.531682 6.661686 7.049107 5.506504 6.200534 6.368351 6.265748 5.971661 5.827216 6.111036 Leukotriene E3 HMDB:HMDB02355 C 23H 39NO 5S 441.3 1.43 0 DL-Methionine sulfone_RT2 7.304922 7.466323 7.393142 7.562311 7.742898 7.418341 7.774791 7.525732 7.336247 7.875659 7.92362 7.7439 DL-Methionine sulfone_RT2 CASNO:820-10-0 C 5H 11NO 4S 181 9.07 0.07 Trimethadione_RT10 6.970649 7.824632 Trimethadione_RT10 HMDB:HMDB14491 C 6H 9NO 3 143.1 11.6 0.87 Furcelleran_RT8 8.027139 8.055672 8.21804 8.43889 8.024024 7.923521 7.625685 7.687708 8.092976 8.336622 Furcelleran_RT8 HMDB:HMDB37510 C 31H 27NO 4 477.2 9.04 0.02 Quercetin 3-(6''-caffeylgalactoside) 7.453691 7.751719 7.715181 7.407827 7.066231 5.588903 5.513171 Quercetin 3-(6''-caffeylgalactoside) INCHIKEY:IHBVMUCQCZEAPW-FUDOYNPHSA-N C 30H 26O 15 626.1 12.86 0 Rosuvastatin_RT1 8.113524 8.13004 8.447382 8.187184 8.212837 8.15041 8.634941 8.527284 8.697485 8.925465 9.060228 9.287662 8.555557 7.886039 8.200469 8.081968 7.855269 8.117555 9.058429 8.785833 8.680615 8.816258 8.377935 9.115758 Rosuvastatin_RT1 HMDB:HMDB15230 C 22H 28FN 3O 6S 481.2 7.65 0.02 Methylthiomethyl 2-methylbutanethiolate_RT4 9.01893 8.549325 8.913066 9.14668 8.984955 9.006589 8.33254 8.5083 8.35625 8.379545 8.812098 8.704078 8.873867 8.625169 8.68626 8.467315 Methylthiomethyl 2-methylbutanethiolate_RT4 HMDB:HMDB31714 C 7H 14OS 2 178 9.01 0 Pyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine_RT9 8.412236 8.488285 8.639248 8.636833 9.017552 8.258798 8.621175 8.407 8.258378 8.342272 8.614774 8.437048 8.494978 8.407193 8.040834 8.40984 8.363026 8.242498 Pyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine_RT9 HMDB:HMDB32499 C 8H 15NS 2 189.1 25.66 0.08 Cartormin 5.290407 7.290232 7.454387 7.463061 6.523983 5.768869 6.999722 6.638804 7.255999 Cartormin HMDB:HMDB35209 C 27H 29NO 13 575.2 9.59 0.53 5-(Hydroxyphenyl)-gamma-valerolactone-O-sulphate_RT2 5.919934 7.420394 7.147921 5.806556 5-(Hydroxyphenyl)-gamma-valerolactone-O-sulphate_RT2 HMDB:HMDB59993 C 11H 12O 6S 272 10.63 0.51 Frovatriptan 6.285748 6.071957 5.369223 7.708701 8.478494 8.526258 8.152297 8.14811 8.588905 7.944957 8.510269 8.330231 8.575743 7.552039 7.951966 8.17819 8.499955 8.44348 7.871342 8.355512 8.378517 8.553708 Frovatriptan HMDB:HMDB15133 C 14H 17N 3O 243.1 10.66 0 Cluster of "MLS002153393-01!(+/-)-PD 128,907 hydrochloride123594-64-9" 7.73386 7.763329 7.735626 7.651095 7.955863 7.909537 8.185007 8.248643 8.242796 7.978413 8.380422 7.828497 7.556535 7.694517 7.448667 7.807498 7.945655 7.845411 7.99695 7.781892 7.804437 8.098247 8.197912 8.04776 Cluster of "MLS002153393-01!(+/-)-PD 128,907 hydrochloride123594-64-9" INCHIKEY:DCFXOTRONMKUJB-DSHXVJGRSA-N C 14H 20ClNO 3 285.1 10.62 0 MLS002153393-01!(+/-)-PD 128,907 hydrochloride123594-64-9 7.423268 7.473671 7.720433 7.623629 7.738738 7.927027 7.625082 7.348298 7.519724 7.435147 7.565915 7.68267 7.514168 7.687777 7.465995 7.687019 7.83534 MLS002153393-01!(+/-)-PD 128,907 hydrochloride123594-64-9 INCHIKEY:DCFXOTRONMKUJB-DSHXVJGRSA-N C 14H 20ClNO 3 285.1 10.62 0.45 Arborinine_RT2 7.73386 7.763329 7.735626 7.651095 7.955863 7.909537 8.185007 8.248643 8.242796 7.978413 8.380422 7.828497 7.556535 7.694517 7.448667 7.807498 7.945655 7.845411 7.99695 7.781892 7.804437 8.098247 8.197912 8.04776 Arborinine_RT2 HMDB:HMDB30177 C 16H 15NO 4 285.1 10.53 0 1-Isothiocyanato-7-(methylthio)heptane_RT7 8.643955 8.626544 8.540942 8.390305 8.667113 8.605509 8.458167 8.51236 8.199563 1-Isothiocyanato-7-(methylthio)heptane_RT7 HMDB:HMDB38440 C 9H 17NS 2 203.1 23.61 0.41 Chondroitin 4-sulfate 7.47861 7.341609 7.337013 Chondroitin 4-sulfate HMDB:HMDB00652 C 14H 21NO 15S 475.1 10.04 0.66 N-Acetyl-9-O-lactoylneuraminic acid 7.902139 8.174082 7.976832 5.956526 6.945314 5.872353 N-Acetyl-9-O-lactoylneuraminic acid HMDB:HMDB00768 C 14H 23NO 11 381.1 10.61 0.08 Malvidin 3-glucoside_RT1 7.457459 7.511228 7.091398 8.150271 6.856425 6.063445 5.600695 7.057037 7.475416 7.00165 Malvidin 3-glucoside_RT1 HMDB:HMDB30777 C 23H 25O 12 493.1 3.04 0.06 Calomelanol D_RT3 7.995823 Calomelanol D_RT3 INCHIKEY:GQAGUHWGUCXTSY-UHFFFAOYSA-N C 24H 16O 7 416.1 6.51 0.34 Gluten exorphin A5_RT1 7.483402 7.479936 7.379749 7.405035 7.1398 7.253267 7.543442 7.069218 6.409513 6.801385 7.086835 Gluten exorphin A5_RT1 HMDB:HMDB59793 C 29H 38N 5O 9 600.3 1.45 0.36 Viburtinal_RT1 6.780236 6.730075 6.917954 6.682796 6.891716 6.802325 7.153965 7.174527 6.791848 7.3142 7.126379 7.451562 6.817462 6.427731 6.980117 6.671268 6.1306 6.100693 7.307587 7.142516 7.000379 6.951608 6.119068 6.845776 Viburtinal_RT1 HMDB:HMDB36073 C 10H 8O 2 160.1 1.45 0.3 Furcelleran_RT6 7.421395 7.204187 7.341165 7.615103 7.991197 7.564636 Furcelleran_RT6 HMDB:HMDB37510 C 31H 27NO 4 477.2 8.12 0.26 Acipimox_RT4 7.997494 Acipimox_RT4 CASNO:51037-30-0 C 6H 6N 2O 3 154 12.56 0.34 4-(1-Methylethyl)-1-cyclohexene-4-carboxaldehyde_RT6 8.708279 8.923758 8.886778 4-(1-Methylethyl)-1-cyclohexene-4-carboxaldehyde_RT6 HMDB:HMDB59761 C 10H 16O 152.1 16.49 0.13 ent-15-F2c-IsoP 6.007091 6.373008 8.168291 6.347612 6.505843 ent-15-F2c-IsoP INCHIKEY:PXGPLTODNUVGFL-KLCPXQDDSA-N C 20H 34O 5 354.2 9.37 0.15 Tetracosatetraenoyl carnitine 5.41681 6.322987 6.745039 5.66748 6.963269 6.33433 7.283452 Tetracosatetraenoyl carnitine HMDB:HMDB60158 C 31H 53NO 4 503.4 1.44 0.32 Lyciumoside III 7.685376 7.589252 8.100903 8.895808 9.162406 9.137181 7.529404 8.12199 7.552338 7.682316 7.885197 8.882686 Lyciumoside III HMDB:HMDB39553 C 32H 56O 13 648.4 10.38 0.43 PI 41:1_RT4 7.926898 7.955556 7.330735 7.888994 7.829843 7.873703 PI 41:1_RT4 INCHIKEY:BIWJQBOBTWWVNB-GEWZUQDVNA-N C 50H 95O 13P 934.7 10.57 0.02 Vitisifuran B_RT3 6.814947 7.068063 7.098291 6.979546 5.359154 7.202134 7.37963 7.268543 7.523752 Vitisifuran B_RT3 HMDB:HMDB35496 C 56H 40O 12 904.3 8.65 0 Ferulic acid_RT3 7.900915 Ferulic acid_RT3 INCHIKEY:KSEBMYQBYZTDHS-HWKANZROSA-N C 10H 10O 4 194.1 4.24 0.85 (+)-Iridodial_RT2 8.999475 9.097805 9.306505 9.311236 9.502386 9.540777 9.064859 8.789768 9.278676 9.181148 9.091986 (+)-Iridodial_RT2 INCHIKEY:OJGPEAXUHQRLNC-JZKKDOLYSA-N C 10H 16O 2 168.1 20.12 0 Geranylgeranylcysteine_RT2 6.534109 6.194889 7.283098 5.986781 5.944079 6.509208 6.558703 6.84917 7.479259 Geranylgeranylcysteine_RT2 HMDB:HMDB11678 C 23H 37NO 3S 407.2 2.58 0 Angelicin_RT1 6.069949 5.832057 5.481672 8.450954 7.898121 6.515759 7.396971 6.311045 8.43715 7.955911 7.033578 Angelicin_RT1 CASNO:523-50-2 C 11H 6O 3 186 1.4 0 2-(N-Morpholino)ethanesulfonic acid 5.893935 5.531538 5.619352 7.092764 5.668395 6.003247 5.82313 6.161701 2-(N-Morpholino)ethanesulfonic acid CASNO:4432-31-9 C 6H 13NO 4S 195.1 9.29 0.46 Canesceol_RT1 8.211947 8.212399 Canesceol_RT1 HMDB:HMDB34084 C 29H 44O 11 568.3 1.53 0.42 Agrocybenine 6.60792 6.16357 6.163476 6.237719 6.668246 6.653585 8.64325 7.460387 8.327308 6.667222 5.724312 6.009627 6.149565 7.047678 6.017241 6.528244 8.761862 7.217488 8.588903 Agrocybenine HMDB:HMDB41445 C 12H 18N 2O 206.1 1.42 0 Robinetinidol-(4alpha->8)-catechin-(6->4alpha)-robinetinidol_RT1 8.160225 Robinetinidol-(4alpha->8)-catechin-(6->4alpha)-robinetinidol_RT1 INCHIKEY:QZNRDKYJASOYMZ-QBCCLPOMSA-N C 45H 38O 18 866.2 9.42 0.85 Petasinoside_RT2 6.448484 6.964096 7.007796 7.208549 6.520942 7.842256 7.801036 7.14819 6.602095 7.460357 6.680597 7.567884 7.495012 7.702296 8.140791 7.990722 Petasinoside_RT2 HMDB:HMDB30317 C 28H 37NO 9 531.2 7.96 0.68 Gliquidone_RT3 5.737184 5.643207 6.428247 6.906809 6.98579 7.630447 7.092502 7.628854 6.75764 6.196418 7.073645 7.139719 6.873246 6.865423 6.958387 6.646843 7.155268 6.435165 6.406894 Gliquidone_RT3 HMDB:HMDB15381 C 27H 33N 3O 6S 527.2 8.53 0 C.I. Solvent Red 80_RT2 8.022521 8.261387 8.194687 8.038193 7.833837 7.940081 7.879226 7.964176 8.049873 C.I. Solvent Red 80_RT2 HMDB:HMDB37521 C 18H 16N 2O 3 308.1 8.39 0.02 Paramethadione_RT2 7.898676 7.827164 7.833902 8.046978 7.914475 8.053451 7.493719 7.487814 7.632993 7.588852 7.690867 7.604513 8.100006 8.013929 7.801493 7.617788 7.856235 7.80076 7.729809 7.712302 7.704184 7.676718 7.500504 7.48561 Paramethadione_RT2 HMDB:HMDB14755 C 7H 11NO 3 157.1 1.59 0 Cycloaspeptide H_130057_RT1 7.815643 7.903282 7.783021 7.806546 Cycloaspeptide H_130057_RT1 INCHIKEY:CEQGGZQHZPZNPF-QIOUBPJRSA-N C 37H 45N 5O 7 671.3 8.18 0.1 3-Amino-1-methyl-5H-pyrido[4,3-b]indole_RT4 7.729055 3-Amino-1-methyl-5H-pyrido[4,3-b]indole_RT4 HMDB:HMDB33188 C 12H 11N 3 197.1 14.08 0.34 PS(O-18:0/16:0) 7.630475 7.168626 7.363837 6.408497 5.494156 6.119192 6.824742 7.584686 6.22454 PS(O-18:0/16:0) INCHIKEY:WGQINUMYEINSSF-AMAPPZPBSA-N C 40H 80NO 9P 749.6 1.02 0.28 Repenol_RT2 6.504438 5.869538 6.341376 6.666267 5.8801 7.413595 7.261065 7.032767 5.616968 Repenol_RT2 INCHIKEY:MQAHKRVNVQQRHE-UHFFFAOYSA-N C 18H 12O 10 388 10.63 0 Desaminosulfamethazine_RT1 7.400782 5.829476 5.46043 7.19298 8.068122 5.625087 7.732767 6.680917 Desaminosulfamethazine_RT1 CASNO:6149-31-1 C 12H 13N 3O 2S 263.1 8.76 0.34 5-Dehydroavenasterol 6.043983 6.095841 6.618495 7.54276 6.146688 5-Dehydroavenasterol HMDB:HMDB06852 C 29H 46O 410.4 1.47 0.03 20,20,20-Trifluoroleukotriene E4_RT3 7.158217 7.391449 7.54845 7.239269 7.473699 6.824844 7.172912 6.94931 6.794053 6.103866 6.791789 6.41809 5.361693 20,20,20-Trifluoroleukotriene E4_RT3 CASNO:131074-64-1 C 23H 34F 3NO 5S 493.2 10.77 0 UDP-3-(3R-hydroxy-tetradecanoyl)-alphaD-glucosamine 7.907027 8.026799 8.230431 7.864185 8.221647 7.66151 6.280844 5.503245 5.880883 7.341322 7.451406 7.634539 7.689402 7.31445 6.71076 6.025847 UDP-3-(3R-hydroxy-tetradecanoyl)-alphaD-glucosamine INCHIKEY:ZFPNNOXCEDQJQS-YVZQRBIDSA-N C 29H 51N 3O 18P 2 791.3 9.76 0 12-oxo-PDA_RT3 7.945608 12-oxo-PDA_RT3 INCHIKEY:PMTMAFAPLCGXGK-JMTMCXQRSA-N C 18H 28O 3 292.2 3.65 0.34 PI(18:4(6Z,9Z,12Z,15Z)/0:0)_RT3 7.536277 PI(18:4(6Z,9Z,12Z,15Z)/0:0)_RT3 INCHIKEY:RZLNVOWKGBDTLF-PDWVIOGTSA-N C 27H 45O 12P 592.3 3.26 0.85 Callistephin_RT2 8.590498 8.342509 5.858239 6.783405 Callistephin_RT2 INCHIKEY:ABVCUBUIXWJYSE-LYSKGYAKSA-O C 21H 21O 10 433.1 7.97 0.52 Armillarinin_RT1 6.528551 6.88308 7.108419 6.638908 7.396199 7.191826 7.54316 8.494788 8.402941 8.666905 8.250379 8.388026 6.9853 6.373176 7.247865 7.022234 6.713511 7.348288 7.977656 7.919952 9.185674 7.612211 8.028965 8.229445 Armillarinin_RT1 HMDB:HMDB31674 C 24H 29ClO 7 464.2 7.58 0.01 Glucoerucin 6.682056 6.699094 6.154157 6.7177 7.472518 5.211285 6.256806 5.896373 Glucoerucin HMDB:HMDB38403 C 12H 23NO 9S 3 421.1 8.55 0.08 (E)-1-Propenyl 1-(propylthio)propyl disulfide_RT4 7.446999 (E)-1-Propenyl 1-(propylthio)propyl disulfide_RT4 HMDB:HMDB33072 C 9H 18S 3 222.1 16.68 0.34 Gemichalcone B_RT1 8.18713 8.028183 7.923286 7.682168 7.977779 8.240313 7.890233 7.766128 6.912303 7.088226 7.390849 8.125583 7.512002 8.072594 9.044103 8.665704 7.712546 7.7533 7.614154 7.971335 8.003275 7.837584 Gemichalcone B_RT1 INCHIKEY:YKTQNXNBVRMYNF-VFZUQKNSSA-N C 29H 26O 7 486.2 8.5 0.02 Cefamandole nafate 7.563089 7.586293 7.205623 7.226494 Cefamandole nafate CASNO:57268-80-1 C 19H 18N 6O 6S 2 490.1 9.68 0.2 3-O-Galloyl-1,4-galactarolactone 7.800191 7.692147 5.437138 7.829268 7.316956 6.79513 7.058056 7.323756 7.173177 3-O-Galloyl-1,4-galactarolactone HMDB:HMDB37201 C 13H 12O 11 344 8.28 0.02 MLS001074064-01!Bentyl_RT3 5.680592 6.588151 6.808921 6.923897 7.201441 7.287828 6.056952 6.675249 MLS001074064-01!Bentyl_RT3 INCHIKEY:GUBNMFJOJGDCEL-UHFFFAOYSA-N C 19H 36ClNO 2 345.2 6.95 0.4 Asticolorin A 6.051217 7.530549 6.498005 6.901443 6.961892 5.972994 Asticolorin A HMDB:HMDB30133 C 33H 30O 7 538.2 1.53 0.01 Lipoic acid_RT6 7.335742 Lipoic acid_RT6 INCHIKEY:AGBQKNBQESQNJD-SSDOTTSWSA-N C 8H 14O 2S 2 206 14.66 0.34 Doxycycline_RT5 6.618087 6.736544 5.779328 7.359646 5.976075 Doxycycline_RT5 CASNO:564-25-0 C 22H 24N 2O 8 444.2 11.02 0.01 Flupoxam 5.739532 7.881312 7.680386 7.546851 7.163544 Flupoxam HMDB:HMDB41341 C 19H 14ClF 5N 4O 2 460.1 10.12 0 1-Propenyl propyl disulfide_RT4 8.52161 1-Propenyl propyl disulfide_RT4 HMDB:HMDB41392 C 6H 12S 2 148 4.81 0.34 Trimethobenzamide_RT1 8.541858 Trimethobenzamide_RT1 HMDB:HMDB14800 C 21H 28N 2O 5 388.2 8.07 0.34 DGDG 38:12_RT1 7.628466 DGDG 38:12_RT1 INCHIKEY:IAUNNZVLQVRENS-AHYDGTQZSA-N C 53H 76O 15 952.5 6.51 0.34 Glu-Glu-Lys 6.326816 6.067637 6.96954 8.5158 Glu-Glu-Lys INCHIKEY:LGYZYFFDELZWRS-UHFFFAOYSA-N C 16H 28N 4O 8 404.2 10.62 0.62 1-Methoxyspirobrassinin_RT2 6.981258 7.420719 7.206752 7.190489 7.135335 7.632624 6.818162 7.129258 6.692948 6.148566 7.911824 1-Methoxyspirobrassinin_RT2 HMDB:HMDB34303 C 12H 12N 2O 2S 2 280 11.87 0.04 PI(21:0/20:2(11Z,14Z))_RT1 7.465897 7.297234 7.692829 6.132909 6.442888 7.911914 8.009596 7.468832 7.626656 6.758662 6.605975 6.333805 PI(21:0/20:2(11Z,14Z))_RT1 INCHIKEY:XSLJINBDVFQRSL-DPSPLMKBSA-N C 50H 93O 13P 932.6 2.54 0.17 Hypaconitine_RT2 8.845315 8.64609 8.379735 8.711577 8.832499 8.986136 9.005007 8.87702 Hypaconitine_RT2 CASNO:6900-87-4 C 33H 45NO 10 615.3 8 0.29 Glucocaffeic acid_RT2 6.688092 6.768248 8.221252 7.383898 Glucocaffeic acid_RT2 HMDB:HMDB34313 C 15H 18O 9 342.1 8.32 0.58 8-Acetoxy-4'-methoxypinoresinol 4-glucoside_RT1 7.046025 7.576385 6.321258 6.897404 7.883 7.439053 6.629111 6.070573 6.960881 6.746189 7.353179 7.325698 7.073804 8-Acetoxy-4'-methoxypinoresinol 4-glucoside_RT1 HMDB:HMDB33278 C 29H 36O 13 592.2 8.61 0 DG(18:1(9Z)/14:0/0:0) 7.691773 7.65064 7.61183 7.40921 7.370996 7.575791 6.874151 6.029067 7.00364 6.402245 5.977981 6.948106 7.563263 7.484452 7.445211 7.195748 7.244849 7.251031 6.772829 7.329788 7.067411 6.750324 6.451631 6.089887 DG(18:1(9Z)/14:0/0:0) HMDB:HMDB07211 C 35H 66O 5 566.5 8.27 0 Dihydro-6-isopropyl-2,4-dimethyl-4H-1,3,5-dithiazine_RT1 7.269554 Dihydro-6-isopropyl-2,4-dimethyl-4H-1,3,5-dithiazine_RT1 HMDB:HMDB40332 C 8H 17NS 2 191.1 0.17 0.34 Pefloxacin N-oxide_RT2 7.657795 7.7044 7.528929 7.437217 7.754177 7.6391 7.608132 7.138199 7.563015 7.465131 7.211146 7.356606 7.532856 6.961955 7.086058 7.44099 7.208633 7.141439 7.449254 7.28535 6.492171 6.894313 5.566888 5.598478 Pefloxacin N-oxide_RT2 HMDB:HMDB60613 C 17H 20FN 3O 4 349.1 9.26 0 2-Acetolactate_RT5 9.27564 6.023652 5.521919 7.273283 5.502116 9.203092 9.160868 6.261419 5.523728 2-Acetolactate_RT5 INCHIKEY:NMDWGEGFJUBKLB-UHFFFAOYSA-N