Metabolite_name RefMet_name Mouse faeces-15V Mouse faeces-30V Mouse faeces-45V Mouse liver tissue-15V Mouse liver tissue-30V Mouse liver tissue-45V Factors - Source:Mouse feces | MS2 CE:15V Source:Mouse feces | MS2 CE:30V Source:Mouse feces | MS2 CE:45V Source:Mouse liver | MS2 CE:15V Source:Mouse liver | MS2 CE:30V Source:Mouse liver | MS2 CE:45V 10-HYDROXYDECANOATE 10-Hydroxydecanoic acid 13668 11219 10171 2176 1228 1783 12(13)-EpOME-[d4] 77788 73835 71410 165 19 653 13-OxoODE 13-Oxo-ODE 400368 339549 280163 4281 4609 4536 1_4-Chrysenequinone 1,4-Chrysenequinone 2060 2661 2070 1743 22263 16351 1-(4-Methoxyphenyl)-1-pentene-3-one 4788 1260 980 452 78 193 1_5-Naphthalenediamine 1,5-Naphthalenediamine 21483 17005 17552 230414 205309 192822 1_6-ANHYDRO-B-GLUCOSE Glucosan 9522 9247 9260 140776 120677 129013 17beta-Trenbolone 17beta-Trenbolone 840039 1275764 259382 426 681 762 1_7-Dimethyluric acid 1,7-Dimethyluric acid 964 1024 761 17 324 120 17-Methyltestosterone 17-Methyltestosterone 22910 23324 16545 334515 307816 297476 18:1(2S-OH) Ceramide 307929 253358 298191 86420 96705 92070 1-Dodecyl-2-pyrrolidinone 13 81 9 299 3776 97 1-heptadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine LPC 17:0/0:0 68416 86823 108933 812264 605832 659212 1H-indole-3-carboxylic acid Indole-3-carboxylic acid 453 3453 5718 1727 2139 1884 1-Lauroyl-2-hydroxy-sn-glycero-3-phosphocholine 1033 1538 2168 54 93 86 1-METHYLNICOTINAMIDE 1-Methyl nicotinamide 72450 69008 62794 3748 1825 3789 1-Methylxanthine 1-Methylxanthine 1188 2412 2958 1061 475 1-OLEOYL-RAC-GLYCEROL MG 18:1 31887 22099 18344 2257 2010 2956 1-palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine LPE 16:0/0:0 743437 584033 547698 425251 338169 369317 1-pentadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine 136400 37532 45605 1365 678 1338 1-Stearoyl-sn-glycero-3-phosphocholine LPC 18:0/0:0 2264 1630 1355 2982 2804 2780 2^_2^-Difluoro-2^-deoxyuridine 1930 1340 1580 581 688 644 2_2^-(Tetradecylimino)diethanol 1422 748 584 710 211 812 [2_3-di(heptadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate 2669 35250 9079 3783616 3176551 3303374 2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol 1148 542 907 88 245 31 2_4_6-Trimethylpyridine 2,4,6-Trimethylpyridine 4333 5672 4660 2398 678 414 2-((4R)-4-((3R_5R_6S_7R_9S_10R_13R_14S_17R)-3_6_7-trihydroxy-10_13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid 365071 278553 293247 1287405 1113156 1130837 2-((4R)-4-((3R_5S_7R_9S_10S_13R_14R_17R)-3_7_14-trihydroxy-10_13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid 14118 10592 8337 807643 656509 743968 2-((4R)-4-((3R_5S_9S_10S_13R_14S_17R)-3-hydroxy-10_13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid 198051 159733 168765 702992 600577 605754 2-((4R)-4-((5R_7R_8R_9S_10S_12S_13R_17R)-7_12-dihydroxy-10_13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid 108660 78615 92172 955841 838922 867314 2_6-di-tert-Butylphenol 2,6-Ditert-butylphenol 17141 13677 18623 4213 3360 3934 2_6-Xylidine 2,6-Dimethylaniline 5888 3007 1729 4131 2391 1852 2_8-Quinolinediol Quinoline-2,8-diol 5315532 4036717 4539674 2613 2878 2479 2_8-Quinolinediol; AIF; CE10; CorrDec 2150 3088 2034 230 504 478 2-acetoxy-4-pentadecylbenzoic acid 2-Acetoxy-4-pentadecyl-benzoic acid 932 2161 304 294 58 100 2-Acetylpyrazine 2-Acetylpyrazine 329660 297712 293042 5893 3473 3723 2-Aminoacetophenone 2-Aminoacetophenone 3102 10628 13036 109690 91250 98478 2-Aminobenzoic acid 2-Aminobenzoic acid 620 1798 765 8990 7878 7788 2-Aminocaprylic acid; LC-tDDA; CE20 72 583 14 249 3 2-Aminoethanethiol Cysteamine 802 670 780 2077 2387 314 2-Benzoxazolinone 2-Benzoxazolol 2341 602 1440 637 139 171 2-Deoxyadenosine; LC-tDDA; CE10 Deoxyadenosine 80617 78382 94169 730 306 34 2-ETHYL-3-HYDROXY-4H-PYRAN-4-ONE 2-Ethyl-3-hydroxy-4H-pyran-4-one 169 382 102 27 835 48 2-Hydroxybenzonitrile 2-Hydroxybenzonitrile 2498 2893 2511 77772 72120 74315 2-Hydroxychalcone 2-Hydroxychalcone 71723 57302 53559 53 77 61 2-HYDROXYPYRIDINE 2-Hydroxypyridine 7821 10260 6932 17257 22607 14395 2-Hydroxyquinoline 2-Hydroxyquinoline 163102 126230 125332 2266 2446 2611 2-methoxy-4-pentadecylbenzoic acid 2-Methoxy-4-pentadecyl-benzoic acid 18952 17113 15655 248 439 59 2-Methylindole 2-Methylindole 3032 1844 2331 1300 11403 7567 2-Methylpyrrolidine 2-Methyl pyrrolidine 8295 6454 7474 4267 3539 4389 2-Naphthalenol 2-Naphthol 269 357 191 126 599 331 2-Naphthylamine 2-Aminonaphthalene 2342 1809 1645 1518 17472 12041 2-Oxindole; LC-tDDA; CE10 Indolin-2-one 1645 1570 1061 458 338 347 2-Oxindole; LC-tDDA; CE20 Indolin-2-one 106395 87457 84374 427 6403 6672 2-Oxindole; LC-tDDA; CE40 Indolin-2-one 16843 87056 84248 6831 6403 6722 (2-oxo-2_3-dihydro-1H-indol-3-yl)acetic acid 2-Oxindole-3-acetate 1622552 1240119 1227053 946 304 463 2-PHENYLACETAMIDE 2-Phenylacetamide 868 808 