C 5H 8O 4 132 7.11 0.71 Dihydro-5-(2-octenyl)-2(3H)-furanone 8.290854 8.18913 8.260934 8.593929 8.131731 8.257339 5.721336 7.94071 7.860732 7.920372 7.886463 8.317959 8.145333 8.16956 5.771655 6.954062 5.838896 7.866143 7.812971 5.620497 Dihydro-5-(2-octenyl)-2(3H)-furanone HMDB:HMDB30867 C 12H 20O 2 196.1 19.71 0 Clitocine 5.433513 6.511581 6.693489 7.832206 7.08701 7.458217 6.129248 5.573854 6.83157 6.165165 6.823974 6.435865 5.698951 5.746803 Clitocine HMDB:HMDB33718 C 9H 13N 5O 6 287.1 10.25 0 Aconitine 9.037249 9.012833 9.008204 9.213623 8.908957 8.957644 8.185802 8.46131 8.908297 9.038326 8.752705 9.192983 9.080309 9.094993 8.767583 8.670311 8.139439 8.19019 Aconitine CASNO:302-27-2 C 34H 47NO 11 645.3 7.93 0 2-Phenylglycine_RT4 5.652512 6.950477 6.762079 7.160009 6.24615 8.160625 5.89764 5.534856 2-Phenylglycine_RT4 HMDB:HMDB02210 C 8H 9NO 2 151.1 7.38 0.43 L-Hypoglycin A 7.571359 7.669067 7.223817 7.864432 7.898724 7.551478 7.587392 7.756004 7.694089 7.789806 7.642484 7.589631 7.662652 7.84976 7.317715 7.523247 7.801774 7.752694 L-Hypoglycin A HMDB:HMDB29427 C 7H 11NO 2 141.1 8.86 0.43 4R-aminopentanoic acid_RT4 7.454211 7.753315 8.119573 7.787869 7.764993 8.113443 8.041633 4R-aminopentanoic acid_RT4 INCHIKEY:ABSTXSZPGHDTAF-SCSAIBSYSA-N C 5H 11NO 2 117.1 10.23 0.31 MLS001332396-01!Quinine hemisulfate salt monohydrate_RT4 6.729649 6.618723 6.179964 6.162601 6.312645 6.482616 5.733511 5.961224 6.947054 7.555932 7.24962 MLS001332396-01!Quinine hemisulfate salt monohydrate_RT4 INCHIKEY:ZYCWGZVLCXRARB-QTEGFKMESA-N C 20H 28N 2O 7S 440.2 9.92 0.22 Glabrescione B_RT3 7.755421 7.744211 7.89661 7.807797 7.841714 7.801678 7.162528 7.147593 7.764235 7.183626 7.139822 7.712622 6.4175 Glabrescione B_RT3 INCHIKEY:RHXDATRKLOYVTC-UHFFFAOYSA-N C 27H 30O 6 450.2 9.33 0 1,2,4,5,7-Pentathiocane 5.690133 8.680243 7.17267 7.197806 7.284752 6.671689 1,2,4,5,7-Pentathiocane HMDB:HMDB39431 C 3H 6S 5 201.9 19.19 0.46 N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide_RT2 8.330156 8.455644 9.335922 8.484239 9.244738 8.906713 7.48534 6.397539 8.3681 9.255253 8.016169 9.236773 N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide_RT2 HMDB:HMDB32224 C 18H 21N 3O 4 343.2 9.83 0.01 Coproporphyrinogen I_RT1 7.266336 Coproporphyrinogen I_RT1 HMDB:HMDB02158 C 36H 44N 4O 8 660.3 7.7 0.34 1-Isothiocyanato-7-(methylthio)heptane_RT10 7.976455 1-Isothiocyanato-7-(methylthio)heptane_RT10 HMDB:HMDB38440 C 9H 17NS 2 203.1 28.25 0.85 Spinosin 6'''-(E)-sinapoyl ester_RT2 6.692021 7.194506 7.374058 7.441565 9.278859 7.441816 5.774121 5.050206 5.358935 Spinosin 6'''-(E)-sinapoyl ester_RT2 INCHIKEY:BFWPTYMTWQBGHH-CPMAPKTOSA-N C 39H 42O 19 814.2 9.93 0 MLS002153789-01!Benfluorex hydrochloride23642-66-2_RT5 8.285618 6.976702 7.166614 5.83225 5.60182 5.607956 9.545275 7.383021 MLS002153789-01!Benfluorex hydrochloride23642-66-2_RT5 INCHIKEY:NLOALSPYZIIXEO-UHFFFAOYSA-N C 19H 21ClF 3NO 2 387.1 13.99 0.33 NCGC00380524-01!(2R)-2-[(E)-3-[3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid_RT2 8.236409 8.027775 8.049991 8.070374 7.962773 8.314724 8.169706 8.217777 8.234095 8.039442 8.059131 7.720249 8.176115 8.198109 8.176248 8.184114 7.993458 8.237248 8.162733 8.046168 8.214761 8.102847 8.076746 8.178123 NCGC00380524-01!(2R)-2-[(E)-3-[3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid_RT2 INCHIKEY:SNKFFCBZYFGCQN-FTNWOIIGSA-N C 36H 30O 16 718.2 21.06 0.17 Spinochalcone B_RT2 7.299715 8.105719 7.172441 6.988341 8.201768 7.678426 5.595983 6.574425 5.18208 6.214272 6.879206 7.16812 7.130109 8.638211 7.894951 7.723224 7.755886 7.269415 7.099381 6.943862 6.152237 Spinochalcone B_RT2 INCHIKEY:XKBWBVSFQXIHLM-ACCUITESSA-N C 25H 26O 3 374.2 9.48 0 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide 9.46556 9.417864 9.759783 9.402125 8.492164 9.560599 6.563178 5.827271 6.297209 5.18814 9.279113 7.273073 6.912519 7.103987 7.28101 6.825396 6.096052 6.408968 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide HMDB:HMDB60383 C 16H 23N 3O 8 385.1 9.16 0 N-palmitoyl proline 8.06901 7.708412 8.099663 N-palmitoyl proline INCHIKEY:XOAIXMQPJQVGRV-IBGZPJMESA-N C 21H 39NO 3 353.3 9.45 0.33 Sesaminol glucosyl-(1->2)-[glucosyl-(1->6)]-glucoside 6.416072 6.069705 6.514666 6.198299 5.390352 7.228195 6.010991 5.861291 6.529534 6.314193 5.336258 Sesaminol glucosyl-(1->2)-[glucosyl-(1->6)]-glucoside HMDB:HMDB41211 C 38H 48O 22 856.3 10.57 0.01 Tetrahydrodipicolinate_RT1 5.405802 5.04572 7.622437 7.142049 7.316013 7.086307 7.469376 5.179111 5.366697 5.309729 6.602027 7.261042 7.2616 7.278426 7.789673 6.36508 6.99269 6.360103 5.580051 Tetrahydrodipicolinate_RT1 HMDB:HMDB12289 C 7H 9NO 4 171.1 9.3 0.01 Isosyringinoside_RT3 6.602174 6.814293 6.939326 7.014469 7.406363 7.44592 5.744168 6.066131 5.70027 5.499556 6.407696 6.540854 7.112783 7.014398 Isosyringinoside_RT3 HMDB:HMDB40814 C 23H 34O 14 534.2 10.43 0 4-Methoxybenzyl O-(2-sulfoglucoside)_RT12 8.039456 4-Methoxybenzyl O-(2-sulfoglucoside)_RT12 HMDB:HMDB34754 C 14H 20O 10S 380.1 18.62 0.34 cis-Miyabenol C_RT1 6.093027 5.9546 7.186989 6.976999 5.604698 5.744634 cis-Miyabenol C_RT1 HMDB:HMDB41555 C 42H 32O 9 680.2 7.4 0 MLS001146900-01!9-Amino-1,2,3,4-tetrahydroacridine hydrochloride hydrate 7.682226 6.658258 MLS001146900-01!9-Amino-1,2,3,4-tetrahydroacridine hydrochloride hydrate INCHIKEY:PXGRMZYJAOQPNZ-UHFFFAOYSA-N C 13H 17ClN 2O 252.1 8.85 0.09 Apetalolide_RT2 8.015257 Apetalolide_RT2 INCHIKEY:IGOQXOXLHZFPHW-GIDUJCDVSA-N C 26H 24O 5 416.2 6.48 0.34 Orciprenaline-3-O-sulfate 7.241254 Orciprenaline-3-O-sulfate HMDB:HMDB60609 C 11H 17NO 6S 291.1 8.14 0.34 BL V 8.199173 8.2032 8.17928 8.489133 7.855247 7.921004 7.211254 5.507627 6.611736 7.014176 7.892553 8.243719 6.880768 6.549861 7.415094 BL V HMDB:HMDB39567 C 22H 16O 9 424.1 12.94 0 Ethyl propyl disulfide_RT4 7.68044 7.318359 7.975141 Ethyl propyl disulfide_RT4 HMDB:HMDB33053 C 5H 12S 2 136 7.62 0.22 Lyoniresinol 9'-sulfate_RT2 5.280678 6.762642 6.533418 7.620703 7.578109 6.294011 6.387404 6.889462 5.994487 7.289279 7.499048 6.437909 Lyoniresinol 9'-sulfate_RT2 HMDB:HMDB39926 C 22H 28O 11S 500.1 9.68 0.02 MLS000860066-01!3-Methyl-6-[3-(trifluoromethyl)phenyl]-1,2,4-triazolo[4,3-b]pyridazine 6.244039 6.620875 5.907382 6.122959 6.422876 6.368303 6.146361 7.665606 7.641837 7.597428 8.004117 7.341254 7.373525 6.619428 5.825683 6.078988 6.099592 5.7634 MLS000860066-01!3-Methyl-6-[3-(trifluoromethyl)phenyl]-1,2,4-triazolo[4,3-b]pyridazine INCHIKEY:GUOQUXNJZHGPQF-UHFFFAOYSA-N C 13H 9F 3N 4 278.1 10.08 0 4'-Chloroaurone_RT4 7.80718 7.441643 7.366941 7.359594 7.503555 7.771265 7.370075 8.121453 8.105022 8.40868 7.423573 7.66659 8.244347 7.724686 7.578301 4'-Chloroaurone_RT4 INCHIKEY:JIWJNEVCSMZRGO-ZROIWOOFSA-N C 15H 9ClO 2 256 10.73 0.68 1-Isothiocyanato-7-(methylthio)heptane_RT8 8.665112 8.680789 8.720623 8.41041 8.434807 8.355521 8.473005 8.474659 8.075096 8.336873 8.478543 1-Isothiocyanato-7-(methylthio)heptane_RT8 HMDB:HMDB38440 C 9H 17NS 2 203.1 24.92 0.28 Orotidylic acid_RT2 6.510182 5.438289 7.206076 5.774858 Orotidylic acid_RT2 HMDB:HMDB00218 C 10H 13N 2O 11P 368 21.54 0.15 Phosphatidylinositol lyso 18:1_RT3 5.382132 6.207002 7.405922 7.57312 8.092899 Phosphatidylinositol lyso 18:1_RT3 INCHIKEY:OVHGUPNHWUHPOM-DBFVMBBUSA-N C 27H 51O 12P 598.3 11.74 0.59 9,12-dioxo-dodecanoic acid_RT2 6.423183 6.076254 7.263428 6.988863 6.6412 6.331489 9,12-dioxo-dodecanoic acid_RT2 INCHIKEY:DRCRMCBLQUKXIB-UHFFFAOYSA-N C 12H 20O 4 228.1 7.52 0.55 CPA(18:2(9Z,12Z)/0:0)_RT2 5.731851 5.530326 6.825601 5.587054 7.58364 6.916468 6.679076 CPA(18:2(9Z,12Z)/0:0)_RT2 HMDB:HMDB07007 C 21H 37O 6P 416.2 8.77 0 Tephcalostan C_RT2 7.296751 7.723571 7.574251 7.48544 7.469945 7.346598 7.20698 Tephcalostan C_RT2 INCHIKEY:CRYRNGYGSBBFAR-UHFFFAOYSA-N C 21H 16O 7 380.1 9.33 0.58 2,5-Furandicarboxylic acid 7.88611 7.797492 7.82732 7.773592 7.623244 7.502991 6.343501 6.622472 7.162542 7.450524 7.427606 7.611932 7.334576 7.436567 6.221491 2,5-Furandicarboxylic acid HMDB:HMDB04812 C 6H 4O 5 156 9.52 0 Bis(4-fluoro-3-nitrophenyl)sulfone_RT2 6.991733 5.880855 6.415699 6.680344 6.697688 7.473216 Bis(4-fluoro-3-nitrophenyl)sulfone_RT2 CASNO:312-30-1 C 12H 6F 2N 2O 6S 344 12 0.31 PC(18:0/P-16:0) 7.971371 PC(18:0/P-16:0) HMDB:HMDB08060 C 42H 84NO 7P 745.6 13.64 0.34 MLS001332533-01!82640-04-8_RT2 6.752318 6.467117 7.207424 6.344618 6.592414 6.450777 5.906911 MLS001332533-01!82640-04-8_RT2 INCHIKEY:BKXVVCILCIUCLG-UHFFFAOYSA-N C 28H 28ClNO 4S 509.1 9.32 0.21 10S,11R-dichloro-7,11-dimethyl-3-methylene-4R-hydroxy-6E,8E,12-tridecatrienoic acid_RT2 7.676364 7.507492 7.406199 8.069818 8.295015 8.107647 7.712185 7.771039 10S,11R-dichloro-7,11-dimethyl-3-methylene-4R-hydroxy-6E,8E,12-tridecatrienoic acid_RT2 INCHIKEY:CYRVLPXRQULBHZ-WHGSSFCCSA-N C 16H 22Cl 2O 3 332.1 8.82 0 Linezolid_RT1 7.537025 7.359881 7.883173 Linezolid_RT1 CASNO:165800-03-3 C 16H 20FN 3O 4 337.1 9.81 0.21 Prostaglandin A2 methyl ester_RT7 7.299201 8.30829 8.255335 7.862895 7.428003 7.906907 9.642939 8.40134 8.614607 7.19218 7.487035 7.881164 7.553716 7.939693 6.695973 5.779837 Prostaglandin A2 methyl ester_RT7 CASNO:31753-19-2 C 21H 32O 4 348.2 14.88 0.01 o-Hydroxyatorvastatin-d5 8.149386 6.775548 7.845426 6.972558 7.198628 7.05549 6.597888 7.973105 5.637304 6.827931 6.412842 o-Hydroxyatorvastatin-d5 CASNO:777841-55-1 C 33H 35FN 2O 6 579.3 1.41 0 Artomunoxanthone_RT5 7.529783 Artomunoxanthone_RT5 INCHIKEY:JBNMCXJOVKMBOP-UHFFFAOYSA-N C 26H 24O 7 448.2 7.83 0.34 3-Phenyl-4-pentenal_RT10 9.154051 9.090922 9.101288 8.944636 8.929743 9.26566 8.994409 9.228407 9.076708 9.056198 8.859458 3-Phenyl-4-pentenal_RT10 HMDB:HMDB38790 C 11H 12O 160.1 20.03 0.77 4-amino-5-hydroxymethyl-2-methylpyrimidine_RT4 8.697412 8.685299 8.644591 8.824068 8.81952 8.850066 8.812145 8.647943 8.953895 8.849313 8.505562 7.288489 8.13019 8.579063 9.14065 8.712109 8.717058 8.806997 8.919078 8.833022 8.678015 4-amino-5-hydroxymethyl-2-methylpyrimidine_RT4 INCHIKEY:VUTBELPREDJDDH-UHFFFAOYSA-N C 6H 9N 3O 139.1 7.3 0.58 Lyciumoside VII 7.073548 7.160262 7.071315 7.238628 6.875335 6.803256 6.668049 7.275608 6.690402 7.265865 6.730153 7.116047 6.871981 7.198478 7.241992 7.11147 7.273197 7.412152 7.200393 5.739231 Lyciumoside VII HMDB:HMDB33501 C 44H 74O 21 938.5 7.69 0.03 4beta-(2-Aminoethylthio)catechin_RT1 5.067376 7.736104 7.636112 7.328643 6.878189 7.359158 4beta-(2-Aminoethylthio)catechin_RT1 HMDB:HMDB37475 C 17H 19NO 6S 365.1 7.34 0.07 MLS001076329-01!HYOSCINE HYDROCHLORIDE_RT3 6.472515 6.29373 6.674059 6.827546 6.783075 8.195912 7.203133 6.907819 7.149516 7.385692 5.901291 MLS001076329-01!HYOSCINE HYDROCHLORIDE_RT3 INCHIKEY:KXPXJGYSEPEXMF-GENQDRINSA-N C 17H 22ClNO 4 339.1 13.74 0.15 Cinacalcet_RT2 6.608483 8.395135 8.443954 8.093336 6.963159 8.321733 8.710442 8.614886 8.17406 8.438062 8.878049 8.424033 8.382531 7.384778 7.282592 8.609374 8.705961 8.577781 7.729137 Cinacalcet_RT2 HMDB:HMDB15147 C 22H 22F 3N 357.2 8.07 0.17 Cadabicine methyl ether 5.722912 6.185546 7.472895 7.067159 5.829986 7.160275 7.341395 6.99169 7.419689 7.761075 5.982755 Cadabicine methyl ether HMDB:HMDB39857 C 26H 31N 3O 4 449.2 9.24 0.24 Triclosan glucuronide 7.72276 7.801101 8.071943 7.589602 7.443778 7.266154 Triclosan glucuronide HMDB:HMDB61386 C 18H 15Cl 3O 8 464 9.46 0.32 Vitisifuran B_RT2 7.470048 6.870439 Vitisifuran B_RT2 HMDB:HMDB35496 C 56H 40O 12 904.3 5.72 0.44 Quazepam 7.518095 6.719409 Quazepam HMDB:HMDB15528 C 17H 11ClF 4N 2S 386 8.99 0.06 N-(4-Hydroxycinnamoyl)tyrosine_RT2 6.054703 6.754507 5.997704 7.538928 7.797961 6.057237 6.043746 6.828471 N-(4-Hydroxycinnamoyl)tyrosine_RT2 HMDB:HMDB39502 C 18H 17NO 5 327.1 7.24 0.05 2,5-Dihydro-2,4,5-trimethyloxazole_RT7 5.702156 7.943442 7.670198 7.55802 5.343388 5.154968 5.781622 7.216171 6.959626 2,5-Dihydro-2,4,5-trimethyloxazole_RT7 HMDB:HMDB31199 C 6H 11NO 113.1 25.63 0 LysoPE(0:0/14:1(9Z))_RT1 5.935011 8.269409 7.363538 LysoPE(0:0/14:1(9Z))_RT1 HMDB:HMDB11471 C 19H 38NO 7P 423.2 7.11 0.61 Desacetylcefotaxime_RT2 6.176612 6.152221 7.41655 6.836786 6.785589 6.833372 6.162526 6.601442 6.585185 6.713581 6.652226 7.005075 Desacetylcefotaxime_RT2 HMDB:HMDB41868 C 14H 15N 5O 6S 2 413 11.51 0 6-Hydroxy-6a,12a-dehydro-alpha-toxicarol_RT3 6.292607 7.721424 6.050367 7.154069 6.380873 6-Hydroxy-6a,12a-dehydro-alpha-toxicarol_RT3 INCHIKEY:NVIZHSSHHRHDLE-UHFFFAOYSA-N C 23H 20O 8 424.1 10.54 0.03 D-Ornithine_RT2 5.7337 7.31867 D-Ornithine_RT2 CASNO:348-66-3 C 5H 12N 2O 2 132.1 13.45 0.36 1,2-Dilinoleoyl-sn-glycero-3-phospho-(1'-rac-glycerol) 6.450474 5.033794 6.850113 7.035294 5.507736 6.771791 7.256085 1,2-Dilinoleoyl-sn-glycero-3-phospho-(1'-rac-glycerol) CASNO:774172-16-6 C 42H 75O 10P 770.5 0.97 0.21 N-desalkyludenafil 6.000386 5.602978 7.200974 7.651734 6.796329 6.951839 7.53355 6.820339 8.45526 7.706582 7.612898 7.077753 6.141281 7.455187 7.33813 7.446405 N-desalkyludenafil HMDB:HMDB61071 C 18H 23N 5O 4S 405.1 8.89 0 Dichamanetin 6.312529 6.356856 6.46524 7.305237 6.973301 6.700089 6.445883 6.516269 7.273007 7.028019 7.683074 7.853307 7.733891 6.627427 7.429586 7.599915 6.324964 5.922461 6.069893 Dichamanetin INCHIKEY:WBZSDBHJYZORRP-UHFFFAOYSA-N C 29H 24O 6 468.2 10.17 0 Carphenazine_RT2 7.676383 Carphenazine_RT2 HMDB:HMDB15172 C 23H 29N 3O 2S 411.2 4.27 0.34 Berberine chloride_RT3 7.740821 8.244217 7.877086 7.668333 7.252941 7.186649 7.678858 6.836388 7.741175 7.336287 7.103849 7.278286 7.227909 6.950284 Berberine chloride_RT3 HMDB:HMDB41837 C 20H 18ClNO 4 371.1 20.84 0.02 mirtazapine_RT4 9.096251 9.435864 9.4425 9.169002 mirtazapine_RT4 INCHIKEY:RONZAEMNMFQXRA-INIZCTEOSA-N C 17H 19N 3 265.2 14.17 0.27 PG(19:1(9Z)/13:0) 7.998013 9.660687 8.251781 7.900024 8.28542 7.18524 6.021974 5.337828 8.527752 8.416306 8.482064 7.641387 7.520438 7.577775 5.626827 7.429532 7.35863 PG(19:1(9Z)/13:0) INCHIKEY:WMRHVNPMUJEDMG-NCAZSXBNSA-N C 38H 73O 10P 720.5 0.93 0 5(6)-Pentyl-1,4-dioxan-2-one_RT2 6.356865 5.116795 6.792973 7.273017 5(6)-Pentyl-1,4-dioxan-2-one_RT2 HMDB:HMDB37146 C 18H 32O 6 344.2 7.38 0.56 Hydralazine pyruvate hydrazone_RT1 7.327444 8.425369 7.329262 7.21103 8.580737 Hydralazine pyruvate hydrazone_RT1 HMDB:HMDB61143 C 11H 10N 4O 2 230.1 4.3 0.5 9,10-dimethoxy-13-hydroxy-11-octadecenoic acid 7.052614 7.13806 6.898042 6.935564 6.732718 7.19554 6.036465 6.514382 5.797256 6.429443 9,10-dimethoxy-13-hydroxy-11-octadecenoic acid INCHIKEY:NOFLXSQXUWLFHC-FOCLMDBBSA-N C 20H 38O 5 358.3 1.42 0 Gossypetin 3-glucuronide-8-glucoside 7.742073 6.394208 6.135417 Gossypetin 3-glucuronide-8-glucoside INCHIKEY:OQGHLKIINJRWAG-IGCQMJPPSA-N C 27H 28O 19 656.1 9.54 0.42 N,N'-Bis(g-glutamyl)-3,3'-(1,2-propylenedithio)dialanine_RT4 7.492445 8.289303 N,N'-Bis(g-glutamyl)-3,3'-(1,2-propylenedithio)dialanine_RT4 HMDB:HMDB38667 C 19H 32N 4O 10S 2 540.2 11.48 0.06 [(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde_RT4 9.023326 [(3,7-Dimethyl-6-octenyl)oxy]acetaldehyde_RT4 HMDB:HMDB41449 C 12H 22O 2 198.2 14.82 0.85 17-hydroxy-E4-neuroprostane 7.314002 6.771781 6.769169 7.141758 6.835491 7.460742 6.157022 6.482284 7.11298 6.611333 7.195128 6.049704 7.015745 7.64817 7.249475 5.586143 5.406542 17-hydroxy-E4-neuroprostane HMDB:HMDB12601 C 22H 32O 5 376.2 1.44 0.06 Simmondsin_RT1 8.278272 8.356468 8.704633 7.899553 8.624161 7.876637 6.660759 8.483616 7.929348 8.547708 8.043964 Simmondsin_RT1 HMDB:HMDB30394 C 16H 25NO 9 375.2 7.56 0 2-Heptanethiol 6.41664 7.097474 6.511921 7.15534 6.447458 7.406754 7.815861 7.721013 7.802363 7.903347 8.05892 7.78476 7.292494 7.197248 7.0154 7.485107 7.553164 7.871751 7.733105 7.396073 7.851302 7.66796 7.834152 2-Heptanethiol HMDB:HMDB32303 C 7H 16S 132.1 10.14 0.01 MLS002207102-01!(+)-Dehydroabietylamine1446-61-3 6.160963 7.616341 6.803439 6.784126 6.88077 7.816569 8.107271 7.752957 MLS002207102-01!(+)-Dehydroabietylamine1446-61-3 INCHIKEY:JVVXZOOGOGPDRZ-SLFFLAALSA-N C 20H 31N 285.2 1.22 0.19 Tiotropium 6.907957 7.249708 6.20807 7.05692 6.208509 6.525194 5.912733 6.87264 6.254517 6.650134 6.461808 6.773549 6.358118 Tiotropium HMDB:HMDB15479 C 19H 22NO 4S 2 392.1 9.71 0 Glu-Leu-Lys 6.586982 6.133119 6.661605 7.107595 6.112105 5.917678 7.18338 7.047207 7.210209 Glu-Leu-Lys INCHIKEY:IVGJYOOGJLFKQE-UHFFFAOYSA-N C 17H 32N 4O 6 388.2 7.3 0 Oxynarcotine_RT7 7.648754 8.17915 7.403873 7.947699 Oxynarcotine_RT7 HMDB:HMDB30247 C 22H 25NO 8 431.2 10.82 0.26 MLS001158201-01!(3R)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide_RT2 5.518697 7.053368 6.720383 6.510247 6.165016 5.10499 MLS001158201-01!(3R)-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide_RT2 INCHIKEY:OGKLVJMNCMVUAQ-IOKWJMSRSA-N C 21H 27N 3O 4S 417.2 7.01 0.08 (2E,11Z)-5-[5-(Methylthio)-4-penten-2-ynyl]-2-furanacrolein_RT1 8.338124 8.238134 8.347792 8.396482 8.4693 8.394364 8.453212 7.365857 8.347761 8.181569 7.98892 7.912303 7.947206 8.394541 8.42797 8.42799 8.13138 8.375998 8.795418 7.997224 8.078624 8.272659 7.923867 8.055509 (2E,11Z)-5-[5-(Methylthio)-4-penten-2-ynyl]-2-furanacrolein_RT1 HMDB:HMDB31070 C 13H 12O 2S 232.1 9.42 0.54 8-Methyldihydrochelerythrine_RT2 8.430474 8.3918 8.909808 8.276017 8.237923 8.17362 7.712466 7.788433 8.334629 8.224692 8.345691 8.310682 8-Methyldihydrochelerythrine_RT2 HMDB:HMDB41143 C 22H 21NO 4 363.1 8.79 0.58 2,9-Bis(3-methyl-2E-pentenoyl)-2b,9a-dihydroxy-4Z,10(14)-oplopadien-3-one 7.170166 6.90018 5.361459 5.699278 6.790585 6.36609 7.505469 2,9-Bis(3-methyl-2E-pentenoyl)-2b,9a-dihydroxy-4Z,10(14)-oplopadien-3-one HMDB:HMDB34065 C 27H 38O 5 442.3 0.85 0.37 Nicardipine_RT6 8.773288 8.883147 8.534163 8.641223 8.871736 9.090015 8.55252 9.11529 8.206527 8.926866 7.963186 8.188925 8.464108 8.166778 8.173894 7.76394 7.995799 Nicardipine_RT6 CASNO:55985-32-5 C 26H 29N 3O 6 479.2 9.26 0.01 1-Isothiocyanato-7-(methylsulfinyl)heptane_RT3 7.752316 1-Isothiocyanato-7-(methylsulfinyl)heptane_RT3 HMDB:HMDB38441 C 9H 17NOS 2 219.1 3.96 0.85 Sherry lactone_RT2 6.912655 7.230186 8.112519 7.235189 8.302521 7.088575 8.19029 Sherry lactone_RT2 HMDB:HMDB33286 C 6H 10O 3 130.1 2.03 0.63 Adinazolam_RT1 7.678068 5.754532 6.81163 7.90286 8.104139 7.089561 8.134099 8.199253 Adinazolam_RT1 HMDB:HMDB14686 C 19H 18ClN 5 351.1 8.3 0.05 Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside_RT2 6.535953 5.863637 7.708851 6.973589 8.571479 7.258976 6.234853 5.570307 5.631529 Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside_RT2 INCHIKEY:QLIZRNPMFYPDOG-NEWYKKOOSA-N C 35H 42O 20 782.2 11.83 0 Acrimarine I_RT1 7.050763 7.398677 7.254275 7.469666 7.402447 7.243049 6.714146 6.967308 6.721202 5.182171 6.813104 6.23551 6.849832 7.455376 7.563871 6.631248 5.402487 Acrimarine I_RT1 HMDB:HMDB40387 C 34H 31NO 7 565.2 7.68 0.03 Delphinidin 3-(6''-O-4-malyl-glucosyl)-5-glucoside 7.473461 Delphinidin 3-(6''-O-4-malyl-glucosyl)-5-glucoside INCHIKEY:PHTJSTPAIIRNLP-LMMJSBOYSA-O C 31H 35O 21 743.2 7.12 0.34 Pefloxacin_RT5 7.529572 7.511067 7.34374 7.062569 7.55499 7.838292 5.859072 5.890855 5.966538 5.405212 5.745165 6.943912 7.377345 7.386443 7.935565 7.956703 8.137642 7.691112 7.566339 7.445336 7.542538 7.018993 6.723789 Pefloxacin_RT5 HMDB:HMDB14630 C 17H 20FN 3O 3 333.1 9.54 0 10-Acetoxyligustroside_RT2 5.477496 6.823139 6.120718 6.936915 7.497498 6.835111 6.087723 5.539466 5.933389 7.921122 7.693078 8.158927 6.851042 7.865101 7.795194 7.281857 7.14826 10-Acetoxyligustroside_RT2 HMDB:HMDB35217 C 27H 34O 14 582.2 10 0.56 3-Methyl-1,2,4-trithiane_RT2 7.674675 7.688169 7.612133 7.645007 6.601873 7.483221 5.634749 7.42006 7.639946 7.461084 7.480403 7.938262 7.750817 7.760355 3-Methyl-1,2,4-trithiane_RT2 INCHIKEY:UXPUEXDAOSQIQS-UHFFFAOYSA-N C 4H 8S 3 152 10.83 0 Metolazone_RT1 7.600475 7.653351 7.395576 7.432441 7.045348 7.124852 6.08176 6.636615 7.186212 7.15278 7.282723 6.805971 6.934499 6.569355 5.64361 6.88545 5.609523 Metolazone_RT1 CASNO:17560-51-9 C 16H 16ClN 3O 3S 365.1 8.23 0 5,7,3',4',5'-Pentahydroxy-3,6,8-trimethoxyflavone_RT3 5.347734 5.813653 6.776505 7.047656 5.608389 7.482812 7.283105 6.82833 6.877497 6.791722 7.050563 7.741363 7.391261 7.448725 7.50384 7.304842 7.354886 7.469796 7.590725 7.424727 5,7,3',4',5'-Pentahydroxy-3,6,8-trimethoxyflavone_RT3 INCHIKEY:STOZTZBHYTVXHP-UHFFFAOYSA-N C 18H 16O 10 392.1 10.76 0 Geranylgeranylcysteine_RT1 7.50856 7.046289 6.858337 7.180801 6.60497 6.278631 5.714074 6.79781 Geranylgeranylcysteine_RT1 HMDB:HMDB11678 C 23H 37NO 3S 407.2 1.43 0.12 lysoPE 11:0_RT1 7.533337 5.591105 lysoPE 11:0_RT1 INCHIKEY:PHPWRSKRTHPSCT-GGYSOQFKNA-N C 16H 34NO 7P 383.2 6.48 0.36 C19 Sphingosine-1-phosphate 5.103251 7.663074 8.271533 7.905357 8.725563 8.38097 7.932359 5.77091 7.119366 6.959327 8.68017 8.567675 8.222965 8.090634 C19 Sphingosine-1-phosphate INCHIKEY:ZWOGUYCCVIDLTK-OVMWUVNSSA-N C 19H 40NO 5P 393.3 7.34 0.05 Penitrem A_RT1 9.931739 9.158877 8.80198 8.977556 8.736572 9.567991 9.421889 9.905798 9.249914 9.437427 9.481988 9.530905 Penitrem A_RT1 CASNO:12627-35-9 C 37H 44ClNO 6 633.3 7.86 0.55 Santene_RT2 8.482019 Santene_RT2 HMDB:HMDB38140 C 9H 14 122.1 18.53 0.34 Heptacarboxylporphyrin I 7.425726 7.604674 7.032667 7.583393 Heptacarboxylporphyrin I CASNO:65406-45-3 C 39H 38N 4O 14 786.2 9.35 0.31 Dihydro-6-isopropyl-2,4-dimethyl-4H-1,3,5-dithiazine_RT5 8.301695 8.236422 8.354009 8.087406 8.4587 8.348721 7.12805 8.053914 7.788378 8.074463 8.041621 8.565941 8.264297 8.23299 8.291395 7.847416 8.300498 7.588273 7.845819 8.342179 7.467417 Dihydro-6-isopropyl-2,4-dimethyl-4H-1,3,5-dithiazine_RT5 HMDB:HMDB40332 C 8H 17NS 2 191.1 24.42 0.95 Chloroatranorin 8.715312 7.377452 5.289513 Chloroatranorin CASNO:479-16-3 C 19H 17ClO 8 408.1 16.69 0.36 MLS001158680-01!1-[2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]piperidine-4-carboxylic acid_RT1 7.245023 8.303498 MLS001158680-01!1-[2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]piperidine-4-carboxylic acid_RT1 INCHIKEY:LPBWCURTDGRRTE-UHFFFAOYSA-N C 25H 25NO 6 435.2 5.91 0.68 PG 28:6 8.514492 8.919943 9.142263 8.808349 9.069388 8.824242 PG 28:6 INCHIKEY:ZGGDJTTXSRYSRA-NTYZYXSUSA-N C 34H 55O 10P 654.4 8.33 0.01 Penitrem A_RT4 8.043338 Penitrem A_RT4 CASNO:12627-35-9 C 37H 44ClNO 6 633.3 9.31 0.34 4-Hydroxycyclophosphamide_RT2 6.720662 6.316561 6.68558 6.282783 5.896008 6.044708 6.09078 6.447453 5.996717 7.193086 6.788836 6.157471 5.905653 4-Hydroxycyclophosphamide_RT2 HMDB:HMDB13856 C 7H 15Cl 2N 2O 3P 276 10.62 0.02 366-70-1_RT3 8.732958 366-70-1_RT3 INCHIKEY:CPTBDICYNRMXFX-UHFFFAOYSA-N C 12H 19N 3O 221.2 2.5 0.85 N-(2,5-dioxocyclopentyl)acetamide 6.815212 7.568975 6.901906 5.959367 7.385247 7.431984 7.899769 7.764493 7.608458 7.442861 7.573451 7.43778 7.417154 7.198887 7.447672 8.025244 7.455398 7.612653 7.434748 7.26074 7.799342 7.639463 7.709697 6.88729 N-(2,5-dioxocyclopentyl)acetamide INCHIKEY:QVZXVDWBZHYCGL-UHFFFAOYSA-N C 7H 9NO 3 155.1 9 0.18 Trifluoperazine_RT1 7.018867 6.664504 6.921506 7.368273 6.577238 5.381423 7.342556 7.045465 6.430646 Trifluoperazine_RT1 HMDB:HMDB14969 C 21H 24F 3N 3S 407.2 7.39 0 Erythratine_RT2 8.707256 8.960269 9.086319 9.076777 8.957931 8.931032 8.332591 8.440981 8.318413 8.175852 8.533528 8.307168 8.801119 8.892341 8.915653 8.237312 8.333443 8.659957 8.387206 8.400688 8.403328 7.822911 8.246688 7.983997 Erythratine_RT2 HMDB:HMDB30181 C 18H 21NO 4 315.1 9.27 0 Phellodensin E_RT2 7.894005 8.051481 7.703619 7.883393 8.885975 8.438372 8.964126 8.84849 8.480436 8.54905 9.165876 8.863387 9.112297 Phellodensin E_RT2 INCHIKEY:WGRQQDUXRSBBSB-YQHQFIAYSA-N C 26H 30O 11 518.2 10.04 0.22 Ptilosaponoside B 8.412508 Ptilosaponoside B INCHIKEY:KTFHNNJQQWKFQS-FHSMWCEHSA-N C 27H 44O 11S 576.3 8.36 0.85 S-Acetyldihydrolipoamide_RT1 7.591612 S-Acetyldihydrolipoamide_RT1 HMDB:HMDB01526 C 10H 19NO 2S 2 249.1 2.58 0.34 1,4-Anhydro-5-deoxy-5-(dimethylarsinyl)-D-ribitol 6.62976 7.137529 6.8017 6.585202 7.307597 7.11588 6.367192 7.104904 7.04486 6.769028 6.388544 6.825629 6.998318 7.040649 7.232906 7.433105 7.331661 7.085434 7.328747 7.283082 6.865827 7.066793 6.368802 1,4-Anhydro-5-deoxy-5-(dimethylarsinyl)-D-ribitol CASNO:299436-82-1 C 7H 15AsO 4 238 11.22 0.02 Hotrienol_RT5 8.909248 Hotrienol_RT5 INCHIKEY:ZJIQIJIQBTVTDY-VOTSOKGWSA-N C 10H 16O 152.1 15.64 0.85 1H-Indole-3-carboxaldehyde_RT3 6.414667 6.983921 8.330341 7.467143 6.918403 6.79284 6.136493 6.181879 6.427055 6.338642 7.88039 6.470596 6.704101 6.962488 6.872385 7.046902 8.149148 7.859994 6.406922 5.707548 1H-Indole-3-carboxaldehyde_RT3 HMDB:HMDB29737 C 9H 7NO 145.1 9.65 0.27 Purpurascenin_RT2 7.737834 7.778529 7.694838 7.867198 6.199487 8.835491 6.063488 6.927095 7.287596 7.237117 7.272811 5.759004 5.903046 Purpurascenin_RT2 INCHIKEY:DWKFMLSGCLXYER-UHFFFAOYSA-N C 23H 26O 10 462.2 8.57 0.25 MLS001140970-01!4-[[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid_RT2 7.364048 7.908601 6.157372 6.766275 7.09054 MLS001140970-01!4-[[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid_RT2 INCHIKEY:HOGNSHPIFOIKIO-XFBNRCLWSA-N C 23H 29NO 6 415.2 9.09 0.71 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin_RT2 9.024749 11-alpha-O-beta-D-Glucopyranosyl-16alpha-O-methylneoquassin_RT2 HMDB:HMDB39773 C 29H 44O 11 568.3 7.09 0.34 Crocin 5.05055 7.710141 7.237814 7.691479 6.192125 5.909611 Crocin HMDB:HMDB02398 C 44H 64O 24 976.4 9.9 0 2,2'-Dihydroxy-4,4'-dimethoxybenzophenone_RT2 8.306755 6.603698 5.806696 6.468383 2,2'-Dihydroxy-4,4'-dimethoxybenzophenone_RT2 CASNO:131-54-4 C 15H 14O 5 274.1 13.74 0.06 Hesperetin 5,7-O-diglucuronide_RT3 8.171665 7.917932 7.965875 8.011423 7.901819 8.252388 8.124971 8.162875 8.181271 7.981443 8.023234 7.681912 8.141518 8.155093 8.112154 8.145791 7.945828 8.171263 8.137976 7.989602 8.171713 7.982081 7.94002 8.140497 Hesperetin 5,7-O-diglucuronide_RT3 HMDB:HMDB41744 C 28H 30O 18 654.1 21.06 0.19 Aspartyl-L-proline_RT4 7.146493 6.86443 6.977795 6.818427 7.213547 7.298085 5.54308 6.8138 7.24471 6.418825 6.969931 7.194812 7.650424 5.798533 5.576748 Aspartyl-L-proline_RT4 HMDB:HMDB02335 C 9H 14N 2O 5 230.1 9.74 0 Bisosthenon B_RT3 5.313627 6.261873 5.885839 6.904867 7.049187 7.125184 7.350557 7.529818 7.544834 7.828313 7.747971 7.623915 7.522871 7.542803 7.330524 7.851558 7.609912 7.491719 7.345857 7.051192 6.397369 7.584561 7.632856 7.803725 Bisosthenon B_RT3 HMDB:HMDB31829 C 28H 24O 8 488.1 10.75 0 4'-Chloro-2-hydroxyaurone_RT2 6.166442 6.584798 6.15052 5.975426 7.436237 5.75138 5.402529 5.94661 6.429512 5.717471 6.374308 4'-Chloro-2-hydroxyaurone_RT2 INCHIKEY:SGHMQSOFJHQKCW-UHFFFAOYSA-N C 15H 11ClO 3 274 9.78 0.13 Styrene glycol, sulfate_RT1 9.953782 9.90834 9.717693 9.483702 8.827114 8.646738 8.224339 8.034137 9.529262 Styrene glycol, sulfate_RT1 CASNO:510769-04-7 C 8H 10O 5S 218 9.09 0.12 MG 18:0_RT3 5.733218 5.052572 5.277947 6.827923 7.973794 7.746303 7.645613 6.9898 5.486203 7.974298 6.094085 7.310916 7.143711 7.426298 MG 18:0_RT3 INCHIKEY:VBICKXHEKHSIBG-GNLPSFAGNA-N C 21H 42O 4 358.3 7.92 0.07 (3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid 7.036799 6.923319 6.489551 6.728875 6.512856 5.819454 (3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid HMDB:HMDB35295 C 30H 46O 5 486.3 7.98 0 Hydralazine acetone hydrazone_RT2 7.228106 7.273175 7.809559 5.807231 7.538687 7.277429 7.263089 7.326225 7.055567 7.4767 6.53548 6.607307 Hydralazine acetone hydrazone_RT2 HMDB:HMDB60606 C 11H 12N 4 200.1 8.95 0 estra-5,7,9-triene-3beta,17beta-diol 6.41413 6.563645 6.69619 6.700425 6.378473 6.486955 5.514772 6.405387 5.94529 5.79289 7.102608 7.164227 6.124391 6.363386 6.615678 6.817433 6.906076 6.194787 6.268018 estra-5,7,9-triene-3beta,17beta-diol INCHIKEY:QASJULPJZBSJSM-JPCVZKSESA-N C 18H 24O 2 272.2 1.43 0.28 Mangostenol_RT3 5.267122 7.769608 7.37217 7.468777 7.563747 7.767361 7.204385 7.201848 7.736381 7.283969 7.307605 7.9752 7.398456 7.128355 Mangostenol_RT3 HMDB:HMDB39912 C 24H 26O 7 426.2 9.02 0 Penitrem A_RT2 9.360683 9.277414 9.525059 9.788671 9.963106 9.297091 9.327195 Penitrem A_RT2 CASNO:12627-35-9 C 37H 44ClNO 6 633.3 7.89 0.17 MLS001146946-01!_RT2 6.32377 6.776053 6.53385 7.113624 7.422968 6.188827 6.500563 MLS001146946-01!_RT2 INCHIKEY:UVCOILFBWYKHHB-UHFFFAOYSA-N C 15H 10ClFN 2O 288 9.32 0.29 Cluster of MLS001075553-01!_RT1 6.362192 6.511914 7.695393 6.871289 7.906159 7.203809 5.031651 5.215267 6.861598 6.815718 7.598702 7.587683 7.228756 7.217273 6.476467 5.905492 7.181604 6.426806 Cluster of MLS001075553-01!_RT1 INCHIKEY:BEFNEUNVEVOMOD-KKFHFHRHSA-N C 24H 29N 3O 4 423.2 8.58 0 MLS001075553-01!