1908 643 2126 708 2-Phenylglycine [M+H-NH2]+; AIF; CE0; MS2Dec 2-Phenylglycine 826 146 112 167 401 103 2-Phenylglycine [M+H-NH2]+; AIF; CE10; MS2Dec 2-Phenylglycine 742 126 24 489 174 882 2-Piperidone 2-Piperidinone 80368 64451 71703 2192 4240 3534 2-Pyrrolidinone; AIF; CE10; CorrDec 2-Pyrrolidinone 36979 24458 25653 3826 4201 8427 2-QUINOLINECARBOXYLIC ACID Quinaldic acid 644784 514122 516625 819 330 412 2-((R)-4-((3R_5S_7S_8R_9S_10S_13R_14S_17R)-3_7-dihydroxy-10_13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid 33645 24876 26417 82036 64212 68564 (2S_3S_4S_5R_6R)-6-(((3R_5R_7R_8R_9S_10S_12S_13R_14S_17R)-17-((R)-4-carboxybutan-2-yl)-7_12-dihydroxy-10_13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-3_4_5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid 242 2452 1821 (2S_3S_4S_5R_6R)-6-(((3R_5R_8R_9S_10S_12S_13R_14S_17R)-17-((R)-4-carboxybutan-2-yl)-12-hydroxy-10_13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-3_4_5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid 1639 702 742 624 188 263 (2S_3S_4S_5R_6R)-6-[[(3S_4S_6aR_6bS_8aR_9R_12aS_14bR)-9-hydroxy-4-(hydroxymethyl)-4_6a_6b_8a_11_11_14b-heptamethyl-1_2_3_4a_5_6_7_8_9_10_12_12a_14_14a-tetradecahydropicen-3-yl]oxy]-5-[(2S_3R_4S_5R_6R)-4_5-dihydroxy-6-(hydroxymethyl)-3-[(2S_3R_4R_5R_6S)-3_4_5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3_4-dihydroxyoxane-2-carboxylic acid 316818 246273 289086 309 484 576 (2S_3S_4S_5R_6S)-3_4_5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid 1174 2 71 58 10 86 3_4-Dihydroxy-L-phenylalanine DOPA 69425 69532 68688 48 602 615 3-[4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid 478777 383495 429623 237 54 506 3-Aminophenol; LC-tDDA; CE10 438 1269 704 277 338 1431 3^-Dephosphocoenzyme A 3'-Dephospho-CoA 382 670 340 144165 25155 28969 3-Formylindole 1H-Indole-3-carboxaldehyde 5672 6009 7428 450115 81321 391129 3?-Hydroxy-12 Ketolithocholic Acid 588969 1229900 1123142 1674 1681 1681 3-HYDROXY-2-METHYL-4-PYRONE Maltol 12996 8799 7485 2549 7184 7448 3?-Hydroxy-7 Ketolithocholic Acid 3894002 3397260 3293550 88337 87069 74811 3-HYDROXYBENZOIC ACID 3-Hydroxybenzoic acid 12101 11912 11727 1550 1054 731 3-Indoleacrylic acid [M+H-H2O]+; AIF: CE0; MS2Dec Indoleacrylic acid 595 243 202 589 755 769 3-Ketocholanic Acid Dehydrolithocholic acid 100391 84823 98788 12856 8215 8660 3-METHYL-2-OXOBUTANOIC ACID Ketoisovaleric acid 675 817 654 34453 4448 4441 3-METHYLHISTAMINE 3-Methylhistamine 8369 8221 6996 1081 1383 1582 3-Methylhistidine 3-Methylhistidine 14055 10670 14299 10898 12989 20852 (3R_5R_7R_8S_9S_10S_12S_13R_14S_17R)-17-((R)-7-hydroxy-6-(hydroxymethyl)heptan-2-yl)-10_13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3_7_12-triol 151087 118938 122389 322887 263618 285127 (3S_8S_9S_10R_13R_14S_17R)-17-((2R)-7-hydroxy-6-methylheptan-2-yl)-10_13-dimethyl-2_3_4_7_8_9_10_11_12_13_14_15_16_17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol 14195 10092 11671 95746 66883 76980 4-(2_5-Diethoxy-4-nitrophenyl)morpholine 7428 5866 5672 417 44 42 4-(3-hydroxybutyl)-3_5_5-trimethylcyclohex-3-en-1-ol 36820 37587 34942 36 44 66 4_4^-Sulfonyldiphenol 4,4'-Sulfonyldiphenol 8 5 81 1 4_6-Di-tert-butyl-m-cresol 8658 5821 7910 3855 3296 3431 4-Acetamidobutyric acid 4-Acetamidobutanoic acid 5532 4776 1240 798 913 1047 4-ACETAMIDOPHENOL Acetaminophen 6228 3694 5512 135 354 1547 4-AMINOBENZOIC ACID p-Aminobenzoic acid 44410 36114 34420 10090 9587 9234 4-AMINOBUTANOIC ACID gamma-Aminobutyric acid 14643 13501 13191 52418 66378 66076 4-Aminohippuric acid; AIF; CE0; MS2Dec 4-Aminohippuric acid 493 1016 635 65 619 155 4-Androstene-3_17-dione Androstenedione 4580 4327 4282 725 234 523 4-Cholesten-3-one Cholestenone 1238520 884091 1043584 4457 4948 5002 4-(Dimethylamino)phenylthiocyanate 9452 5486 5450 8901 7864 8604 4-GUANIDINOBUTANOATE 4-Guanidinobutanoic acid 6486 1566 1519 32481 8822 8132 4-Hexyloxyaniline 11952 8874 8514 36 292 259 4-Hexylresorcinol 4-Hexylresorcinol 937 944 984 2125 1033 584 4-Hydroxy-6-methyl-2-pyrone 7871 10034 6614 2624 2136 7804 4-hydroxybenzaldehyde 4-Hydroxybenzaldehyde 96 53 645 264 4-Hydroxybenzoylcholine 23321 26885 30190 23129 19471 20768 4-Hydroxyhippuric acid 4-Hydroxyhippuric acid 495 268 198 84 9 76 4-HYDROXYPHENYL ACETIC ACID 4-Hydroxyphenylacetic acid 12302 10358 9683 403 171 300 4-Hydroxyquinoline 4-Hydroxyquinoline 5893 919 3484 436 7636 7367 4-Methoxyaniline p-Anisidine 2759 2915 7177 2138 1096 839 4-Methyl-5-thiazoleethanol 5-(2-Hydroxyethyl)-4-methylthiazole 1894 3148 5130 1894 1841 1533 4-Methylcoumarin 4-Methylcoumarin 257 583 741 188 386 250 4-Methylpyrimidine 4-Methylpyrimidine 44075 40824 38826 4928 6688 6629 4-Nonylphenol 14065 14967 17224 10958 7370 7357 4-OHE2-1-N7Gua 48320 46552 48470 1212 531 524 4-Pyridoxic acid 4-Pyridoxic acid 111830 97913 93310 60783 55303 58633 4-Quinolinecarboxylic acid 