_RT1 6.362192 6.511914 7.695393 6.871289 7.906159 7.203809 5.215267 6.861598 6.815718 7.598702 7.587683 7.228756 7.217273 6.476467 5.905492 MLS001075553-01!_RT1 INCHIKEY:BEFNEUNVEVOMOD-KKFHFHRHSA-N C 24H 29N 3O 4 423.2 8.58 0 Urapidil hydrochloride_RT1 6.362192 6.511914 7.695393 6.871289 7.906159 7.203809 5.031651 5.215267 6.861598 6.815718 7.598702 7.587683 7.228756 7.217273 6.476467 5.905492 7.181604 6.426806 Urapidil hydrochloride_RT1 INCHIKEY:KTMLZVUAXJERAT-UHFFFAOYSA-N C 20H 30ClN 5O 3 423.2 8.78 0 Fosamprenavir_RT1 6.668748 6.735469 6.463394 6.534611 7.265083 7.350661 5.793217 6.008977 6.389761 6.512239 6.750836 Fosamprenavir_RT1 HMDB:HMDB15416 C 25H 36N 3O 9PS 585.2 1.46 0 Oolongtheanin_RT3 7.017842 7.19325 7.148946 7.162751 7.109387 7.047563 6.358437 6.760346 6.654603 7.25904 7.794606 7.189949 6.435074 6.616195 6.720229 Oolongtheanin_RT3 HMDB:HMDB38858 C 36H 28O 17 732.1 10.95 0 Cyanidin 3,5-di-(6-malonylglucoside)_RT1 7.817617 7.27819 8.653711 7.98279 8.190689 8.325297 8.457247 Cyanidin 3,5-di-(6-malonylglucoside)_RT1 INCHIKEY:JFTFPQIIDDVGKK-TWVFXKQASA-O C 33H 35O 22 783.2 2.61 0.17 8-p-Hydroxybenzylquercetin_RT4 8.253514 8-p-Hydroxybenzylquercetin_RT4 INCHIKEY:WSVMVVOOYCCXOK-UHFFFAOYSA-N C 22H 16O 8 408.1 13.79 0.34 Benzoyl meso-tartaric acid 7.538492 7.576193 7.67581 6.889024 7.324689 7.866062 Benzoyl meso-tartaric acid HMDB:HMDB39511 C 11H 10O 7 254 7.44 0.02 Trigoforin_RT2 7.498481 7.533015 7.188201 7.402405 7.517624 7.195565 8.174896 8.157752 5.788073 8.375333 8.277452 8.260897 7.701067 7.663746 7.196767 7.320441 7.567969 7.630628 7.38967 Trigoforin_RT2 HMDB:HMDB29495 C 12H 12O 2 188.1 8.92 0.14 1,2-Bis(heptanoylthio) glycerophosphocholine_RT2 5.81287 6.963778 7.178133 7.088519 5.36067 6.164593 1,2-Bis(heptanoylthio) glycerophosphocholine_RT2 CASNO:89019-63-6 C 22H 44NO 6PS 2 513.2 7.47 0 Desethylatrazine_RT2 6.686202 6.683842 6.897792 6.900808 6.741467 6.795785 6.297002 5.849106 6.128779 5.993165 7.930449 7.097374 7.269725 7.228847 7.837882 7.247758 7.221898 6.202188 6.731995 6.785551 6.494949 5.473461 6.278394 Desethylatrazine_RT2 CASNO:6190-65-4 C 6H 10ClN 5 187.1 9.75 0.05 Cys(Trioxidation)-Phe_RT2 7.889288 8.145743 7.599357 7.222711 7.175805 5.909886 7.262526 7.431415 7.304199 8.28435 8.372538 8.31624 7.769321 8.022964 6.911936 8.104506 9.087338 7.92283 8.11264 7.968005 7.045893 Cys(Trioxidation)-Phe_RT2 INCHIKEY:LBYRGYKTABAIBV-UHFFFAOYSA-N C 12H 16N 2O 6S 316.1 9.03 0.06 L-carnityl-CoA 7.168366 L-carnityl-CoA INCHIKEY:BBRISSLDTUHWKG-UHFFFAOYSA-K C 28H 46N 8O 18P 3S 907.2 8.87 0.34 Lansamide 4_RT2 8.264383 8.381502 8.34295 8.565792 8.359071 8.553212 8.649066 8.409457 8.114275 8.654635 8.433085 8.789415 8.143999 8.311186 7.941666 8.963754 8.504428 8.620034 7.627261 7.93746 8.007913 8.707778 Lansamide 4_RT2 HMDB:HMDB34592 C 19H 21NO 3 311.2 8.75 0.6 PA(14:1(9Z)/0:0) 6.492964 6.059273 7.229928 7.115345 PA(14:1(9Z)/0:0) INCHIKEY:IQSHJASKBUVXAG-OGZRUICASA-N C 17H 33O 7P 380.2 7.16 0.01 Homocitrulline_RT2 5.767726 5.880089 6.401832 6.485586 6.949348 7.759445 6.982716 6.00516 6.199299 7.0434 6.572389 6.101773 Homocitrulline_RT2 HMDB:HMDB00679 C 7H 15N 3O 3 189.1 9.6 0.17 NCGC00386054-01!5-(10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol_RT2 7.116348 7.283462 7.627615 6.482054 6.095387 6.706552 7.417241 7.512678 7.326994 7.18285 7.038058 5.877436 NCGC00386054-01!5-(10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl)-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol_RT2 INCHIKEY:WPGPKDAIJINNNL-UHFFFAOYSA-N C 32H 34O 9 562.2 10.46 0.54 Etaspirene_RT4 8.840521 Etaspirene_RT4 HMDB:HMDB36023 C 14H 22O 206.2 13.98 0.34 Matteucinol 7-O-beta-D-apiofuranosyl(1->6)-beta-D-glucopyranoside 5.095058 5.527304 6.213821 7.252317 Matteucinol 7-O-beta-D-apiofuranosyl(1->6)-beta-D-glucopyranoside INCHIKEY:SBEVOVWWSQLCJK-HEKSUIBBSA-N C 29H 36O 14 608.2 8.7 0.58 Methyl 18-bromooctadec-17-en-5,7,15-triynoate_RT2 5.389186 5.064697 6.024242 8.965362 8.190681 5.182883 6.175607 5.763223 Methyl 18-bromooctadec-17-en-5,7,15-triynoate_RT2 INCHIKEY:MVCJGXSDCQYJLT-FBMGVBCBSA-N C 19H 23BrO 2 362.1 13.77 0.04 beta-oxycodol_RT1 7.558602 6.409081 5.547967 6.247952 6.502714 6.018963 5.907939 beta-oxycodol_RT1 HMDB:HMDB61078 C 18H 23NO 4 317.2 8.82 0.82 Butyl isopropyl disulfide_RT2 8.050397 Butyl isopropyl disulfide_RT2 HMDB:HMDB33050 C 7H 16S 2 164.1 2.84 0.34 Quercetin 3-(3'',6''-di-p-coumarylglucoside)_RT2 8.102349 8.134861 8.191302 7.808106 7.782443 7.788105 7.69842 8.236956 8.079699 8.023624 7.854814 7.724016 Quercetin 3-(3'',6''-di-p-coumarylglucoside)_RT2 INCHIKEY:RMWPNUYFHAPTBJ-DHFJGMHJSA-N C 39H 32O 16 756.2 8.72 0.61 N1,N10-Diferuloylspermidine_RT2 5.089737 8.12044 6.371146 7.199448 7.404229 7.837902 5.243427 5.635332 6.883985 7.195781 7.25069 7.142952 7.360416 7.047229 N1,N10-Diferuloylspermidine_RT2 HMDB:HMDB33471 C 27H 35N 3O 6 497.3 7.33 0 4-Methoxybenzyl O-(2-sulfoglucoside)_RT11 6.516695 7.750794 9.234133 6.641295 6.118437 4-Methoxybenzyl O-(2-sulfoglucoside)_RT11 HMDB:HMDB34754 C 14H 20O 10S 380.1 17.02 0.03 Oxynarcotine_RT6 8.657883 8.563673 8.933509 8.761262 7.81915 9.016882 7.572807 8.792193 8.808278 8.716193 9.130744 9.087275 9.259206 8.2205 Oxynarcotine_RT6 HMDB:HMDB30247 C 22H 25NO 8 431.2 10.02 0.24 Vanillic acid_RT6 8.357242 Vanillic acid_RT6 CASNO:121-34-6 C 8H 8O 4 168 10.46 0.34 2,4-Diaminobutyric acid_RT6 7.428336 7.888626 7.875743 8.343013 7.218205 8.48315 8.368404 8.259725 7.542686 7.748488 2,4-Diaminobutyric acid_RT6 HMDB:HMDB02362 C 4H 10N 2O 2 118.1 21.59 0.54 (-)-1-Methylpropyl 1-propenyl disulfide_RT21 8.515774 8.526643 8.48831 8.695408 8.408013 8.388381 (-)-1-Methylpropyl 1-propenyl disulfide_RT21 HMDB:HMDB34426 C 7H 14S 2 162.1 25.46 0.4 DIMBOA-Glc_RT3 8.059139 8.435881 7.498112 7.599354 8.243117 9.783187 8.626134 8.542625 8.414136 DIMBOA-Glc_RT3 HMDB:HMDB29710 C 15H 19NO 10 373.1 20.11 0.05 Psoralidin_RT2 7.96481 7.797011 8.153394 8.342194 7.241161 8.314829 7.121839 6.562647 6.604155 5.756427 7.967964 7.716028 7.958638 8.254642 8.411628 7.093164 7.418036 7.779436 Psoralidin_RT2 HMDB:HMDB34050 C 20H 16O 5 336.1 10.12 0 Inabenfide_RT1 7.610386 Inabenfide_RT1 CASNO:82211-24-3 C 19H 15ClN 2O 2 338.1 6.51 0.34 3-DEHYDROSHIKIMATE_RT3 7.577547 7.267446 7.443799 7.521626 7.581012 7.060829 3-DEHYDROSHIKIMATE_RT3 INCHIKEY:SLWWJZMPHJJOPH-PHDIDXHHSA-N C 7H 8O 5 172 9.7 0.86 Buntanine_RT3 7.457044 7.069765 7.416121 7.206729 7.14579 7.291573 8.38345 8.459904 8.180617 8.69282 8.854647 8.593299 8.53651 8.20811 7.960374 6.95419 7.356813 7.310163 7.703079 8.140049 8.173349 8.434631 8.592526 8.721635 Buntanine_RT3 HMDB:HMDB38590 C 20H 21NO 5 355.1 9.6 0 2-Ethyl-5-methyl-3,3-diphenyl-1-pyrroline 6.909656 5.738184 7.487642 7.576287 7.358549 2-Ethyl-5-methyl-3,3-diphenyl-1-pyrroline HMDB:HMDB60672 C 19H 21N 263.2 1.29 0.21 Bn-NCC-2 7.201384 7.197747 7.081532 7.266644 7.839077 5.78372 6.176012 6.572764 6.752732 6.991329 6.736727 7.036651 Bn-NCC-2 HMDB:HMDB38230 C 40H 48N 4O 13 792.3 10.21 0 Dehydrocyanaropicrin_RT3 8.00424 Dehydrocyanaropicrin_RT3 HMDB:HMDB35029 C 19H 20O 6 344.1 3.18 0.34 Gibberellin A9_RT1 7.059594 7.048363 6.985379 7.12291 7.013695 6.955174 6.871197 6.462929 7.089605 7.115717 6.588396 7.091146 6.907546 6.941977 6.732248 7.054991 6.871237 7.046809 7.192735 7.068273 6.027442 6.50838 Gibberellin A9_RT1 INCHIKEY:MHVYWTXXZIFXDT-YGNOGLJPSA-N C 19H 24O 4 316.2 1.8 0.01 MLS001139345-01!N-[2-(3,4-dimethoxyphenyl)ethyl]-2-imino-5-oxo-1-(oxolan-2-ylmethyl)dipyrido[1,2-d:3',4'-f]pyrimidine-3-carboxamide_RT2 5.859087 6.395864 5.590643 6.747921 5.780553 7.221304 6.309313 MLS001139345-01!N-[2-(3,4-dimethoxyphenyl)ethyl]-2-imino-5-oxo-1-(oxolan-2-ylmethyl)dipyrido[1,2-d:3',4'-f]pyrimidine-3-carboxamide_RT2 INCHIKEY:DKONDWKMQBULON-UHFFFAOYSA-N C 27H 29N 5O 5 503.2 8.46 0.12 1,2-Dehydro-alpha-cyperone_RT4 5.763705 6.01123 7.542771 7.019695 1,2-Dehydro-alpha-cyperone_RT4 HMDB:HMDB36589 C 15H 20O 216.2 5.26 0.53 NCGC00380246-01!7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 7.530871 7.259096 7.235574 7.667628 7.715541 7.793858 6.285195 5.92572 6.266273 7.553249 7.329018 7.15608 7.092028 7.516768 NCGC00380246-01!7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one INCHIKEY:VWZAZEGRFSUWHJ-WPJUDIRVSA-N C 32H 40O 18 712.2 10.26 0 Saccharin_RT3 7.198637 6.982223 7.14539 7.030417 7.806627 7.448491 7.992679 7.511115 7.109746 7.854776 Saccharin_RT3 HMDB:HMDB29723 C 7H 5NO 3S 183 15.11 0 PI(P-16:0/18:0) 7.801687 6.768296 7.356689 7.141783 6.782345 PI(P-16:0/18:0) INCHIKEY:STFKRHBCCCOTHI-RESMRMSNSA-N C 43H 83O 12P 822.6 1.08 0.29 N-(1-Deoxy-1-fructosyl)serine_RT4 7.431257 7.659858 7.6834 7.453312 7.399939 8.268464 7.562999 N-(1-Deoxy-1-fructosyl)serine_RT4 HMDB:HMDB37842 C 9H 17NO 8 267.1 9.58 0.35 N-(4-sec-Butylphenyl)-2-(2-pyrimidinylthio)acetamide_RT1 6.685525 6.560732 5.423651 6.57853 6.778209 6.162327 7.329561 5.974992 7.481114 6.978513 6.308582 N-(4-sec-Butylphenyl)-2-(2-pyrimidinylthio)acetamide_RT1 CASNO:256955-16-5 C 16H 19N 3OS 301.1 8.2 0.04 4E,6E-decadienoic acid_RT8 9.13189 4E,6E-decadienoic acid_RT8 INCHIKEY:PPOWOHYQDRHGKT-YTXTXJHMSA-N C 10H 16O 2 168.1 17.05 0.34 5-Oxoprolinate_RT7 7.975041 5-Oxoprolinate_RT7 HMDB:HMDB60262 C 5H 7NO 3 129 11.63 0.85 MLS000728518-01!Cepharanthine_RT2 8.530908 9.134634 8.684917 9.350784 9.317587 8.624102 8.498001 9.226773 9.58169 9.699188 9.353706 9.754583 7.74852 7.538496 MLS000728518-01!Cepharanthine_RT2 INCHIKEY:YVPXVXANRNDGTA-WDYNHAJCSA-N C 37H 38N 2O 6 606.3 1.26 0.05 (R)-2-ethylmalic acid_RT3 7.989267 (R)-2-ethylmalic acid_RT3 INCHIKEY:YVYGHRNLPUMVBU-ZCFIWIBFSA-N C 6H 10O 5 162.1 0.82 0.85 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate_RT3 7.687222 7.738235 7.937491 7.465998 7.402791 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate_RT3 HMDB:HMDB39249 C 28H 28O 7 476.2 10.53 0.09 17beta-Estradiol 3-sulfate-17-(beta-D-glucuronide)_RT1 7.552401 7.406818 7.17575 17beta-Estradiol 3-sulfate-17-(beta-D-glucuronide)_RT1 INCHIKEY:VRMSCBRLZUCJBX-QXYWQCSFSA-M C 24H 31O 11S 527.2 7.17 0.01 Citbismine F_RT2 6.635356 7.311764 7.932523 6.309033 7.445904 6.95413 7.707439 7.442086 7.8987 7.689744 7.242653 5.987175 6.874789 7.78785 6.927987 7.195468 7.396254 7.932425 7.972196 7.777134 7.694206 8.144443 7.375515 6.808174 Citbismine F_RT2 HMDB:HMDB34473 C 36H 34N 2O 10 654.2 9.79 0.38 Tertatolol 7.217652 7.275156 6.564724 5.641408 7.406725 7.468123 7.118761 6.903209 6.810864 7.312571 7.396839 6.998396 7.719044 7.667992 7.328742 7.53984 6.394458 5.852008 7.160779 6.956909 Tertatolol HMDB:HMDB42026 C 16H 25NO 2S 295.2 8.25 0.35 Talinolol_RT2 7.765822 7.451116 7.861757 8.121023 Talinolol_RT2 HMDB:HMDB42020 C 20H 33N 3O 3 363.3 2.72 0.61 Nb-Hexacosanoyltryptamine 8.113903 8.049507 7.498307 7.986763 8.057045 8.474599 7.678736 6.914061 8.782244 6.903401 8.322289 8.292445 7.377081 Nb-Hexacosanoyltryptamine HMDB:HMDB40821 C 36H 62N 2O 538.5 1.4 0.03 Pyrazophos_RT2 7.93232 Pyrazophos_RT2 CASNO:13457-18-6 C 14H 20N 3O 5PS 373.1 18.57 0.34 4,4'-Dihydroxy-2,6-dimethoxydihydrochalcone_RT1 6.186893 6.224571 6.142183 5.908998 6.43871 6.298686 6.880064 6.991025 6.785726 7.077023 6.741535 8.178049 6.304963 5.727691 5.521168 6.227443 6.388347 6.183822 6.466231 6.659801 6.864341 6.580225 6.101581 6.37925 4,4'-Dihydroxy-2,6-dimethoxydihydrochalcone_RT1 INCHIKEY:WRSUVSOOJHAIRI-UHFFFAOYSA-N C 17H 18O 5 302.1 1.46 0 2-DEOXY-D-GLUCOSE_RT7 7.423437 2-DEOXY-D-GLUCOSE_RT7 INCHIKEY:VRYALKFFQXWPIH-UHFFFAOYSA-N C 6H 12O 5 164.1 10.21 0.34 Mulberrofuran S_RT3 7.938458 8.060258 8.113922 6.379239 7.70617 7.476249 6.062233 Mulberrofuran S_RT3 HMDB:HMDB33985 C 34H 24O 9 576.1 9.67 0.31 PIP[5'](17:0/20:4(5Z,8Z,11Z,14Z))_RT2 7.501964 8.103477 7.400506 7.472878 7.16757 6.751966 6.299666 7.683651 6.452466 7.345261 7.21387 7.015843 6.755602 6.868881 PIP[5'](17:0/20:4(5Z,8Z,11Z,14Z))_RT2 INCHIKEY:UBXIJOJXUFYNRG-MPJQEMCDSA-N C 46H 82O 16P 2 952.5 7.29 0 3,5-Dihydroxyphenyl 1-O-(6-O-galloyl-beta-D-glucopyranoside)_RT1 9.206643 8.973508 9.235729 8.87744 8.925614 9.176722 8.856863 8.217843 8.49612 8.984366 8.791996 8.861976 9.070282 8.749498 8.835568 9.362524 9.179296 9.221189 9.1701 8.851057 8.617485 8.42832 8.375587 3,5-Dihydroxyphenyl 1-O-(6-O-galloyl-beta-D-glucopyranoside)_RT1 HMDB:HMDB39307 C 19H 20O 12 440.1 10.46 0.01 Quinocarmycin_RT3 6.004461 6.583025 6.243568 5.897055 5.968 7.133148 5.720027 6.037065 5.449374 7.446544 6.968811 7.080386 6.943203 Quinocarmycin_RT3 CASNO:84573-33-1 C 18H 22N 2O 4 330.2 10.93 0.01 glycerol 2-phosphate_RT1 6.719874 6.912051 7.361943 7.370672 7.44642 glycerol 2-phosphate_RT1 INCHIKEY:DHCLVCXQIBBOPH-UHFFFAOYSA-N C 3H 9O 6P 172 9.95 0.86 L-Dopachrome_RT2 5.380072 5.744151 6.038817 5.504386 7.474329 7.36929 6.488135 6.444293 5.940264 7.011177 6.516444 6.222749 6.856564 7.990276 6.894331 6.98051 6.675915 L-Dopachrome_RT2 HMDB:HMDB01430 C 9H 7NO 4 193 9.31 0.01 4-Methoxybenzyl O-(2-sulfoglucoside)_RT9 8.734673 4-Methoxybenzyl O-(2-sulfoglucoside)_RT9 HMDB:HMDB34754 C 14H 20O 10S 380.1 14.84 0.34 Kuwanol E 5.84433 6.424129 5.359678 7.346122 6.781905 7.325355 6.595448 6.69737 6.612058 7.204288 6.821088 7.050635 6.026376 5.634235 7.671838 7.043206 7.02654 Kuwanol E HMDB:HMDB35941 C 39H 38O 9 650.3 10.57 0 Butyl (S)-3-hydroxybutyrate glucoside_RT2 6.321838 6.567677 7.420062 6.661438 6.112622 6.730052 6.854502 Butyl (S)-3-hydroxybutyrate glucoside_RT2 HMDB:HMDB31694 C 14H 26O 8 322.2 10.17 0.01 Simulanoquinoline_RT1 7.896935 Simulanoquinoline_RT1 HMDB:HMDB40379 C 37H 34N 2O 7 618.2 7.52 0.85 Chrysanthemin_RT4 6.148346 7.200951 6.205988 6.902423 8.302561 6.461808 6.941216 7.433999 7.055218 Chrysanthemin_RT4 INCHIKEY:RKWHWFONKJEUEF-NPUISUJTSA-O C 21H 21O 11 449.1 10.8 0.77 NCGC00380256-01!2-[[4-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]amino]-3-hydroxybutanoic acid_RT4 8.222294 7.999259 NCGC00380256-01!2-[[4-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]amino]-3-hydroxybutanoic acid_RT4 INCHIKEY:NJVQCZVYEIAGLE-UHFFFAOYSA-N C 22H 25NO 9 447.2 10.33 0.01 Biotripyrrin-b_RT5 8.916349 10.00165 Biotripyrrin-b_RT5 HMDB:HMDB03324 C 25H 27N 3O 6 465.2 6.4 0.87 Amorphigenin O-glucoside 5.526989 6.548347 6.998427 6.724457 5.588596 6.800016 5.420623 Amorphigenin O-glucoside INCHIKEY:CCBXLSSQLOKUNL-UHFFFAOYSA-N C 29H 32O 12 572.2 8.58 0.64 5-Hydroxykynurenine_RT7 8.447207 8.340031 8.305514 8.240309 8.921859 8.409723 8.565919 7.759992 8.202157 6.015585 8.519295 8.050562 8.204831 8.314067 8.042095 8.357821 8.082911 8.273835 7.570362 8.131 8.66411 8.176108 5-Hydroxykynurenine_RT7 HMDB:HMDB12819 C 10H 12N 2O 4 224.1 26.83 0.41 Capecitabine (Xeloda)_RT3 9.530462 9.844901 10.03948 Capecitabine (Xeloda)_RT3 INCHIKEY:GAGWJHPBXLXJQN-GMTLJSCSSA-N C 15H 22FN 3O 6 359.1 11.06 0.01 MLS002153830-01!_RT3 8.284191 8.67949 9.15211 8.522644 8.614603 8.746202 7.971756 8.107424 8.180855 7.849186 7.93012 7.790009 8.848754 8.687736 9.18648 8.469364 8.360709 8.728771 7.43717 8.281735 7.838192 7.279148 7.779703 7.745536 MLS002153830-01!_RT3 INCHIKEY:MXXWOMGUGJBKIW-YPCIICBESA-N C 17H 19NO 3 285.1 8.67 0 Methyl-3-ethyl-butanoate_RT7 8.280994 8.326595 8.406121 8.270036 7.560931 7.976686 8.30152 8.122598 8.402275 8.439974 Methyl-3-ethyl-butanoate_RT7 INCHIKEY:LBUDVZDSWKZABS-UHFFFAOYSA-M C 7H 13O 2 129.1 14.79 0.34 7-Hydroxychromanone_RT3 8.104679 7.770988 7.442914 7.728837 7.494393 7.361961 7.130284 7.017106 6.505622 7.835592 7.347495 6.856456 7.591156 6.728281 5.86557 5.848632 7.855218 7.024646 7-Hydroxychromanone_RT3 CASNO:5631-67-4 C 9H 8O 3 164 8.22 0.02 4-decynoic acid_RT6 8.997091 4-decynoic acid_RT6 INCHIKEY:CUNRFIVIXJBVSE-UHFFFAOYSA-N C 10H 16O 2 168.1 13.16 0.34 4'-Hydroxy-5,7-dimethoxyflavanone 4'-[2-(5-Cinnamoyl)-beta-D-apiofuranosyl]glucoside_RT2 5.246385 6.899791 7.056622 6.439487 7.018514 7.715915 5.243158 5.492524 4'-Hydroxy-5,7-dimethoxyflavanone 4'-[2-(5-Cinnamoyl)-beta-D-apiofuranosyl]glucoside_RT2 INCHIKEY:HKFNELROGJXSLF-BCLUZHEGSA-N C 37H 40O 15 724.2 15.01 0.05 PA(22:0/20:0)_RT2 6.693107 6.797933 6.557922 6.67149 7.530602 5.892777 PA(22:0/20:0)_RT2 INCHIKEY:MDOPFLDLGOKGFL-VZUYHUTRSA-N C 45H 89O 8P 788.6 15.45 0.02 L-3-Cyanoalanine_RT6 8.013885 5.379423 5.669157 7.177499 7.0039 7.582632 7.621772 7.494146 7.452483 7.716953 6.775231 5.152914 6.79371 6.558185 6.48688 5.833669 7.389632 7.202882 7.247254 6.939132 6.767189 L-3-Cyanoalanine_RT6 HMDB:HMDB60245 C 4H 6N 2O 2 114 21.87 0.01 alpha-Furyl methyl diketone_RT4 5.821122 6.145184 6.490849 6.293436 6.46872 6.56268 8.352406 7.613634 8.184914 7.115627 7.813536 7.369669 8.201423 6.396413 7.470938 7.471246 6.492762 5.944705 7.023532 6.790994 6.479255 7.880235 6.397766 6.82381 alpha-Furyl methyl diketone_RT4 HMDB:HMDB32920 C 7H 6O 3 138 10.48 0.01 Procyanidin A2_RT8 8.442709 8.369408 8.632153 8.540486 8.740995 8.473593 8.008479 8.420849 8.43558 8.404611 8.264883 8.032454 Procyanidin A2_RT8 CASNO:41743-41-3 C 30H 24O 12 576.1 21.52 0.06 Cefprozil_RT1 5.396337 6.523709 6.89812 6.858605 Cefprozil_RT1 HMDB:HMDB15281 C 18H 19N 3O 5S 389.1 9.84 0 8-Caffeoyl-3,4-dihydro-5,7-dihydroxy-4-phenylcoumarin 7.042333 7.139472 7.191451 7.323436 7.25469 6.946606 5.40263 7.25726 6.036176 5.869257 5.841409 6.451748 7.337793 8-Caffeoyl-3,4-dihydro-5,7-dihydroxy-4-phenylcoumarin INCHIKEY:CUIRGMIYSYUUIL-VQHVLOKHSA-N C 24H 18O 7 418.1 7.35 0 6,9,12,15,18,21-Tetracosahexaenoic acid_RT2 8.367743 6,9,12,15,18,21-Tetracosahexaenoic acid_RT2 HMDB:HMDB13025 C 24H 35O 2 355.3 10.6 0.34 triazolopyridinone epoxide_RT2 8.033872 triazolopyridinone epoxide_RT2 HMDB:HMDB61059 C 19H 22ClN 5O 2 387.1 3.93 0.34 MLS001139423-01!(2R)-1-[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylic acid 7.06891 7.486983 9.252783 7.636496 7.63264 7.967235 7.536689 7.562005 7.354046 7.447851 9.924244 7.497047 8.008419 7.981364 8.124382 7.110523 7.656115 10.07297 7.583905 9.762226 7.74141 7.306596 7.039379 MLS001139423-01!(2R)-1-[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylic acid INCHIKEY:VGBKUEYXIHVZRQ-OAHLLOKOSA-N C 20H 23NO 6 373.2 9.6 0.55 Melanin_RT2 8.770808 8.761559 8.715262 8.619484 8.652644 8.96734 7.60162 7.801622 7.767524 7.926762 8.468523 8.794086 8.383374 8.791069 8.934499 8.996224 7.631501 7.896809 7.944446 8.008295 7.808449 7.740323 Melanin_RT2 HMDB:HMDB04068 C 18H 10N 2O 4 318.1 10.11 0 MLS001146946-01!_RT1 5.918652 6.135984 5.068773 6.026181 5.872421 5.997993 7.059441 5.105447 5.925554 MLS001146946-01!_RT1 INCHIKEY:UVCOILFBWYKHHB-UHFFFAOYSA-N C 15H 10ClFN 2O 288 2.54 0.06 S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate_RT4 9.107469 9.081376 8.801973 9.051158 8.02944 8.161232 8.801611 8.175869 8.973282 S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate_RT4 HMDB:HMDB37764 C 10H 18O 3S 218.1 14.87 0.15 Flumethiazide_RT1 7.520584 7.562557 7.44005 7.345669 7.156388 7.396348 7.412163 6.119838 7.372195 7.238083 6.623167 5.782174 6.242836 6.964994 7.15297 7.435215 7.439275 7.32923 7.559762 7.450996 6.449486 6.049758 Flumethiazide_RT1 CASNO:148-56-1 C 8H 6F 3N 3O 4S 2 329 6.93 0 2-Hydroxy-1,3-dimethoxy-8,9-methylenedioxycoumestan_RT2 8.050952 2-Hydroxy-1,3-dimethoxy-8,9-methylenedioxycoumestan_RT2 INCHIKEY:POCRQIUFZUZJBZ-UHFFFAOYSA-N C 18H 12O 8 356.1 28.81 0.34 Trandolapril 5.977232 6.732776 6.46807 7.006043 6.339724 6.055259 7.45015 7.217057 7.209368 Trandolapril CASNO:87679-37-6 C 24H 34N 2O 5 430.2 8.93 0 1-O-Caffeoyl-(b-D-glucose 6-O-sulfate)_RT1 6.585526 6.949598 6.841182 5.729575 6.451967 7.207395 6.412409 1-O-Caffeoyl-(b-D-glucose 6-O-sulfate)_RT1 HMDB:HMDB41173 C 15H 18O 12S 422.1 8.62 0.46 Famciclovir_RT1 7.314759 6.708474 7.309724 6.506992 6.261133 6.035577 7.006013 Famciclovir_RT1 CASNO:104227-87-4 C 14H 19N 5O 4 321.1 8.93 0.17 N-[2-(4-Prenyloxyphenyl)ethyl]tiglamide_RT1 7.302141 N-[2-(4-Prenyloxyphenyl)ethyl]tiglamide_RT1 HMDB:HMDB41142 C 18H 25NO 2 287.2 5.74 0.85 Cassiachromone_RT2 8.097724 7.846768 6.866392 6.172287 8.313375 7.967549 7.863732 6.379672 8.264553 6.768826 6.000272 7.912427 7.882734 8.21152 8.106615 8.30238 7.899747 7.775807 6.922046 7.838078 7.968435 6.641054 6.953177 Cassiachromone_RT2 HMDB:HMDB30813 C 13H 12O 4 232.1 8.78 0.07 PC(18:0/3:1(2E)) 8.17613 8.132884 PC(18:0/3:1(2E)) INCHIKEY:RWCWDKDUSFBMHO-HHHXNRCGSA-N C 29H 56NO 8P 577.4 8.01 0.42 o-O-glucuronide rosiglitazone 7.964855 8.038013 7.945152 8.071044 8.225813 8.29194 8.228437 8.179017 8.509768 8.661009 8.34477 7.906044 7.801462 7.995327 7.989578 8.176979 8.273752 8.452085 8.189239 8.218506 8.260705 8.019312 8.290373 o-O-glucuronide rosiglitazone HMDB:HMDB60857 C 24H 27N 3O 10S 549.1 11.2 0.41 MLS000859938-01!8-(p-Sulfophenyl)theophylline hydrate_RT5 8.654897 8.46531 8.659491 8.687727 7.973894 7.646513 9.900913 9.08072 9.02981 8.065004 7.867135 6.521194 6.359926 7.054147 MLS000859938-01!8-(p-Sulfophenyl)theophylline hydrate_RT5 INCHIKEY:AYQOEZBHENEBEJ-UHFFFAOYSA-N C 13H 14N 4O 6S 354.1 15.89 0.36 DL-2-Fluorophenylglycine_RT3 6.085534 6.652105 6.529578 5.794112 6.465736 6.770543 6.609513 6.874309 7.177618 6.7201 DL-2-Fluorophenylglycine_RT3 CASNO:84145-28-8 C 8H 8FNO 2 169.1 11.51 0.01 MLS000069363-01!NAFTOPIDIL DIHYDROCHLORIDE_RT1 7.275867 MLS000069363-01!NAFTOPIDIL DIHYDROCHLORIDE_RT1 INCHIKEY:VQAAEWMEVIOHTJ-UHFFFAOYSA-N C 24H 29ClN 2O 3 428.2 7.41 0.34 punaglandin 8_RT1 6.636191 6.7122 6.711247 6.940393 6.108696 5.683298 7.042994 punaglandin 8_RT1 INCHIKEY:LAWSLZINBLIPFW-WAALSUGPSA-N C 23H 33ClO 6 440.2 7.25 0 3-Methoxythiobenzamide 7.357009 7.262811 7.488784 6.205745 6.987049 7.273308 7.071982 7.384503 7.330363 6.912093 7.707282 7.068185 7.557897 7.262516 6.681536 7.129674 7.317575 6.462979 7.536223 7.155887 7.362337 7.333761 3-Methoxythiobenzamide CASNO:64559-06-4 C 8H 9NOS 167 10.96 0.72 3,3'-Thiobispropanoic acid_RT2 7.227136 7.432581 7.028 7.419703 7.864989 7.67436 7.925998 7.88589 8.18405 7.92269 7.346212 7.792263 8.066787 8.204296 8.037926 7.691532 3,3'-Thiobispropanoic acid_RT2 HMDB:HMDB31162 C 6H 10O 4S 178 9.28 0.89 Ethyl aconitate_RT8 7.717358 Ethyl aconitate_RT8 HMDB:HMDB40275 C 8H 10O 6 202 18.14 0.85 MLS001048977-01!_RT1 7.359084 5.608586 MLS001048977-01!_RT1 INCHIKEY:KIVTXMKWQLVGKL-UHFFFAOYSA-N C 17H 20ClNO 2 305.1 8.43 0.36 Pelargonidin 3-sophoroside_RT3 7.292267 6.885241 9.252489 5.787556 6.136773 Pelargonidin 3-sophoroside_RT3 INCHIKEY:HASVPNDDKSXPGU-HYSOADAZSA-O C 27H 31O 15 595.2 11.81 0.28 Biotin sulfone_RT2 8.059846 7.435265 7.769823 7.666354 7.851367 7.870833 7.3922 7.412209 7.478998 7.800689 Biotin sulfone_RT2 HMDB:HMDB04818 C 10H 16N 2O 5S 276.1 9.92 0.06 (7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan 4-xyloside_RT1 7.836065 8.185882 7.7133 (7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan 4-xyloside_RT1 HMDB:HMDB40325 C 24H 32O 11 496.2 1.48 0.03 PI 43:5_RT3 7.149514 7.643968 7.433259 7.843797 7.943589 7.61308 PI 43:5_RT3 INCHIKEY:ALDBSLWUJYPXCI-AIHVSHNBNA-N C 52H 91O 13P 954.6 8.88 0.13 Thalicpureine_RT1 8.150536 Thalicpureine_RT1 HMDB:HMDB33032 C 22H 27NO 5 385.2 6.64 0.34 2-Methylpropyl (2E)-butenoate_RT7 8.175027 7.965326 8.218503 8.111502 8.484122 8.097534 7.989717 8.378478 7.933557 8.431881 2-Methylpropyl (2E)-butenoate_RT7 HMDB:HMDB36212 C 8H 14O 2 142.1 27.55 0.74 Salicylic acid beta-D-glucoside_RT2 7.302258 Salicylic acid beta-D-glucoside_RT2 HMDB:HMDB41271 C 13H 16O 8 300.1 8.95 0.85 Rescinnamine_RT1 6.816394 8.615152 Rescinnamine_RT1 CASNO:24815-24-5 C 35H 42N 2O 9 634.3 7.65 0.36 5-Methylcytosine_RT4 7.857839 8.03733 8.013068 8.41954 5-Methylcytosine_RT4 CASNO:554-01-8 C 5H 7N 3O 125.1 8.49 0.68 Gibberellin A8 9.887558 7.948887 7.728478 7.206588 7.865809 9.819917 7.570799 7.692092 7.97074 7.818858 7.973297 7.580209 7.530157 7.734397 7.729479 7.735549 7.705357 7.545423 Gibberellin A8 INCHIKEY:WZRRJZYYGOOHRC-UQJCXHNCSA-N C 19H 24O 7 364.2 9.02 0.83 His-Leu_RT2 7.833618 7.205048 His-Leu_RT2 INCHIKEY:MMFKFJORZBJVNF-UHFFFAOYSA-N C 12H 20N 4O 3 268.2 9.42 0.43 Hydroxytyrosol 1-O-glucoside_RT1 8.184991 7.920502 8.170695 8.196477 7.778524 7.869056 Hydroxytyrosol 1-O-glucoside_RT1 HMDB:HMDB41024 C 14H 20O 8 316.1 4.86 0.33 Treosulfan_RT1 7.056648 7.333503 7.202465 6.739935 7.245719 7.059959 7.374382 7.263304 7.670854 7.340419 7.63507 7.567539 Treosulfan_RT1 HMDB:HMDB42046 C 6H 14O 8S 2 278 11.51 0 NCGC00381287-01!(2S,3R,4S,5S,6R)-2-[4-[(3R,3aR,6S,6aR)-6-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol_RT1 6.808042 6.920539 6.331398 6.605883 7.642456 7.115794 7.015479 6.705245 6.401357 6.951794 7.477198 7.403608 NCGC00381287-01!(2S,3R,4S,5S,6R)-2-[4-[(3R,3aR,6S,6aR)-6-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol_RT1 INCHIKEY:ZJSJQWDXAYNLNS-DASUPOJISA-N C 32H 42O 16 682.2 8.62 0 4,6-Dideoxy-4-oxo-dTDP-D-glucose_RT3 7.273306 4,6-Dideoxy-4-oxo-dTDP-D-glucose_RT3 HMDB:HMDB01399 C 16H 24N 2O 15P 2 546.1 12.6 0.34 4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside) 7.651602 8.203756 8.604136 7.852696 6.798928 8.077645 6.561391 6.229494 6.423882 6.936104 6.542258 6.451228 5.921087 6.143392 6.101424 5.931919 5.683528 5.591488 6.815614 6.71396 4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside) INCHIKEY:ZJTGUFCATXASHE-RLPIUGCOSA-N C 36H 36O 11 644.2 1.48 0 Cordeauxione_RT1 7.529973 Cordeauxione_RT1 HMDB:HMDB34310 C 14H 12O 7 292.1 9.07 0.34 2-amino-5-oxocyclohex-1-enecarbonyl-CoA_RT1 8.379677 8.462522 8.319182 8.446983 8.458856 7.931018 7.692299 2-amino-5-oxocyclohex-1-enecarbonyl-CoA_RT1 INCHIKEY:CNGNJOBQFRZLRY-TYHXJLICSA-N C 28H 43N 8O 18P 3S 904.2 12.25 0.13 Delphinidin 3-sambubioside_RT1 7.854299 7.818168 7.356081 6.987899 7.139908 6.608374 6.904226 7.643193 7.067367 5.678422 Delphinidin 3-sambubioside_RT1 INCHIKEY:TWYYVOVDSNRIJM-HVEDRNCFSA-O C 26H 29O 16 597.1 8.21 0.03 2-(4-Methyl-5-thiazolyl)ethyl hexanoate_RT4 8.079354 8.115014 8.025225 8.010683 8.303046 8.401786 7.439441 8.265262 7.995609 8.133177 8.26788 8.129163 7.433908 2-(4-Methyl-5-thiazolyl)ethyl hexanoate_RT4 HMDB:HMDB32421 C 12H 19NO 2S 241.1 12.32 0.01 2E-Decenyl acetate_RT5 9.092076 2E-Decenyl acetate_RT5 INCHIKEY:LUMRROIRFJRWNX-MDZDMXLPSA-N C 12H 22O 2 198.2 15.64 0.85 DGTS 29:0 6.36666 5.979914 6.549545 5.714309 5.733304 6.649801 5.041351 6.747568 6.946049 6.737357 6.851373 6.827319 7.214088 5.947814 6.90225 6.947579 6.578598 6.130793 DGTS 29:0 INCHIKEY:ZGGDCKFFDRXQCC-UHFFFAOYSA-N C 39H 75NO 7 669.6 8.3 0 Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate 7.572537 Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate HMDB:HMDB39462 C 44H 34O 19 866.2 10.86 0.85 Gancaonin F_RT8 9.006591 8.832 8.647411 8.809349 7.902653 Gancaonin F_RT8 INCHIKEY:YURHIASRSSMERJ-UHFFFAOYSA-N C 21H 16O 6 364.1 13.41 0.01 6-bromo-heneicosa-5E,9Z-dienoic acid_RT1 5.858785 5.824659 6.90912 6.292496 7.333594 7.50347 6.457465 6.333423 5.070563 6.82643 7.748253 7.07048 7.291808 6.810563 6-bromo-heneicosa-5E,9Z-dienoic acid_RT1 INCHIKEY:CHDNELKYCOHVFT-QXZHCCGNSA-N C 21H 37BrO 2 400.2 1.38 0.02 MLS000860000-01!_RT3 6.541387 6.422254 6.881145 6.280775 6.881636 7.121894 6.580433 5.923089 5.738647 6.132517 6.401875 6.573676 6.942923 6.829025 6.621504 6.43633 6.959401 6.359856 5.280769 MLS000860000-01!