4-Quinolinecarboxylic acid 14421 9172 8452 1616 1726 796 (4R)-3-methylidene-4-[(E)-3-methyl-4-(4-methyl-5-oxooxolan-2-yl)but-2-enyl]oxolan-2-one 2225 491 386 27 125 9 (4R)-4-((1R_3S_5S_7R_9S_10S_13R_14S_17R)-1_3_7-trihydroxy-10_13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 2000969 1871779 1875168 102013 100000 96862 (4R)-4-((3R_5R_6S_7R_9S_10R_12S_13R_14S_17R)-3_6_7_12-tetrahydroxy-10_13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 1443695 1168711 1187850 414737 382085 381874 (4R)-4-((3R_5R_6S_7R_9S_10R_12S_13R_17R)-3_6_7_12-tetrahydroxy-10_13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 319130 252852 280885 2477 2112 628 (4R)-4-((3R_5R_6S_7R_9S_10R_13R_14S_17R)-3_6_7-trihydroxy-10_13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 5577006 5250905 5122796 2707962 2702514 2698779 (4R)-4-((3R_5R_6S_7S_9S_10R_13R_17R)-3_6_7-trihydroxy-10_13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 567871 454261 423869 287 155 340 (4R)-4-((3R_5S_7S_8R_9S_10S_12R_13R_17R)-3_7_12-trihydroxy-10_13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 32347 37424 39442 62429 51016 75497 (4R)-4-((3R_5S_7S_9S_10S_12S_13R_14S_17R)-3_7_12-trihydroxy-10_13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 56438 50149 57001 558 1861 1438 (4R)-4-((3S_5R_9S_10S_13R_14S_17R)-3-hydroxy-10_13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 3924978 3475548 3547088 2217 1770 2132 (4R)-4-((5S_7R_9S_10S_13R_14S_17R)-7-hydroxy-10_13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 2278894 1886664 2019018 2457 1188 2129 (4S_4aR_8aS)-4-[(3R)-3-hydroxy-3-methylpent-4-enyl]-3_4a_8_8-tetramethyl-5_6_7_8a-tetrahydro-4H-naphthalen-1-one 59395 54653 57086 84817 92423 49614 (4S_5Z_6S)-4-(2-methoxy-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-carboxylic acid Scoparone 2454 597 531 979 648 287 5_6-Benzoflavone 5,6-Benzoflavone 258 555 377 385 230 575 5-AMINOLEVULINIC ACID 5-Amino-levulinic acid 41507 35735 33387 413 911 88 5-Aminovaleric acid betaine N,N,N-trimethyl-5-aminovalerate 1603042 1597288 1584659 192856 162319 163547 5?-CHOLANIC ACID-3?_ 6?_7?-TRIOL 249247 209018 229297 13271 13603 15185 5?-CHOLANIC ACID-3?-OL-6_7-DIONE 96391 86730 77126 233 159 800 5-Cholesten-3-beta-7-alpha-diol 7alpha-Hydroxy-cholesterol 105758 56222 59525 98787 135498 189061 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S_3R_4S_5S_6R)-3_4_5-trihydroxy-6-[[(2R_3R_4R_5R_6S)-3_4_5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2_3-dihydrochromen-4-one 4342 4127 5445 5793 8383 7935 5-hydroxyculmorin 5-Hydroxyculmorin 1014 595 817 436 524 412 5-HYDROXYINDOLE 5-Hydroxyindole 2193 2140 1273 738 422 808 5-Hydroxyindole-3-acetic acid 5-Hydroxyindoleacetic acid 15424 13292 13801 12973 12740 11914 5-Hydroxyindoleacetic acid 5-Hydroxyindoleacetic acid 3278 3071 3068 12739 1542 1337 5-methoxyindole-3-carbaldehyde 3007 1201 1778 182 832 800 5-Methylcytosine 5-Methylcytosine 35000 39281 32679 9732 12972 19126 5-OHMe-Ur 11776 10129 12474 24590 24812 15380 5-OXO-D-PROLINE 5-Oxo-D-proline 1338 555 642 4411 2350 3051 5-S-Methylthioadenosine; LC-tDDA; CE30 1813 1499 1858 15255 1459 1586 5-VALEROLACTONE 5-Valerolactone 319349 279601 299112 2321 4884 4088 6-Acetyl-1_1_2_4_4_7-hexamethyltetralin 18249 13657 14421 61203 52184 56087 6-beta-Hydroxycortisol 6beta-Hydroxycortisol 7861 5191 3408 268 357 36 [6]-Gingerol Gingerol 615 715 422 699 547 349 6-methoxyquinoline 6-Methoxyquinoline 33395 21105 29529 20041 19357 18660 6-Methylflavonol 63012 52746 54491 162 99 6-Quinolinol 11927 10092 7530 6227 7825 6200 (6R)-2-(hydroxymethyl)-6-((3R_5R_7R_8R_9S_10S_12S_13R_14S_17R)-3_7_12-trihydroxy-10_13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptyl hydrogen sulfate 176487 161091 163116 405325 342916 364543 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-hydroxy-3-methoxyphenyl)chromen-4-one 37323 24317 22923 148 41 84 7_8-dimethylalloxazine (lumichrome) Lumichrome 312344 266089 247998 32594 32449 32781 7-Diethylamino-4-methylcoumarin 7-Diethylamino-4-methylcoumarin 19701 11443 10800 4 269 7-Hydroxymitragynine 7-Hydroxymitragynine 591398 503160 519560 67 11 39 7-Methylguanine; LC-tDDA; CE20 7-Methylguanine 14217 13470 33931 18424 17710 17632 7-Oxocholesterol 7-Oxo-cholesterol 58505 53591 51175 6424 5240 4783 8-[3-oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid 127338 98096 108238 1313 964 974 8-Hydroxyquinoline Quinolin-8-ol 96565 74898 76846 569 821 143 (8S_9S_10R_11S_13S_14S_17R)-11_17-dihydroxy-17-(2-hydroxyacetyl)-10_13-dimethyl-2_6_7_8_9_11_12_14_15_16-decahydro-1H-cyclopenta[a]phenanthren-3-one 5496 23329 21722 197 154 1311 9(10)-EpOME-[d4] 48618 38073 59698 1847 845 1465 9-HODE 9-HODE 70134 63557 65314 545 960 733 9-HOTrE 9-HOTrE 54083 44318 44406 645 645 727 Acacetin Acacetin 19635 14542 19209 164 102 135 Acenapthylene 4107 1325 699 500 447 431 Acetaminophen