_RT3 INCHIKEY:HFJFXXDHVWLIKX-YDALLXLXSA-N C 17H 26Cl 2N 2O 3 376.1 8.48 0.01 Vidarabine_RT5 7.512595 7.950477 7.363624 7.43767 7.45606 Vidarabine_RT5 HMDB:HMDB14340 C 10H 13N 5O 4 267.1 9.85 0.23 Tricetin 4'-methyl ether 7-apiosyl-(1->2)-(6''-acetylglucoside)_RT2 6.83612 7.627298 6.907179 Tricetin 4'-methyl ether 7-apiosyl-(1->2)-(6''-acetylglucoside)_RT2 INCHIKEY:VWXAAMROKPFVIO-KJSAROLISA-N C 29H 32O 17 652.2 2.54 0.1 NCGC00180397-02!4-(2,4-dihydroxy-3,5-dimethylbenzoyl)oxy-2-hydroxy-3,5-dimethylbenzoic acid_RT3 8.712148 8.657273 8.5112 8.957962 7.483893 7.489864 7.44638 7.384214 6.919599 7.383751 8.218008 8.066382 8.611635 7.812964 7.726976 7.454778 NCGC00180397-02!4-(2,4-dihydroxy-3,5-dimethylbenzoyl)oxy-2-hydroxy-3,5-dimethylbenzoic acid_RT3 INCHIKEY:WKHWTIZYRUWECB-UHFFFAOYSA-N C 18H 18O 7 346.1 9.58 0.25 2-Acetamido-5-oxopentanoic acid_RT10 7.982412 9.19123 9.277983 8.042023 8.289467 8.292085 8.105346 7.807111 8.018061 7.695247 7.871381 8.221959 8.105249 7.945867 7.845561 7.953939 7.848106 2-Acetamido-5-oxopentanoic acid_RT10 INCHIKEY:BCPSFKBPHHBDAI-LURJTMIESA-N C 7H 11NO 4 173.1 9.58 0 Biotinyl-5'-AMP 5.824604 6.245368 7.124382 6.541504 6.236937 5.966786 6.651218 7.28175 Biotinyl-5'-AMP HMDB:HMDB04220 C 20H 28N 7O 9PS 573.1 10 0 7-Chloro-3,4',5,6,8-pentamethoxyflavone_RT3 7.421551 5.944179 5.854954 6.506999 6.40037 8.391789 6.454303 5.104649 6.866283 6.572031 5.868216 5.829173 7-Chloro-3,4',5,6,8-pentamethoxyflavone_RT3 HMDB:HMDB33069 C 20H 19ClO 7 406.1 11.42 0.08 3-Oxoadipic acid_RT1 8.045292 7.937779 3-Oxoadipic acid_RT1 HMDB:HMDB00398 C 6H 8O 5 160 0.15 0.42 Penitrem A_RT3 9.68748 9.524871 9.614143 9.463603 9.727719 9.355021 9.377449 10.10198 9.716595 10.00436 9.469522 9.87825 9.86098 9.737368 9.62078 Penitrem A_RT3 CASNO:12627-35-9 C 37H 44ClNO 6 633.3 8.28 0.23 MLS000859948-01!NAN-190 hydrobromide_RT1 8.078593 7.577999 8.052361 7.779874 7.865288 7.022011 6.625813 6.467594 5.038104 7.31776 7.101085 7.69246 8.050051 7.187981 6.877135 6.029747 7.14593 6.355398 MLS000859948-01!NAN-190 hydrobromide_RT1 INCHIKEY:AXRUEPFPTQYHQD-UHFFFAOYSA-N C 23H 28BrN 3O 3 473.1 8.85 0.07 CMP-N-glycoloylneuraminate 8.957 9.073339 9.580108 8.836846 9.412991 9.646878 8.146769 7.733471 8.026642 8.032749 7.814453 7.724793 8.839017 8.916378 9.352597 9.027794 9.57169 9.097622 8.012412 8.2295 8.178941 8.376464 8.057994 7.368985 CMP-N-glycoloylneuraminate HMDB:HMDB12206 C 20H 31N 4O 17P 630.1 9.02 0 Glibornuride 6.864156 7.450077 7.03539 7.294689 7.643865 7.606997 5.74398 5.88077 6.678948 5.169214 6.998486 6.789791 7.236078 8.00984 7.413546 6.817829 7.729319 6.726607 6.415774 7.248715 6.634958 5.591247 Glibornuride CASNO:26944-48-9 C 18H 26N 2O 4S 366.2 9 0 Hydralazine acetone hydrazone_RT1 7.688057 7.240114 7.427275 7.514785 7.493925 7.83787 5.790965 6.040431 6.780865 6.964321 6.959918 6.276428 7.184805 7.653173 7.01605 7.296958 7.680427 7.58826 6.645637 6.872626 6.689129 6.86634 6.667275 6.398792 Hydralazine acetone hydrazone_RT1 HMDB:HMDB60606 C 11H 12N 4 200.1 1.43 0 11,15-dichloro-docosane-1,14-disulfate_RT1 6.705174 6.942792 6.946607 6.876173 7.297674 5.574766 8.038728 7.505844 7.594383 7.915492 7.617988 7.207296 7.442286 7.376069 6.851707 7.603865 7.767818 7.377699 7.587789 7.880345 7.851253 7.797206 7.77711 6.714877 11,15-dichloro-docosane-1,14-disulfate_RT1 INCHIKEY:QQYZBYZNIRPGDE-UHFFFAOYSA-N C 22H 44Cl 2O 8S 2 570.2 7.9 0.02 TG 57:3 7.325489 7.016573 7.246573 7.392952 6.803866 8.279287 8.309681 8.067255 7.744145 7.292124 7.301607 8.201921 8.3196 7.211683 7.269369 TG 57:3 INCHIKEY:OVJXTEQZQBPNII-ZZAWWANINA-N C 51H 76O 6 784.6 1.43 0.32 MLS002695886-01!78712-43-3_RT3 7.721621 7.599651 7.569113 7.518587 7.396773 7.499338 6.342032 6.831275 5.806443 7.58119 7.61705 7.675258 6.733992 7.107601 6.054901 7.00626 MLS002695886-01!78712-43-3_RT3 INCHIKEY:OWIZTYOMGVTSDP-TXOOBNKBSA-N C 13H 15ClN 2O 3 282.1 8.47 0 Cysteinyl-Hydroxyproline_RT1 6.330976 5.580866 5.888923 7.276965 7.488126 5.763294 5.659054 8.030153 7.777557 7.562159 Cysteinyl-Hydroxyproline_RT1 HMDB:HMDB28776 C 8H 14N 2O 4S 234.1 7.55 0 Distichonic acid A_RT1 5.251552 5.363441 8.67837 6.468383 6.939178 6.498409 5.365569 6.692946 6.646796 5.387362 8.224502 6.427653 6.673165 Distichonic acid A_RT1 HMDB:HMDB38752 C 10H 18N 2O 8 294.1 9.24 0.02 2-Hexylbenzothiazole_RT2 8.336605 2-Hexylbenzothiazole_RT2 HMDB:HMDB40032 C 13H 17NS 219.1 6.74 0.34 Viscumneoside VI_RT4 7.929634 7.893331 8.518377 7.357027 7.837389 7.59045 7.683517 7.644214 7.748177 7.640282 7.47364 7.972196 8.093359 7.908781 7.882974 7.891828 7.800339 7.746819 Viscumneoside VI_RT4 INCHIKEY:GPCKIXOOCSOBEC-UHFFFAOYSA-N C 24H 26O 12 506.1 10.21 0.7 dehydro-D-arabinono-1,4-lactone_RT1 6.877636 6.951119 6.922106 7.438417 7.15244 dehydro-D-arabinono-1,4-lactone_RT1 INCHIKEY:ZZZCUOFIHGPKAK-UWTATZPHSA-N C 5H 6O 5 146 2.66 0 12S-acetoxy-punaglandin 1_RT1 7.684494 7.654222 8.034484 7.928648 7.794627 7.838449 7.339672 7.422294 7.657411 7.534683 7.601779 7.990424 7.407645 7.476124 7.454795 7.290915 12S-acetoxy-punaglandin 1_RT1 INCHIKEY:WSNKKWSUXVPBMX-QIOHZNKMSA-N C 29H 39ClO 11 598.2 1.45 0 11-Hydroxy-12-methoxydihydrokawain_RT1 7.617872 7.585873 7.26109 7.79045 7.515792 7.163447 6.558605 7.772959 7.046803 7.710956 7.972859 8.134174 6.515975 6.299126 7.840873 7.011354 7.239881 11-Hydroxy-12-methoxydihydrokawain_RT1 HMDB:HMDB30766 C 15H 18O 5 278.1 9.51 0.14 4-Hydroxyproline_RT3 8.45235 8.272063 8.63889 8.761927 8.462911 8.662567 8.257054 8.028717 8.07127 7.316532 8.206599 8.104638 8.455765 8.354333 8.301522 8.35223 8.634933 8.760558 8.657064 8.335928 8.294147 8.254466 7.262906 4-Hydroxyproline_RT3 HMDB:HMDB00725 C 5H 9NO 3 131.1 9.87 0 Phenyllactic acid_RT4 8.05908 Phenyllactic acid_RT4 INCHIKEY:NWCHELUCVWSRRS-UHFFFAOYSA-N C 9H 10O 3 166.1 6.74 0.34 1-Isothiocyanato-7-(methylsulfinyl)heptane_RT1 8.029199 7.320338 1-Isothiocyanato-7-(methylsulfinyl)heptane_RT1 HMDB:HMDB38441 C 9H 17NOS 2 219.1 1.48 0.42 8-Hydroxyluteolin 7-[6'''-acetylallosyl-(1->2)-glucoside]_RT1 6.689009 6.36803 6.624212 6.852647 6.914792 6.567447 5.581646 5.414238 6.831008 5.621069 6.816636 6.815484 6.13663 5.385727 5.898348 8-Hydroxyluteolin 7-[6'''-acetylallosyl-(1->2)-glucoside]_RT1 INCHIKEY:HLGKHCVGTSTFAJ-GCBQWBCUSA-N C 29H 32O 18 668.2 1.66 0 MLS002153865-01!Thiocolchicoside602-41-5_RT2 7.309756 MLS002153865-01!Thiocolchicoside602-41-5_RT2 INCHIKEY:LEQAKWQJCITZNK-MSQQGMGVSA-N C 27H 33NO 10S 563.2 8.7 0.85 Apigenin 7-(3''-acetyl-6''-E-p-coumaroylglucoside)_RT1 6.717528 6.500814 7.5833 6.708973 7.416739 7.096385 7.261949 6.480842 5.633772 Apigenin 7-(3''-acetyl-6''-E-p-coumaroylglucoside)_RT1 INCHIKEY:PDUDZEVWHZXBNE-JVNPBTIWSA-N C 32H 28O 13 620.2 9.36 0.01 PC(4:0/4:0)_RT3 7.205614 7.390306 7.643049 7.241655 7.278778 6.785476 6.779502 7.348522 7.016862 5.593498 7.129132 PC(4:0/4:0)_RT3 INCHIKEY:QIJYAMAPPUXBSC-CQSZACIVSA-N C 16H 32NO 8P 397.2 9.79 0.01 Cytidine monophosphate N-acetylneuraminic acid_RT2 9.012676 9.020823 9.125714 8.882303 8.927314 9.065735 8.332586 8.211647 8.269932 8.32409 8.425765 8.480855 9.225075 8.884917 9.122862 8.674795 8.708117 9.009851 8.118306 8.467808 8.368595 8.79949 8.174921 Cytidine monophosphate N-acetylneuraminic acid_RT2 HMDB:HMDB01176 C 20H 31N 4O 16P 614.1 8.78 0 Luteolin 5-glucuronide 5.427924 5.801136 5.023328 5.836165 6.266119 8.943622 8.737511 8.597278 8.54148 9.203019 8.598339 7.909395 7.338103 7.60577 8.214821 8.455374 9.080248 7.961439 8.721687 8.104811 9.103056 8.937277 8.798977 Luteolin 5-glucuronide INCHIKEY:FPKBUYIIWUFWOS-ZAJNMQHRSA-N C 21H 18O 12 462.1 10.16 0 2-(4-Pyridyl)-4-methylthiazole-5-carboxylic Acid_RT1 6.582694 6.187068 6.506187 7.585232 7.358642 6.631245 7.626192 7.253398 7.778944 7.745461 7.493248 7.037682 7.158993 6.935893 7.493203 7.571106 7.075602 7.354553 8.023393 7.309612 7.233765 7.229973 6.698247 6.9219 2-(4-Pyridyl)-4-methylthiazole-5-carboxylic Acid_RT1 CASNO:144060-98-0 C 10H 8N 2O 2S 220 9.41 0.01 PA(20:1(11Z)/0:0)_RT2 7.243688 PA(20:1(11Z)/0:0)_RT2 INCHIKEY:OAYFHKCHTMNTLM-MZMPXXGTSA-N C 23H 45O 7P 464.3 1.44 0.34 Calomelanol D_RT1 7.484914 7.304498 7.036323 8.038164 7.803566 5.77187 6.961543 6.339558 6.633799 Calomelanol D_RT1 INCHIKEY:GQAGUHWGUCXTSY-UHFFFAOYSA-N C 24H 16O 7 416.1 1.58 0 PC(19:0/10:0) 7.416303 PC(19:0/10:0) INCHIKEY:KPRFWGHYCQLGIB-PGUFJCEWSA-N C 37H 74NO 8P 691.5 8.92 0.34 5-Phenylvaleric acid_RT2 8.436455 8.44898 8.467313 8.357162 8.284405 8.45576 8.158942 8.091769 8.404593 8.334983 8.392092 8.262083 8.412542 8.512571 8.409014 8.178683 8.334351 8.341949 8.373896 8.250806 8.125756 8.023627 8.102017 5-Phenylvaleric acid_RT2 CASNO:2270-20-4 C 11H 14O 2 178.1 19.03 0.05 Dopamine glucuronide 6.324312 7.256604 8.119596 7.566339 7.83692 7.518721 7.715659 7.384989 8.115955 7.472547 6.334652 Dopamine glucuronide HMDB:HMDB10329 C 14H 19NO 8 329.1 10.28 0.06 3-[(2-Methyl-3-furanyl)thio]-4-heptanone_RT2 7.113904 6.953595 7.024016 6.845227 7.525337 6.780927 6.907105 5.523786 5.2428 6.052905 6.713088 6.655941 6.865744 7.039168 6.948663 7.041419 3-[(2-Methyl-3-furanyl)thio]-4-heptanone_RT2 HMDB:HMDB37158 C 12H 18O 2S 226.1 10.17 0 neoechinulin A_RT1 7.716145 7.425536 7.766022 6.124373 7.833714 7.359559 7.058129 6.488414 6.524359 7.064251 6.624285 neoechinulin A_RT1 INCHIKEY:MYRPIYZIAHOECW-SAIXKJTDSA-N C 19H 21N 3O 2 323.2 8.89 0 NCGC00384731-01!(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid_RT5 9.472865 7.539526 9.621751 9.542182 NCGC00384731-01!(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid_RT5 INCHIKEY:BMRSEYFENKXDIS-OTCYKTEZSA-N C 16H 18O 8 338.1 9.66 0.56 (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin)_RT1 7.027881 7.438692 7.410576 7.762262 7.360011 6.23274 6.554314 6.112721 6.031586 6.155637 6.200333 6.595883 7.974484 8.136017 8.2747 8.315406 7.005651 7.614777 6.287881 5.960543 (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin)_RT1 HMDB:HMDB41431 C 38H 34N 4O 6 642.2 1.47 0 Quercetin 5,3',4'-trimethyl ether 3-galactosyl-(1->2)-rhamnoside-7-rhamnoside_RT3 5.384161 8.321623 7.22065 7.908373 7.64537 8.531072 7.921737 5.667499 5.512328 7.643227 6.855355 7.967907 Quercetin 5,3',4'-trimethyl ether 3-galactosyl-(1->2)-rhamnoside-7-rhamnoside_RT3 INCHIKEY:SPHYILLAWJQCEK-HJXDNURLSA-N C 36H 46O 20 798.3 11.25 0 NCGC00160326-01!1H-(Indol-3-yl)-6,7-dimethoxy-1,2,3,4-tetrahydro-isoquinoline_RT1 6.305033 6.7918 6.997924 7.482231 7.277807 7.143463 6.349849 6.339044 7.002133 6.275644 5.865239 6.393398 7.278336 6.730794 6.559779 7.267887 7.348119 7.456709 6.236996 6.130558 5.577259 6.958784 6.743508 5.489574 NCGC00160326-01!1H-(Indol-3-yl)-6,7-dimethoxy-1,2,3,4-tetrahydro-isoquinoline_RT1 INCHIKEY:RSZKVGQGVIBQPS-UHFFFAOYSA-N C 19H 20N 2O 2 308.2 7.76 0.35 Vitexin 2''-O-rhamnoside-4'''-acetate_RT1 7.721044 7.871158 7.957574 7.391974 7.682982 7.845912 6.431734 6.6765 5.899482 6.174004 7.530757 7.840441 7.80991 7.830338 6.097065 6.686594 5.611284 Vitexin 2''-O-rhamnoside-4'''-acetate_RT1 INCHIKEY:RJQUXMJLUPJNPG-UVNLZUOFSA-N C 29H 32O 15 620.2 2.44 0.01 pyro-Glu-His-Pro-NH2 6.489669 7.073759 6.772477 6.349472 7.424594 6.864322 6.773283 5.611576 6.357838 6.773501 6.552616 6.754622 6.619015 6.205245 6.263817 pyro-Glu-His-Pro-NH2 CASNO:24305-27-9 C 16H 22N 6O 4 362.2 10.41 0 Diphenyl disulfide_RT4 7.976777 Diphenyl disulfide_RT4 HMDB:HMDB31823 C 12H 10S 2 218 11.93 0.85 Styrene glycol, sulfate_RT2 7.918903 8.022477 8.164217 8.352156 7.773509 8.244393 Styrene glycol, sulfate_RT2 CASNO:510769-04-7 C 8H 10O 5S 218 14.11 0 Piscerythramine_RT1 7.688507 7.267781 8.528184 6.739685 6.903982 6.377286 6.830642 7.506662 6.643357 7.411701 6.953794 6.844547 7.156688 Piscerythramine_RT1 INCHIKEY:FZVQFYVMVHEMPU-UHFFFAOYSA-N C 26H 29NO 6 451.2 2.58 0.01 PS(18:0/0:0) 6.883859 6.545591 7.196527 PS(18:0/0:0) INCHIKEY:ZPDQFUYPBVXUKS-YADHBBJMSA-N C 24H 48NO 9P 525.3 8.39 0.53 MG 18:4 5.947082 6.29471 8.976009 5.717364 7.21686 6.418509 7.005348 6.712668 7.502706 7.97011 5.592769 8.002168 7.784667 9.056535 8.905995 8.566191 6.886422 5.986519 7.85344 7.768395 8.821543 7.54237 7.262923 7.280391 MG 18:4 INCHIKEY:YICVZGXPPMTJCG-GSCVTMELNA-N C 21H 34O 4 350.2 1.42 0.31 3-(Methylthio)hexanal_RT1 8.054626 8.090921 8.209227 8.087678 8.37403 8.252255 8.151873 8.27629 8.238404 8.293268 7.915777 8.03235 8.235233 8.2457 8.219227 3-(Methylthio)hexanal_RT1 HMDB:HMDB40186 C 7H 14OS 146.1 10.59 0.09 Wanepimedoside A_RT2 7.249665 7.438706 7.7435 7.944189 7.689869 Wanepimedoside A_RT2 INCHIKEY:BVEUNAOFYLSYJU-UQSYPMJCSA-N C 33H 42O 15 678.3 10.03 0 Imidazolelactic acid_RT1 6.699284 6.746735 6.631742 6.84558 7.083972 7.867614 7.523965 7.543481 7.463146 7.517925 7.197487 7.214633 6.470152 7.242489 7.904627 7.584704 7.667454 7.73939 7.736922 7.322782 7.246186 6.995288 6.93445 Imidazolelactic acid_RT1 HMDB:HMDB02320 C 6H 8N 2O 3 156.1 9.5 0 Ethoxysulfuron 7.915957 7.899236 7.495076 7.560386 7.637914 7.909281 5.547484 7.053062 7.586668 7.473418 7.46607 7.551733 7.354609 Ethoxysulfuron CASNO:126801-58-9 C 15H 18N 4O 7S 398.1 9.42 0 Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine_RT3 7.367824 8.058789 Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine_RT3 HMDB:HMDB40335 C 9H 19NS 2 205.1 6.41 0.87 Coenzyme A 5.696762 5.63823 5.993338 5.740337 6.534501 7.186741 6.539785 7.498231 6.154235 7.390217 5.958434 Coenzyme A CASNO:85-61-0 C 21H 36N 7O 16P 3S 767.1 10.27 0.01 2-Hydroxy-desipramine glucuronide_RT2 7.815415 7.182777 2-Hydroxy-desipramine glucuronide_RT2 HMDB:HMDB60716 C 24H 30N 2O 7 458.2 2.61 0.38 Kaempferol 3-(2''-(E)-p-coumaroyl-alpha-L-arabinofuranoside)-7-rhamnoside 6.393754 7.472738 7.291212 7.067326 7.052599 7.25518 7.705579 7.469039 7.013328 7.21263 7.540749 7.817636 Kaempferol 3-(2''-(E)-p-coumaroyl-alpha-L-arabinofuranoside)-7-rhamnoside INCHIKEY:WQDPFLCPSSBWSG-IKQUNALSSA-N C 35H 34O 16 710.2 12.88 0.2 1'-Acetoxyeugenol acetate_RT6 8.146987 8.338009 7.427943 7.933743 5.595729 7.506767 6.746862 7.431995 6.173231 6.035727 6.332451 6.299195 1'-Acetoxyeugenol acetate_RT6 HMDB:HMDB36544 C 14H 16O 5 264.1 13.13 0 3-O-(2-O-(2E-decenoyl)-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-rhamnopyranosyl)-3-hydroxydecanoic acid_RT1 7.483716 3-O-(2-O-(2E-decenoyl)-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-rhamnopyranosyl)-3-hydroxydecanoic acid_RT1 INCHIKEY:PTDAXISVTVRQGK-WIKPZRNTSA-N C 42H 74O 14 802.5 0.55 0.34 N-Glycolylneuraminic acid_RT1 5.323565 6.42088 7.239225 7.604148 7.435085 6.725171 6.751242 6.11797 6.269653 6.791412 6.802794 N-Glycolylneuraminic acid_RT1 CASNO:1113-83-3 C 11H 19NO 10 325.1 7.68 0 Malvidin 3-(6''-malonylglucoside)_RT1 5.959534 6.182347 7.084291 7.304727 7.487676 6.970668 Malvidin 3-(6''-malonylglucoside)_RT1 INCHIKEY:ORZQHBRJUMAOIF-GIRCTSEWSA-O C 26H 27O 15 579.1 7 0.03 Cucurbitacin B 6.102378 7.088954 7.03707 7.101117 6.785835 6.991375 6.630199 5.253663 6.6012 6.974195 5.84981 7.226222 7.006202 7.178846 Cucurbitacin B HMDB:HMDB34927 C 32H 46O 8 558.3 2.63 0.01 Chymopapain 6.211512 6.857005 6.582942 4.991949 8.117846 7.106387 7.67353 7.619023 8.095403 5.718366 7.02873 7.621084 7.789001 7.924797 8.129451 8.233118 7.888893 8.093038 8.155048 Chymopapain HMDB:HMDB29845 C 6H 4Na 2O 8S 2 313.9 17.7 0.06 NCGC00385712-01![5-chloro-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxo-2H-isoquinolin-7-yl] 3,5-dihydroxyhexanoate_RT2 8.215569 NCGC00385712-01![5-chloro-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxo-2H-isoquinolin-7-yl] 3,5-dihydroxyhexanoate_RT2 INCHIKEY:NCHVDWWMGYMNEG-ZAJAATJQSA-N C 23H 26ClNO 6 447.1 9.25 0.34 5-(Hydroxyphenyl)-gamma-valerolactone-O-sulphate_RT1 6.547582 6.630497 7.398536 6.658711 7.049515 5.833617 6.265136 6.924686 5.357031 5.61589 5-(Hydroxyphenyl)-gamma-valerolactone-O-sulphate_RT1 HMDB:HMDB59993 C 11H 12O 6S 272 9.32 0.01 6-Hydroxyluteolin_RT3 7.474259 5.179018 7.596479 5.972208 5.933284 6-Hydroxyluteolin_RT3 HMDB:HMDB36632 C 15H 10O 7 302 10.67 0.02 Glycan iso-A-Pentasaccharide 7.605692 7.224092 6.990079 7.911395 7.906592 6.263677 6.593966 7.735388 6.974762 7.498394 7.847551 7.229634 Glycan iso-A-Pentasaccharide CASNO:128464-25-5 C 32H 55NO 24 837.3 2.43 0 Dimethenamid-OXA 7.14558 7.614364 8.097133 Dimethenamid-OXA INCHIKEY:HOYCASTVMCEOTP-UHFFFAOYSA-N C 12H 17NO 4S 271.1 4.66 0.85 NCGC00347589-02![(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy-6-[[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxymethyl]oxan-3-yl] 2-phenylacetate_RT3 7.905683 NCGC00347589-02![(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxy-6-[[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetyl]oxymethyl]oxan-3-yl] 2-phenylacetate_RT3 INCHIKEY:AIFVFVGRWAMEBM-GSQIWVKLSA-N C 30H 30O 13 598.2 11.79 0.34 Methional_RT4 8.129612 8.060944 8.155302 8.137058 8.114176 8.25631 8.351111 7.165647 8.205188 8.108951 5.791386 8.535753 7.935908 8.161079 8.111708 7.801571 7.568561 8.044464 6.689793 7.749091 8.095509 7.02094 Methional_RT4 INCHIKEY:JSHLOPGSDZTEGQ-UHFFFAOYSA-N C 15H 14O 3 242.1 24.79 0.13 3,5,7-Trihydroxyflavone 3-glucoside-8-sulfate_RT6 7.890249 3,5,7-Trihydroxyflavone 3-glucoside-8-sulfate_RT6 INCHIKEY:IFHBLQSSJDMWJS-DLBNBXSVSA-N C 21H 20O 13S 512.1 6.84 0.34 Neopellitorine A_RT2 7.184017 7.922467 8.02799 7.764273 7.569958 7.708528 7.868292 7.98324 7.598814 8.100081 7.959909 7.600711 7.786285 Neopellitorine A_RT2 HMDB:HMDB37770 C 15H 19NO 229.1 7.72 0.51 Acetic acid, 2,2'-[oxybis(2,1-ethanediyloxy)]bis-_RT3 8.244957 8.414225 8.412472 8.431867 8.482533 7.914778 8.145263 8.128263 7.759045 Acetic acid, 2,2'-[oxybis(2,1-ethanediyloxy)]bis-_RT3 CASNO:13887-98-4 C 8H 14O 7 222.1 10.32 0.01 6-O-Oleuropeoylsucrose_RT2 7.948555 8.658903 6-O-Oleuropeoylsucrose_RT2 HMDB:HMDB38117 C 22H 36O 13 508.2 2.49 0.87 19-norcholestanol_RT1 8.275567 7.912766 8.282858 8.371204 8.153936 7.959519 8.082784 7.662201 8.135288 7.983887 7.952802 7.979304 19-norcholestanol_RT1 INCHIKEY:YPUSVPPKDFWEHB-PDCPANKYSA-N C 26H 46O 374.4 10.03 0.83 Bifemelane 5.848135 6.466804 7.749969 5.58825 Bifemelane CASNO:90293-01-9 C 18H 23NO 269.2 7.36 0.03 Samarangenin A 5.544905 5.400346 7.303271 7.144609 5.693752 6.947789 Samarangenin A HMDB:HMDB39717 C 37H 28O 18 760.1 9.55 0.09 5-Hydroxypyrazinamide_RT3 7.569001 7.574625 7.722433 7.563657 7.591074 7.242502 7.661182 7.317366 7.353851 7.512515 7.338417 7.291639 5-Hydroxypyrazinamide_RT3 HMDB:HMDB01978 C 5H 5N 3O 2 139 11.51 0 NCGC00380243-01!_RT2 7.229494 7.150494 7.000897 7.476953 7.470407 7.204672 6.263709 6.148528 6.528823 7.730885 6.747458 7.375045 6.451803 6.931168 7.613614 NCGC00380243-01!_RT2 INCHIKEY:VXTQFTUOAJRUDO-UHFFFAOYSA-N C 22H 20O 8 412.1 9.36 0 Phosphonic acid, (2-chloroethyl)-_RT3 8.47829 Phosphonic acid, (2-chloroethyl)-_RT3 CASNO:16672-87-0 C 2H 6ClO 3P 144 3.09 0.34 4-(Dimethylamino)azobenzene_RT4 8.296704 7.857778 8.530507 4-(Dimethylamino)azobenzene_RT4 HMDB:HMDB32141 C 14H 15N 3 225.1 9.13 0.48 Shoyuflavone B_RT3 8.276526 Shoyuflavone B_RT3 HMDB:HMDB34589 C 19H 14O 10 402.1 16.92 0.34 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate_RT2 7.219216 7.466184 7.198544 6.853534 7.280323 7.178057 7.43886 7.425 7.349728 7.45616 7.449565 7.245871 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate_RT2 HMDB:HMDB06273 C 9H 14N 3O 9P 339 11.51 0 MLS001141331-01!(2S)-2-[[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-phenylpropanoic acid_RT1 6.401817 7.275577 6.266633 7.54717 7.553894 6.178119 6.131459 7.316311 7.152968 7.335947 MLS001141331-01!(2S)-2-[[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-phenylpropanoic acid_RT1 INCHIKEY:XKWILXCQJFNUJH-DEOSSOPVSA-N C 29H 27NO 6 485.2 7.31 0 Ampeloside Bs1 7.363158 6.541816 5.953488 Ampeloside Bs1 HMDB:HMDB31364 C 45H 74O 20 934.5 7.15 0.44 4-Methoxyphenylethanol sulfate 8.502697 8.582783 8.571136 8.234291 8.515334 8.533033 7.656165 7.611109 7.78473 7.66395 7.578823 8.505394 8.204813 8.244886 8.614641 7.252618 7.839537 8.170518 8.284504 6.881076 4-Methoxyphenylethanol sulfate HMDB:HMDB29229 C 9H 12O 6S 248 9.44 0 Troglitazone 6.422348 7.507735 7.420332 7.14927 5.803289 Troglitazone CASNO:97322-87-7 C 24H 27NO 5S 441.2 9.21 0.02 2-Isopropyl-3-oxosuccinate_RT4 8.777287 8.348786 8.42706 8.527943 8.558105 8.769686 8.67417 8.411129 8.579162 2-Isopropyl-3-oxosuccinate_RT4 HMDB:HMDB12149 C 7H 10O 5 174.1 3 0.91 alpha-Methylstyrene_RT6 8.378442 8.390042 8.411016 alpha-Methylstyrene_RT6 HMDB:HMDB59899 C 9H 10 118.1 20.51 0.04 Ergocornine 7.566313 5.417988 5.753429 Ergocornine CASNO:564-36-3 C 31H 39N 5O 5 561.3 7.18 0.4 PE(18:4(6Z,9Z,12Z,15Z)/18:0)_RT2 5.691127 6.958713 8.019769 7.963793 8.375713 7.521638 6.876249 6.800689 6.226931 7.323034 5.381217 8.486769 8.644237 7.928572 6.665697 5.930099 6.358383 PE(18:4(6Z,9Z,12Z,15Z)/18:0)_RT2 HMDB:HMDB09189 C 41H 74NO 8P 739.5 1.44 0.04 Dehydroisocoproporphyrinogen 7.276379 7.179442 6.12468 6.981973 7.68118 7.43666 7.429705 7.048306 6.422091 7.471885 7.550433 7.45151 Dehydroisocoproporphyrinogen HMDB:HMDB02242 C 36H 36N 4O 8 652.3 8.61 0 3,5,4'-Trihydroxy-6'',6''-dimethylpyrano[2,3:7,6]flavone_RT2 5.668469 7.286166 6.409505 6.434372 6.11522 6.335978 6.544891 6.355012 3,5,4'-Trihydroxy-6'',6''-dimethylpyrano[2,3:7,6]flavone_RT2 INCHIKEY:XJQNLYIIAXPVHU-UHFFFAOYSA-N C 20H 16O 6 352.1 9.22 0.34 Trp(O)-Ile 7.314622 7.911958 8.067161 6.933849 6.90866 7.985466 7.846636 5.979051 7.544736 7.36734 6.069955 6.381358 5.586343 6.825863 7.983274 7.765811 8.341982 7.559359 7.309659 Trp(O)-Ile INCHIKEY:XRKLZOWZFAJMLW-UHFFFAOYSA-N C 17H 23N 3O 4 333.2 8.65 0.01 5-Amino-2,3-dihydro-6-(3-hydroxy-4-methoxy-1-oxobutyl)-2,2-dimethyl-4H-1-benzopyran-4-one_RT2 7.144271 7.089898 7.281424 7.588558 6.496586 7.558469 8.799802 8.654017 8.693517 8.104499 8.737691 8.382516 9.101591 8.594357 8.554018 8.046212 7.989898 8.37531 8.142152 8.60138 8.404597 8.219949 8.313519 8.096472 5-Amino-2,3-dihydro-6-(3-hydroxy-4-methoxy-1-oxobutyl)-2,2-dimethyl-4H-1-benzopyran-4-one_RT2 HMDB:HMDB38582 C 16H 21NO 5 307.1 10.26 0 2-Biphenylol 7.742357 7.926434 7.689219 7.55378 8.054204 7.915934 6.959635 7.016058 7.503889 7.51802 6.279087 6.9233 7.610216 7.726127 7.861736 7.272807 7.660212 7.745598 7.738812 6.861121 7.086585 7.109937 7.228897 6.593723 2-Biphenylol HMDB:HMDB32582 C 12H 10O 170.1 8.52 0.01 Musabalbisiane A_RT2 7.689219 Musabalbisiane A_RT2 HMDB:HMDB38680 C 23H 28O 12 496.2 11.03 0.34 (2-Furanylmethyl) methyl disulfide 8.291615 8.295448 8.201939 8.593357 8.50179 8.311275 8.643025 8.336139 8.566482 8.442207 7.942156 8.205802 8.459785 8.643341 8.222154 7.62318 8.451263 8.215909 8.205993 8.671345 8.631572 8.263155 8.307737 8.354979 (2-Furanylmethyl) methyl disulfide HMDB:HMDB36807 C 6H 8OS 2 160 7.94 0.65 Reversine 7.599784 7.237403 7.665754 6.892915 7.528353 7.703244 7.216474 7.042735 8.16716 7.194998 6.547015 7.90215 8.399381 7.678737 7.80864 8.339008 8.23354 7.610448 8.1037 7.871618 8.000034 7.735141 7.326326 Reversine CASNO:656820-32-5 C 21H 27N 7O 393.2 2.54 0.01 Pyrroloquinoline quinone_RT1 6.112577 7.234246 7.412484 Pyrroloquinoline quinone_RT1 HMDB:HMDB13636 C 14H 6N 2O 8 330 9.8 0.01 Epicatechin 3',4'-dimethyl ether_RT1 8.442605 7.032476 6.642952 6.954294 5.662557 6.091401 6.666852 8.057345 Epicatechin 3',4'-dimethyl ether_RT1 INCHIKEY:INGGXWWOTDZRPX-CXAGYDPISA-N C 17H 18O 6 318.1 7.03 0.25 Flavoxate_RT3 7.726605 Flavoxate_RT3 HMDB:HMDB15279 C 24H 25NO 4 391.2 3.57 0.34 Pongamoside A_RT4 6.496487 5.970903 6.140898 6.134265 7.552284 7.502621 7.273503 7.392405 7.856215 7.366431 6.179642 5.326566 5.283699 6.549397 6.270812 8.222549 7.440554 7.557765 7.676453 7.855432 7.548712 Pongamoside A_RT4 INCHIKEY:DJCDSGSDGQRCIB-DFWZABSKSA-N C 23H 20O 9 440.1 9.38 0.01 5-(3E-Pentenyl)tetrahydro-2-oxo-3-furancarboxylic acid_RT1 7.170555 7.562627 7.135685 7.248273 7.352028 7.380061 6.527813 5.822708 5.936874 6.714931 6.117288 6.694878 7.059885 6.832294 6.950794 7.415519 7.20247 7.078024 6.479029 5.898078 6.034576 5-(3E-Pentenyl)tetrahydro-2-oxo-3-furancarboxylic acid_RT1 HMDB:HMDB30991 C 10H 14O 4 198.1 1.44 0 Amarogentin 6.814823 7.406502 6.707176 7.128442 7.360858 6.560129 5.988319 6.501108 6.256857 7.468539 7.174008 7.144891 Amarogentin CASNO:21018-84-8 C 29H 30O 13 586.2 8.74 0 Eplerenone 7.106342 6.964419 7.068937 7.013066 6.947208 6.994556 6.971961 6.844097 7.048319 6.84192 6.71126 6.97699 6.598701 4.998041 5.15625 6.262598 6.753845 6.523505 6.734285 6.568948 6.920787 5.838867 6.765253 Eplerenone INCHIKEY:JUKPWJGBANNWMW-RZVCPIHASA-N C 24H 30O 6 414.2 1.35 0.04 Eletriptan N-oxide_RT1 5.799928 7.552456 5.937406 6.387719 6.079878 7.293219 6.728605 Eletriptan N-oxide_RT1 HMDB:HMDB60898 C 22H 26N 2O 3S 398.2 7.08 0.88 6-O-Oleuropeoylsucrose_RT1 7.895175 7.491545 7.997612 6.810343 7.969582 7.840356 8.376987 8.021378 8.12764 8.484394 7.916455 8.30769 9.148719 6-O-Oleuropeoylsucrose_RT1 HMDB:HMDB38117 C 22H 36O 13 508.2 1.59 0.18 5-Sulfoxymethylfurfural 7.307121 7.320501 7.246964 7.25493 5.359824 6.248443 6.623075 7.099224 6.779486 6.617389 7.003484 5-Sulfoxymethylfurfural HMDB:HMDB59752 C 6H 6O 6S 206 10.48 0 Calopogoniumisoflavone B_RT3 7.723201 Calopogoniumisoflavone B_RT3 INCHIKEY:WVHJQUXAKZCXEP-UHFFFAOYSA-N C 21H 16O 5 348.1 12.12 0.34 Guavin B 6.94651 7.002822 7.28944 7.418579 6.544322 5.988902 6.4152 6.782943 6.049219 6.611406 7.038083 7.095216 7.168118 7.42296 6.982127 7.471033 7.180081 6.680384 7.129949 6.468765 6.491101 6.512853 Guavin B HMDB:HMDB33274 C 33H 26O 17 694.1 21.09 0.02 3-Methyl-3-hydroxypentanedioate_RT12 8.55248 8.252837 8.345369 8.628289 8.817389 8.716356 8.450427 8.095716 8.664071 8.619933 8.438361 8.587876 8.431816 8.451057 8.560405 8.233431 8.368188 8.704609 8.355582 3-Methyl-3-hydroxypentanedioate_RT12 HMDB:HMDB59737 C 6H 8O 5 160 25.99 0.96 2-Decarboxybetanin 7.777725 8.205691 7.935418 2-Decarboxybetanin HMDB:HMDB36378 C 23H 27N 2O 11 507.2 9.29 0.64 Acetamide, N-(2-chloroethyl)-_RT1 7.302717 Acetamide, N-(2-chloroethyl)-_RT1 CASNO:7355-58-0 C 4H 8ClNO 121 1.24 0.85 Hydroxyprolyl-Cysteine_RT2 6.813365 6.625255 7.311636 7.599326 6.34987 5.955235 6.8939 6.464675 7.320005 6.980081 6.804879 Hydroxyprolyl-Cysteine_RT2 HMDB:HMDB28860 C 8H 14N 2O 4S 234.1 8.59 0.01 Muricinine 8.087547 8.305047 8.4632 8.333281 8.39249 8.530893 7.285397 7.39783 9.0432 7.166432 7.226756 7.619093 8.322773 8.003708 8.188431 8.952961 8.925512 7.96078 9.146493 7.354046 7.187134 7.045669 5.62576 Muricinine HMDB:HMDB30288 C 18H 19NO 4 313.1 8.94 0 Terniflorin_RT6 7.641696 5.818403 Terniflorin_RT6 HMDB:HMDB37347 C 30H 26O 12 578.1 15.3 0.36 Shikimic acid_RT12 8.552006 8.690999 8.731528 8.744232 8.656703 8.449018 8.373816 8.519844 8.499422 8.407799 8.232642 8.262968 Shikimic acid_RT12 CASNO:138-59-0 C 7H 10O 5 174.1 25.62 0.01 C16 Sphingosine-1-phosphate 6.271355 7.817542 7.333677 C16 Sphingosine-1-phosphate INCHIKEY:IQHNJQKWEMCXAD-YYZTVXDQSA-N C 16H 34NO 5P 351.2 2.29 0.45 MLS001048873-01!N-(furan-2-ylmethyl)-9-methylpurin-6-amine_RT1 6.572594 7.435359 6.965912 5.362898 6.967427 5.58357 5.426151 MLS001048873-01!N-(furan-2-ylmethyl)-9-methylpurin-6-amine_RT1 INCHIKEY:RGMVFYIAYDVJCK-UHFFFAOYSA-N C 11H 11N 5O 229.1 8.61 0.15 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside_RT4 6.938487 7.136565 7.051667 6.840147 6.789515 7.342527 5.347793 7.320921 7.202744 7.1828 7.545134 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside_RT4 HMDB:HMDB39211 C 22H 22O 12 478.1 11.14 0.01 8-Acetoxy-4'-methoxypinoresinol 4-glucoside_RT2 6.829494 6.540752 6.826019 7.290426 6.413207 5.657025 7.091875 6.882564 6.9153 8-Acetoxy-4'-methoxypinoresinol 4-glucoside_RT2 HMDB:HMDB33278 C 29H 36O 13 592.2 10.06 0 1,3,7-Trimethyluric acid_RT1 5.266705 7.105407 8.394526 5.890623 1,3,7-Trimethyluric acid_RT1 HMDB:HMDB02123 C 8H 10N 4O 3 210.1 6.81 0.16 1H-Tetrazole, 5-phenyl-_RT10 9.188208 1H-Tetrazole, 5-phenyl-_RT10 CASNO:18039-42-4 C 7H 6N 4 146.1 28.33 0.85 Isochamaejasmin_RT4 5.888343 5.383472 8.445211 6.438022 6.104383 Isochamaejasmin_RT4 INCHIKEY:RNQBLQALVMHBKH-SQYWJIFTSA-N C 30H 22O 10 542.1 13.68 0.55 Aspirin_RT1 6.568664 5.915994 6.271718 7.006473 6.590673 6.637805 7.051618 7.314424 7.286508 7.329094 7.645601 7.555712 6.432828 6.323626 6.357992 6.043181 6.856667 6.156593 7.698357 7.419892 7.321878 7.774129 7.286131 7.648025 Aspirin_RT1 HMDB:HMDB01879 C 9H 8O 4 180 1.43 0.01 (2S)-5,7,3',4'-Tetrahydroxyflavanone 7-(6-galloylglucoside)_RT1 8.775202 8.808495 8.886005 8.512322 8.708127 8.673049 8.53488 8.321669 8.292315 8.118938 8.502019 9.094128 9.002676 9.038263 8.916491 8.986816 8.837415 8.795901 9.170502 9.192801 9.302808 9.371771 8.822694 8.651831 (2S)-5,7,3',4'-Tetrahydroxyflavanone 7-(6-galloylglucoside)_RT1 INCHIKEY:SHPCBRSOJXQRDY-MTZURCGYSA-N C 28H 26O 15 602.1 10.71 0.02 2,6-decadienal_RT2 8.070058 2,6-decadienal_RT2 INCHIKEY:YDVQFZHTUSXTLE-KQWYESAVSA-N C 10H 16O 152.1 2.54 0.34 2-Methyl-4-oxopentanedioic acid_RT14 7.95558 8.5983 8.136529 2-Methyl-4-oxopentanedioic acid_RT14 HMDB:HMDB39447 C 6H 8O 5 160 29.1 0.47 N-(tert-Butyl)benzenesulfonamide_RT4 10.0082 10.09359 9.705294 5.592945 9.978994 8.679416 N-(tert-Butyl)benzenesulfonamide_RT4 CASNO:2512-24-5 C 10H 15NO 2S 213.1 15.12 0.26 Deprenyl 6.968759 6.729671 6.357176 6.344396 7.261621 6.672655 5.889852 7.171386 6.001812 7.156647 7.066048 6.898761 Deprenyl INCHIKEY:MEZLKOACVSPNER-GFCCVEGCSA-N C 13H 17N 187.1 8.61 0 Yuccaol C_RT2 9.337292 8.932026 9.165066 9.353463 8.595538 7.761374 9.057314 9.193478 9.010809 8.934931 Yuccaol C_RT2 HMDB:HMDB36739 C 30H 22O 10 542.1 10.8 0.12 Pseudohypericin_RT1 6.925983 Pseudohypericin_RT1 INCHIKEY:YXBUQQDFTYOHQI-UHFFFAOYSA-N C 30H 16O 9 520.1 7.28 0.34 DG 33:3 6.926462 6.855964 7.035172 6.321165 8.049113 7.548529 6.849182 6.438781 7.766087 6.892632 7.668105 7.18561 6.598685 5.294979 6.622594 DG 33:3 INCHIKEY:PPNKTYNMOMMATJ-OHYDLTOQNA-N C 36H 64O 5 576.5 1.34 0.85 NCGC00384616-01!5-hydroxy-6,7-dimethoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one_RT6 6.275171 6.770771 7.029077 7.528982 5.973352 NCGC00384616-01!5-hydroxy-6,7-dimethoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one_RT6 INCHIKEY:RETJLKUBHXTIGH-FZFRBNDOSA-N C 23H 24O 11 476.1 11.49 0 Vitisifuran A_RT1 7.468279 Vitisifuran A_RT1 HMDB:HMDB34785 C 56H 40O 12 904.3 5.03 0.34 Purines V-VIII gallate 6.897906 6.54565 5.370283 6.493867 5.773295 5.795783 6.642331 6.788169 6.018971 6.999135 5.629959 Purines V-VIII gallate INCHIKEY:USVIPPRFYRVOQB-UHFFFAOYSA-N C 28H 27NO 12 569.2 8.5 0.05 NCGC00381451-01!