Acetaminophen 5737 4888 16953 5846 4107 3997 Acetaminophen glucuronide p-Acetamidophenylglucuronide 704 565 1394 213 643 898 Acetylcarnitine CAR 2:0 69342 67804 70053 27192 25686 28233 Acetyl tributyl citrate Retinoic acid 198953 196171 192936 158338 133490 139449 Adenine Adenine 553338 518547 526770 4382 3846 1791 Adenosine Adenosine 237880 225206 234714 24965 21235 13501 Adenosine 5^-monophosphate AMP 5009 6146 6859 100781 59332 76831 Adenosine_Diphosphate ADP 521 702 225 1395 4448 1979 Adenosine monophosphate (AMP) AMP 1096 1378 1593 37802 444030 422069 Adipoyl-carnitine; LC-tDDA; CE10 CAR DC5:0 3478 2262 945 157 157 146 Adipoyl-carnitine; LC-tDDA; CE20 CAR DC5:0 8672 9119 10099 47714 621843 634336 Adipoyl-carnitine; LC-tDDA; CE40 CAR DC5:0 2948 2426 5597 14323 6984 7989 Albuterol Albuterol 418 438 502 120 144 156 Alliin; LC-tDDA; CE20 Alliin 3427 2104 1958 1260 62 ALPHA-D-GLUCOSE 1-PHOSPHATE Glucose 1-phosphate 343 1248 360 108383 86330 102279 alpha-Glutamyl-Tyrosine Glu-Tyr 23846 21624 16821 18926 17559 17193 alpha-Hederin alpha-Hederin 32 16 88 2 4 alpha-Linolenoyl Ethanolamide alpha-Linolenoyl-EA 94975 77176 83198 1833 3019 3030 alpha-TOCHOPHERYL ACETATE 1461446 1565132 1631636 644 1210 3874 AM580 41303 39023 41706 565 486 666 Anabasamine Anabasamine 31063 9336 7273 1525 592 256 ANDROSTERONE Androsterone 1956 1248 513 256 271 60 Aniline Aniline 377 1298 2305 2949 38457 38294 Aniline; AIF; CE30; CorrDec Aniline 1222 1538 2359 43460 39098 39480 ANTHRANILATE 2-Aminobenzoic acid 195 910 402 1694 5550 1144 Arachidonoyl-carnitine; LC-tDDA; CE30 CAR 20:4 53754 40737 41186 385890 258135 303422 Arachidonoyl Ethanolamide Arachidonoyl-EA 187336 143958 161819 31549 32952 33464 Aspartate Aspartic acid 8953 7420 7386 30404 35076 31721 ASP-PHE Asp-Phe 6881 4362 4319 872 1120 1208 Atenolol Atenolol 3331 3408 5520 15 177 415 Atenolol acid 6258 2972 6472 171 62 64 Atractylenolide III 1428 1279 629 153 278 97 Atrazine-desethyl 6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine 822 2004 1163 8356 5115 5882 Azacyclotridecan-2-one 7677 10667 9307 4748 2926 6295 Azelaic acid Azelaic acid 9970 6848 7626 109 196 358 Baicalin Baicalin 1254 1591 1635 1063 628 643 BENZALDEHYDE Benzaldehyde 37844 7250 30630 4171 182496 175938 Benzoic acid Benzoic acid 37407 36777 33353 40891 37547 37329 Benzoylecgonine Benzoyl ecgonine 63487 76033 67043 33312 22591 24018 Benzyl-butyl-phthalate Benzyl butyl phthalate 2376 5927 1877 6859 4076 5261 beta-Alanine beta-Alanine 3371 2413 2469 1111 10666 9875 BETAINE Betaine 45548 34837 41932 48735 95814 84227 Betaine; CE30 Betaine 16391 53949 34029 66879 52843 76388 Bilirubin Bilirubin 404772 290993 293560 152643 138050 133148 Biliverdin Biliverdin 1019 609 1289 3417 3779 3289 Biotin Biotin 21823 16944 18352 2942 2696 2413 Bis[2-(2-butoxyethoxy)ethyl] hexandioate 2480 743 770 10 Bis(2-ethylhexyl)phosphate 973 332 290 1054 Bufalin 5877 3678 5016 2382 679 1466 Buspirone Buspirone 9430 10347 6185 542 370 716 BUTANAL Butanal 12562 12366 10995 25968 22956 20909 Butyryl-carnitine; AIF; CE10; CorrDec CAR 4:0 3925 2502 2844 18837 11486 11796 C16 Lactosyl Ceramide (d18:1/16:0) 1843 1492 833 7109 2858 2240 C17_Sphingosine C17 Sphingosine 15964 11352 11010 16364 16358 15246 CAFFEINE Caffeine 450 737 1146 413 310 263 Caffeoylcholine Caffeoylcholine 3288 2122 2646 4282 3087 3327 CARNITINE Carnitine 135266 142566 133067 1423550 1306822 1310615 CARVONE Carvone 6617 2713 1423 117 410 310 Catechol Pyrocatechol 4 69 165 142 99 352 Ceramide (d18:1/16:0) Cer 18:1;O2/16:0 1159864 830067 930753 457751 493626 475681 Ceramide (d18:1/18:0) Cer 18:1;O2/18:0 62127 46261 59799 204229 201304 189204 Ceratodictyol 109036 88444 102751 304 38 257 Cerebroside 1926 1856 1534 6324 8034 2308 Cetirizine Cetirizine 241 151 241 15 7 CHOLATE Cholic acid 86161 67767 70476 934 519 456 Cholest-4_6-Dien-3-One 4,6-Cholestadienone 3063 2786 4890 1639 1667 1413 Cholesterol Cholesterol 451 83 718 358 199 1414 Cholic acid Cholic acid 1719946 1513026 1566398 664061 671478 664510 CHOLINE Choline 593814 646237 604262 1370325 1354792 1373832 Chrysoeriol Chrysoeriol 13241 11363 10542 253 504 51 C.I. Basic Red 9 1036 549 837 168 20 CINNAMIC ACID trans-Cinnamic acid 92207 65128 66415 605 323 818 Citalopram Citalopram 2522 1181 929 108 59 64 Citrinin Citrinin 18538 17227 11068 787 435 260 Coniferaldehyde Coniferyl aldehyde 15353 12311 13140 2432 971 1099 Corticosterone Corticosterone 5606 803 752 32572 30351 25952 Cortisone Cortisone 8263 2650 3091 99 233 261 (+)-Costunolide Costunolide 2258 2193 1621 8748 7202 7278 Cotinine Cotinine 5020 3990 5847 277 657 303 Coumaric acid (isomer of 189_ 194) cis-p-Coumaric acid 252 262 163 373 518 149 COUMARIN Coumarin 56747 42997 44126 188302 175978 169836 CREATINE Creatine 76848 92955 82267 614162 568278 564140 CREATININE Creatinine 62 892 482 85 160 179 Crystal violet 182514 145938 144039 460 256 464 Cucurbitacin I 56001 49793 50766 312 111 Cyclo(Leu-Pro) Cyclo(-Leu-Pro) 3350 3216 2518 586 781 569 Cysteine Cysteine 172 267 129 77 204 140 Cysteinylglycine Cys-Gly 2494 3980 13061 283754 217797 208663 CYTOSINE Cytosine 9993 7562 12384 5803 5064 8249 Daidzein Daidzein 206137 220444 210257 25064 25042 22524 Daidzin Daidzin 178 105 208 2596 29272 27874 D-beta-Homophenylalanine Homophenylalanine 12839 8746 11069 16409 15154 13134 Decaethylene glycol Decaethylene glycol 14546 10456 12057 4592 3495 3517 DECANOYLCARNITINE CAR 10:0 5730 1726 4874 13 28 Decanoyl-L-carnitine D3 2298860 2197844 2133852 2414821 2298410 2159768 DEET N,N-Diethyl-m-toluamide 10750 8321 10293 384 887 1034 Deethylatrazine 6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine 2172 1394 1375 3112 4559 2388 Dehydrocorydaline Dehydrocorydaline 12569 11676 10824 249 100 105 Dehydrophytosphingosine (not validated_ isomer of 1679) 27759 20989 22678 860 622 452 Dehydrosalsolidine Dehydrosalsolidine 27683 28439 24658 210 72 176 delta4-Dafachronic acid 71420 60803 69543 1592 555 348 delta-Aminolevulinic acid 5-Amino-levulinic acid 461 210 1101 330 142 815 DEOXYCARNITINE 3-Dehydroxycarnitine 195684 188271 179440 38202 34142 43544 DEOXYCHOLATE Deoxycholic acid 924361 812514 804732 135128 111294 116124 deoxycholic acid Deoxycholic acid 846100 673119 670172 11114 10198 10480 Deoxykhivorin 130135 91030 111906 563 358 340 DEP_178.1226_15.3 4293 4682 4035 1700 3077 2392 DErySphingosine Sphingosine 8810 8694 15792 23382 46419 42737 DG(20:4(5Z_8Z_11Z_14Z)/0:0/20:4(5Z_8Z_11Z_14Z)) (d5) DG 20:4(5Z,8Z,11Z,14Z)/0:0/20:4(5Z,8Z,11Z,14Z)* 58093 40924 38717 40088 45554 39978 DG(20:5/0:0/20:5) (d5) DG 20:5/0:0/20:5* 6587 6490 12801 27843 25389 29071 dG-C8-4-CA 152 804 472 72143 57772 51812 D-(+)-Glucosamine Glucosamine 3881 2910 3005 573 226 694 Diaveridine Diaveridine 2006 873 2204 580 931 1062 Diazepam Diazepam 373 47 31 29 10 53 Dibucaine Dibucaine 4498 1021 1701 332 147 294 dibutyladipate Dibutyl adipate 7669 8031 10516 5468 6479 4129 Dibutylphthalate Dibutyl phthalate 53607 69827 43933 80915 17803 88686 Dicyclohexylurea 3017 2165 1078 2758 2096 1251 Diethyl-phthalate Diethyl phthalate 1436 1060 1222 1534 1415 1338 Diethyltoluamide N,N-Diethyl-m-toluamide 5987 5604 6363 2122 1105 1619 Dihydrobiopterin 4a-Carbinolamine tetrahydrobiopterin 13467 9765 10834 33835 28966 20624 Diisobutyl phthalate Diisobutyl phthalate 10349 4786 22131 8304 2248 6932 Dimethyl sulfoxide Dimethyl sulfoxide 15069 9131 11997 8690 4756 4326 Dimethyl??sulfoxide Dimethyl sulfoxide 10020 11008 10052 8138 16573 6439 dimethyl(tetradecyl)amine 10691 9062 8573 3645 6404 7565 Di-n-butyl phthalate Dibutyl phthalate 33510 29395 31105 18202 19367 22241 dioctylamine Dioctylamine 211 66 10 52 Dioctyl Phthalate Dioctyl phthalate 5707 7134 6351 1341 2151 3079 Diosgenin Diosgenin 75612 34559 53313 1696 1143 1622 Disulfiram Disulfiram 3982 1468 4085 191 2355 2519 Divarinol 1488 2174 1470 129 309 65 DL-Coniine Coniine 747 836 488 6734 980 1367 Docosahexaenoic acid Docosahexaenoic acid 554344 408825 505195 2740440 2212381 2575293 Dodecanedioic acid Dodecanedioic acid 10753 8103 5366 8678 6057 4899 DodeDecanoyl-L-carnitine D3 14099 13370 13317 11804 10703 11246 Dodemorph 416615 370961 371401 657331 576942 556008 Dothiepin Dothiepin 1679 1972 1309 42 139 28 D-ribo-Phytosphingosine Phytosphingosine 624103 452614 491364 23917 21823 22981 Dropropizine Dropropizine 278059 242744 220639 253 213 77 D-sphingosine Sphingosine 26675 14507 29301 21851 8878 9116 (E_6S)-7-hydroxy-2-methyl-6-[(10S_13S_14S_17S)-4_4_10_13_14-pentamethyl-3-oxo-1_2_5_6_7_11_12_15_16_17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid 588446 459282 466691 5713 3838 5225 Ecgonine Ecgonine 37614 35713 34880 94754 85001 97733 Ecgonine-methyl-ester (EME) 476 1077 366 475 734 599 ELAIDIC ACID Elaidic acid 33957 25223 27766 71709 63295 20491 Enterolactone Enterolactone 76584 77492 72425 1118 815 785 Epigallocatechin Epigallocatechin 6814 20197 21693 1714728 1711821 2039886 Equol Equol 190 1127 324 1567 1640 1681 Ergothioneine; LC-tDDA; CE30 Ergothioneine 18432 13543 22437 350613 337245 362383 Erucamide 13Z-Docosenamide 2150099 2326980 1998594 2518586 2268540 2199234 Estriol Estriol 3103 420 1355 171 353 Estrone Estrone 45642 37042 35507 1180 91 105 Ethoxyquin Ethoxyquin 260 229 54 313 56 656 Ethylparaben Ethylparaben 169537 134550 151711 3910 3994 597 Ethylrhoeagenine 1266 1958 1668 1704 1093 1140 Etilefrine Etilefrine 80 239 88 16437 15494 13710 Exemestane Exemestane 57221 43943 45122 466 70 259 FA 18:2+O 51638 33695 83744 428 634 897 FA 18:3+1O Octadecatrienoic acid 489696 283130 271892 4296 3330 5864 Fenpropimorph 1721 2500 1299 1941 2287 2535 FERULATE trans-Ferulic acid 40938 38073 33811 1247 61 71 FERULIC ACID trans-Ferulic acid 83743 