(1S,4S,7R,10S,13S)-7,10-di(butan-2-yl)-4-propan-2-yl-15,16-dithia-3,6,9,12,18-pentazabicyclo[11.4.2]nonadecane-2,5,8,11,19-pentone_RT2 6.253151 6.69179 5.216682 5.183623 7.595492 5.65233 NCGC00381451-01!(1S,4S,7R,10S,13S)-7,10-di(butan-2-yl)-4-propan-2-yl-15,16-dithia-3,6,9,12,18-pentazabicyclo[11.4.2]nonadecane-2,5,8,11,19-pentone_RT2 INCHIKEY:PIXYPRXKMCTYQV-UPELKQERSA-N C 23H 39N 5O 5S 2 529.2 8.83 0.24 (23S,25R)-12alpha,17alpha,23-trihydroxyspirost-5-en-3beta-yl O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranoside 7.728402 7.867801 7.470765 (23S,25R)-12alpha,17alpha,23-trihydroxyspirost-5-en-3beta-yl O-alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranoside INCHIKEY:LNZNLJVNALVVEU-FDOZFUCQSA-N C 40H 66O 15 786.4 2.52 0.01 PC 34:3 7.982518 7.864112 8.190879 7.931385 7.830516 7.544438 7.331068 8.057819 7.872187 8.107434 7.906964 7.525409 8.573277 8.291277 8.346138 7.23674 7.174571 7.501076 8.289036 8.176487 8.075025 7.437474 6.656927 6.947661 PC 34:3 INCHIKEY:GDFFWUXBKTZKJK-LKNZKJPTNA-N C 42H 78NO 8P 755.5 1.43 0.01 MLS002154246-01!Proglumide6620-60-6 6.595292 6.318186 5.776922 6.8479 6.424475 6.95329 6.079699 5.490376 6.640015 7.606143 7.010101 MLS002154246-01!Proglumide6620-60-6 INCHIKEY:DGMKFQYCZXERLX-UHFFFAOYSA-N C 18H 26N 2O 4 334.2 1.45 0.03 5-O-Desmethyldonepezil_RT1 5.928418 5.377145 8.004563 6.040601 7.360739 7.502583 7.679882 8.533934 7.640333 8.281668 7.630693 7.337778 6.026418 7.93271 7.909685 7.318314 7.371874 7.830034 8.166712 8.223392 7.932744 7.448599 5-O-Desmethyldonepezil_RT1 HMDB:HMDB13958 C 23H 27NO 3 365.2 1.89 0.43 CocamidoprpylBetaine_RT3 6.571097 7.26905 6.705368 5.830362 7.465596 5.607378 7.862628 7.703904 7.470948 7.323793 7.723182 7.590274 7.038156 7.456978 7.662241 5.245816 7.681419 7.617401 7.537055 7.566213 7.634788 7.65576 CocamidoprpylBetaine_RT3 INCHIKEY:MRUAUOIMASANKQ-UHFFFAOYSA-N C 19H 38N 2O 3 342.3 10 0.64 DG(20:4(5Z,8Z,11Z,14Z)/24:1(15Z)/0:0)_RT1 7.474022 8.560696 DG(20:4(5Z,8Z,11Z,14Z)/24:1(15Z)/0:0)_RT1 HMDB:HMDB07529 C 47H 82O 5 726.6 14.71 0.37 Dehydrophytosphingosine_RT2 7.357858 7.488874 8.053895 8.169089 8.062709 7.830794 7.752439 7.550693 8.176474 7.933733 7.910331 Dehydrophytosphingosine_RT2 INCHIKEY:CQKNELOTFUSOTP-HMTIOLNVSA-N C 18H 37NO 3 315.3 2.68 0.08 2-trans-Hydroxycyclohexyl glyburide_RT2 7.246162 7.124397 7.680921 7.441024 6.24192 7.00537 6.203348 5.87134 6.26617 5.516864 7.40884 7.014454 6.859109 6.704311 5.963767 5.818548 2-trans-Hydroxycyclohexyl glyburide_RT2 HMDB:HMDB60936 C 23H 28ClN 3O 6S 509.1 9.69 0 Gliclazide_RT2 7.609111 7.368616 7.900273 8.055423 6.886354 7.641465 8.150517 7.955311 8.188515 6.365959 6.144798 Gliclazide_RT2 CASNO:21187-98-4 C 15H 21N 3O 3S 323.1 10.49 0 1alpha,25-dihydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 1alpha,25-dihydroxy-16,17,23,23,24,24-hexadehydrocholecalciferol_RT2 7.317986 8.998555 7.771253 8.341437 8.39078 8.714401 1alpha,25-dihydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 1alpha,25-dihydroxy-16,17,23,23,24,24-hexadehydrocholecalciferol_RT2 INCHIKEY:JKFZMIQMKFWJAY-RQJQXFIZSA-N C 27H 38O 3 410.3 1.42 0.26 Phosphonic acid, (2-chloroethyl)-_RT10 7.67173 Phosphonic acid, (2-chloroethyl)-_RT10 CASNO:16672-87-0 C 2H 6ClO 3P 144 22.37 0.34 Trimethylsilyl temazepam_RT7 5.956747 5.772869 6.875571 6.431935 9.09523 5.650942 6.827775 6.166702 6.623945 Trimethylsilyl temazepam_RT7 CASNO:35147-95-6 C 19H 21ClN 2O 2Si 372.1 9.28 0.15 (22R)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydro-24a,24b-dihomovitamin D3 / (22R)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydro-24a,24b-dihomocholecalciferol 6.544045 5.095867 5.639891 6.047524 6.621194 7.017555 7.285708 6.780677 6.360084 7.322122 (22R)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydro-24a,24b-dihomovitamin D3 / (22R)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydro-24a,24b-dihomocholecalciferol INCHIKEY:BXFICNZRUGMDBE-KWNKPGOASA-N C 31H 48O 4 484.4 1.45 0.57 Cotinine methonium ion_RT6 7.220607 7.803938 7.380372 7.97434 Cotinine methonium ion_RT6 HMDB:HMDB01365 C 11H 15N 2O 191.1 9.1 0.2 Alkhanin_RT3 8.421451 Alkhanin_RT3 HMDB:HMDB36202 C 15H 20O 4 264.1 3.41 0.34 TG 60:7 6.818362 TG 60:7 INCHIKEY:XNQGJEAIFZYABE-UGXOWINONA-N C 55H 76O 6 832.6 0.79 0.34 Ephedrannin A_RT1 7.248226 6.94503 7.018569 6.665412 6.055813 6.640131 6.351381 6.006224 5.624565 6.855916 5.83799 6.945169 Ephedrannin A_RT1 HMDB:HMDB37654 C 30H 20O 11 556.1 1.42 0 mirtazapine_RT3 9.455456 9.488149 9.570556 8.91062 9.202062 9.81181 9.474141 9.608404 9.571447 9.628037 9.671072 9.560459 9.655336 9.764606 9.769342 9.594663 9.357494 9.673092 9.911078 9.594914 9.763416 mirtazapine_RT3 INCHIKEY:RONZAEMNMFQXRA-INIZCTEOSA-N C 17H 19N 3 265.2 13.85 0.05 1alpha-fluoro-25-hydrovitamin D3 / 1alpha-fluoro-25-hydrocholecalciferol 6.487789 6.457585 6.48697 6.879499 5.873828 6.8135 6.879713 6.474262 6.976144 7.58367 6.572147 6.526777 5.549894 5.940221 6.639167 6.099272 6.804842 6.594958 6.564007 6.766906 7.095478 5.900377 6.681641 1alpha-fluoro-25-hydrovitamin D3 / 1alpha-fluoro-25-hydrocholecalciferol INCHIKEY:IIFRAZKORDLBOY-NKMMMXOESA-N C 27H 43FO 2 418.3 1.45 0.11 Neoacrimarine E_RT1 7.809758 7.200842 7.090027 6.95661 7.799436 8.233496 6.768738 7.08636 7.357986 7.456328 7.915509 7.687836 Neoacrimarine E_RT1 HMDB:HMDB40767 C 35H 35NO 9 613.2 7.2 0 Histidinal_RT10 8.130151 Histidinal_RT10 HMDB:HMDB12234 C 6H 9N 3O 139.1 13.76 0.34 trans-o-Coumaric acid 2-glucoside_RT1 8.53208 trans-o-Coumaric acid 2-glucoside_RT1 HMDB:HMDB33581 C 15H 18O 8 326.1 6.39 0.34 Delphinidin 3-sambubioside_RT2 7.145225 7.242598 6.821215 6.705493 6.389494 5.895969 Delphinidin 3-sambubioside_RT2 HMDB:HMDB38003 C 26H 29O 16 597.1 9.91 0 .beta.-Estradiol 3-sulfate 6.8191 5.388176 7.584345 7.584697 6.916597 5.564628 6.176357 6.896737 6.568355 5.880559 6.364959 .beta.-Estradiol 3-sulfate CASNO:481-96-9 C 18H 24O 5S 352.1 8.63 0 Prenyl apiosyl-(1->6)-glucoside_RT4 8.662565 7.150473 Prenyl apiosyl-(1->6)-glucoside_RT4 HMDB:HMDB31956 C 16H 28O 10 380.2 9.67 0.36 L-Histidinol 7.963265 7.258463 5.536284 6.847377 7.215831 6.527102 7.578525 6.921263 5.854663 6.825216 6.840187 6.374516 5.612771 L-Histidinol CASNO:4836-52-6 C 6H 11N 3O 141.1 22.1 0.43 (-)-1-Methylpropyl 1-propenyl disulfide_RT23 8.633596 (-)-1-Methylpropyl 1-propenyl disulfide_RT23 HMDB:HMDB34426 C 7H 14S 2 162.1 24.94 0.34 Oenin_RT2 6.803402 7.863791 6.77938 7.682024 Oenin_RT2 INCHIKEY:PXUQTDZNOHRWLI-WWQUNHJESA-O C 23H 25O 12 493.1 7.51 0.76 Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate 8.028134 7.905574 7.799355 7.836256 7.761372 8.043997 7.859448 7.903495 8.004068 7.991302 8.162465 7.674163 7.645983 7.898804 7.797765 7.926172 8.19022 7.919938 7.937198 7.703234 7.863709 7.932651 7.701038 7.724483 Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate HMDB:HMDB38058 C 37H 70O 6 610.5 1.34 0.7 Villinol_RT3 9.095354 8.83541 9.033973 9.235647 8.979852 9.154234 8.45358 8.095401 8.294075 8.075342 7.829298 8.369709 8.588526 9.149298 8.811212 8.767048 8.842077 8.944185 8.031459 7.930443 8.456697 8.205432 7.824702 7.950013 Villinol_RT3 INCHIKEY:GMVHFTVCPPCMGW-UHFFFAOYSA-N C 24H 22O 8 438.1 10.46 0 Trp-Ala-Arg_RT2 7.031157 7.481966 Trp-Ala-Arg_RT2 INCHIKEY:QAXCHNZDPLSFPC-UHFFFAOYSA-N C 20H 29N 7O 4 431.2 2.82 0.03 7-Chloroemodin_RT2 8.847494 7.825446 7.821146 7-Chloroemodin_RT2 INCHIKEY:AVSZOSVPTLSHOV-UHFFFAOYSA-N C 15H 9ClO 5 304 10.55 0.41 Gemichalcone B_RT5 7.818605 8.166363 8.295656 8.11774 7.606018 7.381006 7.489577 7.793893 7.653523 Gemichalcone B_RT5 INCHIKEY:YKTQNXNBVRMYNF-VFZUQKNSSA-N C 29H 26O 7 486.2 10.65 0.31 Diadenosine diphosphate_RT2 8.48769 Diadenosine diphosphate_RT2 HMDB:HMDB01312 C 20H 26N 10O 13P 2 676.1 12.89 0.34 1H-Tetrazole, 5-phenyl-_RT8 9.446142 9.446288 8.900841 8.980475 9.061721 9.250686 9.313908 9.341806 9.114112 8.998079 8.914957 8.900369 1H-Tetrazole, 5-phenyl-_RT8 CASNO:18039-42-4 C 7H 6N 4 146.1 25.01 0.94 Tyrosol 4-sulfate_RT4 8.135576 Tyrosol 4-sulfate_RT4 HMDB:HMDB41785 C 8H 10O 5S 218 16.92 0.34 NCGC00380261-01!7-hydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one_RT2 7.761621 7.626964 7.824443 7.734939 NCGC00380261-01!7-hydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one_RT2 INCHIKEY:MMPBHSBVPREJQC-GCJOFGIHSA-N C 15H 16O 9 340.1 10.12 0.22 MLS001332559-01!Mefloquine hydrochloride51773-92-3_RT4 5.907452 5.797919 6.036403 6.847241 6.07796 8.180753 6.07982 5.821692 5.055298 5.399233 7.574713 6.617427 5.976381 MLS001332559-01!Mefloquine hydrochloride51773-92-3_RT4 INCHIKEY:WESWYMRNZNDGBX-YLCXCWDSSA-N C 17H 17ClF 6N 2O 414.1 11.33 0.08 MLS001076118-01!TIAPRIDE HYDROCHLORIDE_RT2 6.157495 5.876493 4.995469 8.58674 8.681918 8.570371 7.489653 7.681407 7.446757 8.305221 7.226307 7.329489 7.041246 7.5759 6.674988 7.266142 7.02378 7.308224 9.011772 8.853411 MLS001076118-01!TIAPRIDE HYDROCHLORIDE_RT2 INCHIKEY:OTFDPNXIVHBTKW-UHFFFAOYSA-N C 15H 25ClN 2O 4S 364.1 9.56 0 2-O-Methylcytosine_RT10 8.519279 7.856255 7.949729 8.099008 8.154686 7.961319 8.230273 8.026933 8.055959 7.999854 7.592927 2-O-Methylcytosine_RT10 HMDB:HMDB04339 C 5H 7N 3O 125.1 23.74 0.16 N-Acetylhistidine_RT2 8.874828 8.532841 8.736847 9.051857 7.983062 8.538054 8.285695 8.140083 8.203397 7.574627 7.753968 8.849652 9.09413 8.848324 7.709901 8.006189 8.611094 8.283689 8.399916 8.28342 7.355622 N-Acetylhistidine_RT2 HMDB:HMDB32055 C 8H 11N 3O 3 197.1 10.28 0 Cyanidin 3-O-glucoside_RT2 8.447544 8.399578 8.790204 8.212272 Cyanidin 3-O-glucoside_RT2 INCHIKEY:YTMNONATNXDQJF-UBNZBFALSA-N C 21H 21ClO 11 484.1 9.39 0 2-Phenylethyl benzoate_RT4 8.715765 8.329632 8.657907 8.359652 8.717325 8.493081 8.275158 2-Phenylethyl benzoate_RT4 HMDB:HMDB33946 C 15H 14O 2 226.1 4.58 0.73 Acetamide, N-(2-chloroethyl)-_RT4 8.579242 8.55526 8.392813 8.375163 8.60703 7.947635 8.173433 8.416314 8.237201 8.410127 8.648285 8.452936 8.233404 8.524284 8.380711 8.324933 8.470255 8.348644 Acetamide, N-(2-chloroethyl)-_RT4 CASNO:7355-58-0 C 4H 8ClNO 121 3.24 0.93 2-Furanylmethyl propanoate_RT1 7.348881 6.374461 7.211112 6.306506 7.753225 7.120622 7.765732 7.636524 6.4948 7.436774 7.437208 7.219651 7.149701 7.588523 7.508936 7.642344 7.603674 7.755626 6.645822 6.51216 6.923375 2-Furanylmethyl propanoate_RT1 HMDB:HMDB37728 C 8H 10O 3 154.1 1.57 0.02 N,N'-Bis(gamma-glutamyl)cystine_RT2 7.942162 7.778452 8.015095 7.328157 7.531849 7.633395 7.249729 N,N'-Bis(gamma-glutamyl)cystine_RT2 HMDB:HMDB38458 C 16H 26N 4O 10S 2 498.1 8.53 0 Tetradecylbenzenesulfonic acid 6.486168 7.189324 Tetradecylbenzenesulfonic acid CASNO:30776-59-1 C 20H 34O 3S 354.2 1.08 0.38 Histidinal_RT13 7.963059 7.614011 8.174127 7.971747 7.219327 7.235373 Histidinal_RT13 HMDB:HMDB12234 C 6H 9N 3O 139.1 23.39 0.02 D-GLUCOSAMINE 6-PHOSPHATE_RT2 6.936058 7.265174 6.616163 6.543426 6.790993 6.266743 6.988387 7.478717 7.434956 D-GLUCOSAMINE 6-PHOSPHATE_RT2 INCHIKEY:XHMJOUIAFHJHBW-UHFFFAOYSA-N C 6H 14NO 8P 259 10.37 0 Garciduol A_RT2 8.641996 7.182092 8.401036 7.491051 7.850986 7.992127 7.367991 Garciduol A_RT2 HMDB:HMDB41380 C 27H 18O 9 486.1 8.97 0.24 Deoxyrubroskyrin_RT2 5.829679 6.310672 5.755864 5.370447 7.262289 6.108641 7.346143 6.559668 6.362147 5.532821 5.058422 6.031422 5.72888 6.826787 Deoxyrubroskyrin_RT2 HMDB:HMDB30866 C 30H 22O 11 558.1 11.11 0.01 Sapropterin_RT3 7.659924 7.6151 8.043621 8.45044 7.886152 8.17479 8.098285 7.77469 Sapropterin_RT3 HMDB:HMDB00787 C 9H 15N 5O 3 241.1 10.59 0.64 Cysteineglutathione disulfide_RT1 7.811625 8.683166 8.300132 8.27749 7.991475 8.117789 7.943768 8.008573 9.534231 7.886629 8.332792 8.299338 8.204422 Cysteineglutathione disulfide_RT1 HMDB:HMDB00656 C 13H 22N 4O 8S 2 426.1 1.43 0.19 Thionine_RT3 7.052974 6.621971 6.557872 6.380707 6.966668 5.638916 5.512887 6.0982 Thionine_RT3 CASNO:78338-22-4 C 12H 10N 3S 228.1 9.31 0 10-Chloro-1-decanol 5.312722 5.677979 6.572813 6.848976 7.357766 7.048965 6.805552 6.860499 7.235135 7.199265 6.723979 7.319211 7.405951 7.533031 6.630774 7.233209 7.528945 5.814486 6.633122 7.062687 7.571335 6.725963 10-Chloro-1-decanol CASNO:51309-10-5 C 10H 21ClO 192.1 14.77 0.01 7-Diethylamino-3-(4-methoxyphenyl)coumarin_RT2 5.942962 7.205887 7.285561 7.045259 7.44093 7.734613 7.212387 7-Diethylamino-3-(4-methoxyphenyl)coumarin_RT2 CASNO:720673-73-4 C 20H 21NO 3 323.2 7.35 0 Quercetin 3-(6''-malonylneohesperidoside)_RT2 5.810132 7.078551 7.638929 7.012444 7.209156 7.64994 7.188908 7.022101 Quercetin 3-(6''-malonylneohesperidoside)_RT2 INCHIKEY:NTHFGJOIFSTXSI-AUAANTDBSA-N C 30H 32O 19 696.2 10.72 0.01 Calcium Gluceptate_RT2 7.319929 Calcium Gluceptate_RT2 HMDB:HMDB14471 C 14H 26CaO 16 490.1 10.23 0.34 Ustiloxin A 8.495192 8.589905 7.535797 8.27704 8.420528 8.227201 5.505004 7.372068 6.594846 5.899948 5.874022 6.70392 5.799047 5.599177 6.006822 5.836039 5.894012 Ustiloxin A HMDB:HMDB39640 C 28H 43N 5O 12S 673.3 9.02 0 PC 36:5 7.839705 7.743712 7.687172 7.837146 8.135453 7.922696 7.500677 8.493672 8.219235 8.169862 8.197407 8.072272 PC 36:5 INCHIKEY:HZGAVPNEGHQJID-QXXTUKRFNA-N C 44H 78NO 8P 779.5 1.44 0.03 Trimethadione_RT5 8.719543 8.418589 8.348516 8.725148 7.97207 7.578347 8.051366 8.340261 8.449203 8.225547 7.254629 8.089836 7.914207 Trimethadione_RT5 HMDB:HMDB14491 C 6H 9NO 3 143.1 9.79 0.27 Furcelleran_RT7 7.604208 7.56689 7.47789 7.929708 7.664355 8.061502 7.806152 8.10137 7.396722 8.987158 Furcelleran_RT7 HMDB:HMDB37510 C 31H 27NO 4 477.2 8.87 0.67 3',4'-Dihydroxy-7-methoxyflavan 5.87461 5.731901 6.907998 5.585241 7.07722 6.593496 6.642253 6.789487 6.092417 7.719398 7.486411 7.810078 7.659767 6.672769 5.647401 7.14781 6.51312 6.845355 6.701795 3',4'-Dihydroxy-7-methoxyflavan INCHIKEY:RFPAIRSYRWTZLD-HNNXBMFYSA-N C 16H 16O 4 272.1 9.77 0.02