62245 69234 613 401 315 Feruloylcholine Feruloylcholine 3885 1679 2078 461 339 186 Flavin??adenine??dinucleotide FAD 339 280 372 41887 456456 474697 Flavone base + 3O_ 2MeO_ O-guaiacylglycerol 57273 65993 63708 298 71 232 Flufenacet ESA 71857 67298 62434 104 115 62 Flumequine Flumequine 21298 14376 14180 1592 993 386 Folic acid Folic acid 739 356 608 13948 8534 12863 Formononetin Formononetin 17828 19597 21119 2095 2351 2622 Gabapentin Gabapentin 235 194 166 457 125 99 Galaxolidone Galaxolidone 27962 21029 16855 47 56 160 GAMMA-CAPROLACTONE gamma-Caprolactone 1120 859 387 1564 1272 1794 gamma-Dodecalactone gamma-Dodecalactone 30138 22505 24763 60635 51424 47759 gamma-Glutamylleucine gamma-Glutamylleucine 112387 85706 88091 25646 22708 21670 gamma-Glutamyltyrosine gamma-Glutamyltyrosine 3705 3320 3547 19605 3639 17088 gamma-Undecalactone gamma-Undecalactone 30882 26615 22762 33964 28703 23255 Genistein Genistein 59927 54792 51797 3894 4922 2988 ??-Gentiobiose 23625 88112 88625 82210 67220 76776 Gentisyl alcohol Gentisyl alcohol 459 531 338 313 318 57 Glutamate Glutamic acid 56707 50281 50880 336657 281204 263333 Glutamic acid Glutamic acid 232172 241522 250307 1091805 1088067 1125520 Glutamic acid gamma methyl ester Glutamic acid gamma-methyl ester 3149 13514 15313 10453 5042 7046 Glutamine Glutamine 13062 11248 12476 27517 19837 80911 Glutaryl-carnitine; AIF; CE10; MS2Dec CAR DC5:0 21143 5711 18455 16152 8777 11674 Glutaryl-carnitine; AIF; CE30; CorrDec CAR DC5:0 30484 28931 27269 444240 397554 420261 Glutathione oxidized Glutathione 4494 9139 6475 829976 720644 673577 Glutathione (reduced) Glutathione 8739 23405 18308 6568902 4927672 5378898 GLYCEROL-MYRISTATE MG 14:0 24224 15400 14851 Glyceryl trioleate TG 18:1/18:1/18:1 22 234 540 195 2158 5291 GLYCINE Glycine 986 328 2108 1024 4351 3928 Glycitein Glycitein 187244 163959 182651 10731 9658 8781 GLYCOCHENODEOXYCHOLATE Glycochenodeoxycholic acid 30292 12814 27197 377 298 1653 GLYCOCHENODEOXYCHOLIC ACID Glycochenodeoxycholic acid 4046 5699 3190 352 321 616 Glycochenodeoxycholic acid; LC-tDDA; CE20 Glycochenodeoxycholic acid 7182 5867 6217 199 271 266 Glycochenodeoxycholic acid; LC-tDDA; CE40 Glycochenodeoxycholic acid 17173 15544 18726 763 843 328 Glycocholic Acid Glycocholic acid 13771 26600 21248 1931 1523 843 Glycocyamine Guanidoacetic acid 3295 6651 6642 15987 14952 6969 Glycodeoxycholic acid Glycodeoxycholic acid 30473 26427 28239 1785 1415 996 Glycohyocholic acid Glycohyocholic acid 13868 11311 10552 2 3 10 Glycolithocholic acid Glycolithocholic acid 733 1034 1435 391 179 348 glycoursodeoxycholic acid Glycoursodeoxycholic acid 12873 16682 16069 233 287 829 Glycylleucine Gly-Leu 35143 27689 28789 24614 21191 21480 Guanine Guanine 183801 168824 176690 3787 4292 4167 Guanosine Guanosine 200827 187747 198771 26294 27458 26946 h_128_methyl_1_testosterone 22 81 88 206 105 95 h_315_oxymetholone_m2 40884 39879 36059 432917 368394 390976 h_52_drostanolone-m 5457 4157 3337 430471 346050 378562 h_60_epimethendiol 7758 1029 1294 192518 151230 139955 Heliotrine N-oxide Heliotrine N-oxide 2841 2072 3415 2701 2533 3222 Heneicosanoic acid Heneicosylic acid 15490 7835 12283 303 Heptadecanoyl Ethanolamide Margaroyl-EA 28574 21058 21916 17929 15845 13436 Hetisine 29993 25552 22570 14517 12606 14455 Hexaethylene glycol Hexaethylene glycol 43854 39681 38500 74770 71011 65277 Hexanoyl-carnitine; AIF; CE30; CorrDec CAR 6:0 2419 1619 1750 1937 1849 1733 HEXANOYLGLYCINE Hexanoylglycine 62 61 116 9759 9046 8691 Hexanoyl-L-Carnitine CAR 6:0 340 115 146 17 76 247 Hexylamine Hexylamine 355579 57604 20034 136215 173836 111398 HIPPURATE Hippuric acid 439 764 332 6442 4885 4086 Hippuric acid Hippuric acid 1446 1209 1455 1276 1013 1733 Histidine Histidine 23435 13947 15810 176 883 654 HYDROXYPHENYLLACTIC ACID Hydroxyphenyllactic acid 26444 21059 26925 1091 965 992 Hydroxyzine Hydroxyzine 1800 4562 2771 196 229 hyocholic acid Hyocholic acid 9538512 9001926 8765993 464160 461108 445873 hypericin Hypericin 6537 7271 5506 8538 7154 4214 Hypoxanthine Hypoxanthine 2569 775 381 4472 35236 41309 Ibuprofen Ibuprofen 17025 12303 15468 557 318 266 Imidocarb Imidocarb 6657 4202 4090 6960 5602 6590 INDOLE Indole 3272 14321 2173 138512 24417 123453 Indole-3-acetyl-L-alanine 135 191 255 564 482 478 Indole-3-carbinol Indole-3-carbinol 17968 19117 16176 2115 1290 4486 INDOLE-3-ETHANOL Tryptophanol 42448 28243 29825 1181 764 55 INDOLEACETALDEHYDE Indoleacetaldehyde 1620 1726 1058 1180 958 1412 INDOLEACETIC ACID Indoleacetic acid 48455 46148 41844 1197 1492 1033 INDOLELACTIC ACID Indolelactic acid 9040 9624 6756 5697 7825 7774 INDOLEPROPIONIC ACID Indolepropionic acid 8190 6671 7035 765 735 257 Indoline Indoline 14306 11844 12162 21666 20064 20622 Inosine Inosine 206177 201173 204074 381346 358583 361551 Intermedine N-oxide Intermedine N-oxide 882 923 828 14108 11815 11489 Isobutyryl-carnitine; LC-tDDA; CE10 CAR 4:0 3079 9898 3140 4151 671 1119 isochromophilone VI 574 473 2405 18987 1277 1784 Isoleucine Isoleucine 9282 8569 7509 5121 75158 59590 Isophorone Isophorone 35981 28067 28579 199 1359 294 Isorhynchophylline Isorhynchophylline 2215 2504 1369 1786 1653 1390 ISOVALERYLGLYCINE Isovalerylglycine 4842 3436 3557 2401 5564 7038 IS_PHENYLALANINE-2_3_4_5_6-D5 55368 25789 293818 5816 274685 287601 IS_TRYPTOPHAN-2_4_5_6_7-D5 1046743 846872 837282 1143831 1004177 981377 Ketamine Ketamine 505 234 96 282 58 62 Kynurenic acid Kynurenic acid 25468 19411 17592 1712 26945 22098 Kynurenine Kynurenine 12390 11439 10032 5089 254410 247838 LACTULOSE Lactulose 82553 27314 83359 138102 132295 134984 L-Arginine Arginine 111012 95151 94803 9692 9339 8637 Lauramidopropyl betaine Lauramidopropyl betaine 46054 34143 34129 60134 46473 45938 Lauric isopropanolamide 40387 31705 33362 38 21 437 Laurocapram Laurocapram 38593 33696 35061 32052 25415 26843 LAUROYLCARNITINE CAR 12:0 4418 4082 3556 362 493 581 Lauryl diethanolamide Lauroyl diethanolamide 18609 16544 17197 8007 9442 9055 Lauryldiethanolamine N-Lauryldiethanolamine 95031 80369 99693 99489 82888 85857 Lauryldimethylamine Oxide 15815 1205 1908 2195 549 1086 L-beta-Homoisoleucine 2676 2130 1390 11449 9404 8978 L-beta-Homoleucine 105078 102969 92296 108363 123130 110148 Leucine Leucine 2401016 1909966 1945767 9228433 8729948 8734075 Leucine_Enkephalin 3255701 2570328 2690921 2951079 2955862 2793929 Leucyl-Alanine; LC-tDDA; CE40 Leu-Ala 20278 15483 13766 8233 7441 6724 Leucyl-leucine; LC-tDDA; CE30 Leu-Leu 48871 36891 33454 4090 4412 4386 Leucyl-leucine; LC-tDDA; CE40 Leu-Leu 28803 21720 22487 8246 7046 5117 L-Glutamic acid Glutamic acid 53 71 94 933 1780 823 L-Glutamine Glutamine 441 1744 1028 1504 899 3008 L-Histidine Histidine 19854 6906 19390 531166 523884 457226 Lidocaine-N-Oxide 108807 91882 86284 23 33 27 Linoleic acid Linoleic acid 241554 196697 215284 9233 11130 9670 LINOLENIC ACID Octadecatrienoic acid 86555 63755 57589 26331 229511 22429 Linoleoyl Ethanolamide Linoleoyl-EA 2348240 1782811 1879816 99443 100719 99421 Linoleyl-carnitine; AIF; CE30; CorrDec CAR 18:2 11880 9269 11298 1638 809 1532 Linoleyl-carnitine; LC-tDDA; CE20 CAR 18:2 3473 4240 4074 8621 10660 6967 Liquiritigenin Liquiritigenin 124294 114611 113087 1419 1575 1255 lithocholic acid Lithocholic acid 149041 134365 129373 241 512 Loliolide Loliolide 25215 22394 21313 14571 12564 13219 LPC 16:0 LPC 16:0 1284142 941210 927596 6481412 6568496 6246016 LPC 18:1 LPC 18:1 1263313 1043243 1099256 32401578 27280386 28268934 LPC 18:2 LPC 18:2 450167 349979 346823 616391 552159 595038 LPC 18:3 LPC 18:3 7156 3538 5311 30358 23931 22543 LPE 18:1 LPE 18:1 676259 521290 557709 770236 686774 685350 LPE 18:2 LPE 18:2 1791345 1503997 1514710 5856273 5230223 4817736 LPE 18:3 LPE 18:3 3145 3025 2016 5584 3404 5055 L-Phenylalanine Phenylalanine 8742 5613 5134 10831 9593 9337 L-Proline Proline 3152 2714 2044 163075 180738 129249 L-Thyroxine Thyroxine 578 823 1140 1723 2437 3418 L-Tryptophan Tryptophan 11867 8451 5765 3835 116911 78766 Luteolin-7-O-glucoside Luteolin-7-O-glucoside 49 40 3 55 50 Lycopsamine Lycopsamine 477 991 681 326 567 337 Lysine Lysine 28091 18894 22404 765 1128 1496 Lysine; LC-tDDA; CE40 Lysine 63554 46114 94465 331086 312048 286260 LysoPC(0:0/18:0) LPC 0:0/18:0 4407 4484 3905 27255 30645 22650 MAG 47335 39338 39652 29030 19403 18388 Magnolol Magnolol 23150 16295 17783 531 122 258 Maltol Maltol 25288 20478 23219 6070 6891 4359 MALTOTRIOSE Maltotriose 9230 5621 5909 132289 134612 165712 m-Cumenyl methylcarbamate m-Cumenyl methylcarbamate 5825 11619 5247 2159 300 1761 Mefenamic acid Mefenamic acid 21 184 374 352 335 Melezitose Melezitose 5777 8685 5765 56604 63151 69860 Meperidine Meperidine 53890 36193 38423 41 97 27 Methionine Methionine 833 471 536 47 133 72 Methylimidazoleacetic acid; LC-tDDA; CE30 Methylimidazoleacetic acid 607363 568196 550826 5598 7382 7351 METHYL INDOLE-3-ACETATE Indole-3-methyl acetate 34197 27586 15736 21914 384955 254351 methyl (R)-4-((3R_5S_7R_8R_9S_10S_13R_14S_15S_17R)-3_7_15-trihydroxy-10_13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate 11266 6826 8481 354107 290706 319833 methyl (R)-4-((3R_5S_7R_8S_9S_10S_13R_14R_17R)-3_7_14-trihydroxy-10_13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate 2418 3662 5171 63033 52569 51132 Methyltestosterone 17-Methyltestosterone 366886 276130 279207 640421 601014 523419 Methylthioadenosine Methylthioadenosine 11241 9873 9234 1475 12899 12823 Methyl trans-styryl ketone 671 680 1142 1400 274 1151 Methyltyrosinate Methyl tyrosinate 1969 1062 1712 2725 438 722 MMV028694 889 652 492 4 102 1 MMV688469 3581 2626 2217 21417 16187 18500 MMV688990 4664 2017 2760 7836 6619 6704 Mono-iso-butyl phthalate Monoisobutyl phthalate 8873 7258 7825 8806 8502 11391 Monoolein MG 18:1 81130 51798 58838 8330 5435 4470 Morphine Morphine 23096 17381 15795 100 249 352 Morphine_3_Glucuronide Morphine-3-glucuronide 2428 1804 246 102447 3681 4913 Myristamidopropyl betaine Myristamidopropyl betaine 12827 9736 11096 14364 13749 12088 Myristoyl-carnitine; LC-tDDA; CE20 CAR 14:0 5757 3354 2490 1889 1160 910 Myristoyl-carnitine; LC-tDDA; CE30 CAR 14:0 118450 83836 90086 37349 33239 29558 N-[1_3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide 17910 21234 19505 1234339 873599 1009935 N1-Methylguanosine; LC-tDDA; CE40 1-Methylguanosine 20338 17230 20688 20865 16325 17201 N2_N2-Dimethylguanosine N2,N2-Dimethylguanosine 19507 15572 15227 39170 6397 5055 N2_N2-Dimethylguanosine_1 N2,N2-Dimethylguanosine 20612 16436 15930 2770 35495 21766 N-(2-Phenylethyl)acetamide N-acetylphenylethylamine 26304 19866 18706 153 230 45 N6-Isopentenyladenosine N6-Isopentenyladenosine 13338 13714 11374 36859 37618 34272 N6-Me-Adenosine N6-Methyladenosine 5361 5519 21449 70 1058 4792 N6-Methyl-lysine; AIF; CE0; CorrDec N(6)-Methyllysine 15392 11966 13581 2687 1420 2674 N6_N6-dimethyllysine N(6),N(6)-Dimethyl-lysine 1692 4138 2853 4103 1480 2458 N6-Succinyladenosine; AIF; CE0; MS2Dec Succinyladenosine 9526 5423 7698 769194 143363 147429 N6-Succinyladenosine; AIF; CE30; MS2Dec Succinyladenosine 5804 2736 2964 658 768411 692279 N6-Threonylcarbamoyladenosine N6-Carbamoyl-L-threonyladenosine 16288 14549 15495 4678 51701 49988 N7-Et-G 328 1309 968 59300 6086 6910 N8-Acetylspermidine N8-Acetylspermidine 143772 136536 119872 1855 1439 6549 N-Acetyl-5-hydroxytryptamine N-Acetylserotonin 1355 1000 1269 2593 2044 3268 N-ACETYL-ASPARTIC ACID N-Acetylaspartic acid 3032 2232 1971 545 249 699 N-Acetyl-Asp-Glu N-Acetyl-Asp-Glu 7166 11321 10305 1861 1394 1666 N-Acetylcarnosine N-Acetylcarnosine 14368 11984 11859 559 2261 1517 N-Acetyl-cysteine; LC-tDDA; CE10 N-Acetylcysteine 10 150 11 7 8 114 N-Acetyl-cysteine; LC-tDDA; CE20 N-Acetylcysteine 196 280 115 320 429 552 N-Acetylcytidine N4-Acetylcytidine 4878 3416 4027 184 3854 370 N-ACETYLGALACTOSAMINE N-Acetyl-D-galactosamine 145531 155210 139409 39317 35252 35165 N-Acetylglutamic acid N-Acetylglutamic acid 18498 12472 15298 13031 13092 11546 N-Acetyl-leucine; LC-tDDA; CE20 N-Acetylleucine 2743 1745 2607 1919 1489 1148 N-Acetylmuramic Acid N-Acetylmuramic acid 67958 62306 61378 2592 841 2251 N-Acetylphenylalanine N-Acetylphenylalanine 5647 3419 4386 8731 7893 7355 N-acetyl putrescine N-Acetylputrescine 77161 73465 74445 806 629 256 N-Acetyl-tryptophan; LC-tDDA; CE40 N-Acetyl-tryptophan 5551 4986 4649 3334 2810 2700 N-Acetyl-tyrosine; LC-tDDA; CE20 N-Acetyltyrosine 6573 4907 1396 183 3510 4232 Nadolol Nadolol 7525 6218 5942 1025 629 1046 NALOXONE Naloxone 34352 29002 29999 122 169 51 Naltrexone Naltrexone 1156 1403 408 334 5 132 Naphthalene Naphthalene 25295 16160 21120 969 667 704 Naproxen Naproxen 488 400 470 641 N-C18:0 Phytoceramide Cer 18:0;O3/18:0 138636 124634 124413 113 235 630 NCGC00015088-09_C12H14N2O_N-[2-(1H-Indol-3-yl)ethyl]acetamide 51522 47105 52904 511 909 853 NCGC00142553-05!5_7-dimethoxy-2-phenyl-2_3-dihydrochromen-4-one [IIN-based on: CCMSLIB00000848562] 1310 2856 610 2652 1694 1733 NCGC00169595-03_C20H32O3_[(2R_5R_8a^S)-2^_5_5^_5^_8a^-Pentamethyl-4_4a^_5_5^_6^_7^_8^_8a^-octahydro-3H_4^H-spiro[furan-2_1^-naphthalen]-5-yl]acetic acid 4453 2026 1928 16686 14732 12339 NCGC00169827-03!(2E_4E)-12-hydroxy-13-(hydroxymethyl)-3_5_7-trimethyltetradeca-2_4-dienedioic acid [IIN-based on: CCMSLIB00000847643] 8695 2163 3980 629 363 389 NCGC00169961-02!4-hydroxy-3-[(2E_6E)-4-hydroxy-3_7_11-trimethyldodeca-2_6_10-trienyl]benzoic acid [IIN-based on: CCMSLIB00000847074] 2045 830 2988 712 478 484 NCGC00178486-02!5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S_3R_4S_5S_6R)-3_4_5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 90 1665 1629 15 1212 3234 NCGC00180676-03_C20H36O3_1-Naphthalenepentanoic acid_ decahydro-2-hydroxy-beta_2_5_5_8a-pentamethyl-_ (betaS_1R_2R_8aS)- 304808 232345 292906 612955 562050 438506 NCGC00336197-02!(1E_4E)-1_5-bis(4-methoxyphenyl)penta-1_4-dien-3-one [IIN-based on: CCMSLIB00000847435] 1538 2169 2876 2696 3509 980 NCGC00380283-01!4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoic acid 2486986 2010850 2171102 1493792 1256927 1218458 NCGC00380823-01!2-(14-methylpentadecanoylamino)-3-phenylpropanoic acid [IIN-based: Match] 50379 38228 40235 212829 184552 169606 NCGC00380823-01!2-(14-methylpentadecanoylamino)-3-phenylpropanoic acid [IIN-based on: CCMSLIB00000845077] 9421 8947 10770 13186 9960 8362 NCGC00380830-01!methyl 2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoate [IIN-based on: CCMSLIB00000845070] 295 181 719 107 322 320 NCGC00380990-01!(2E_4E)-12-hydroxy-13-(hydroxymethyl)-14-methoxy-3_5_7-trimethyl-14-oxotetradeca-2_4-dienoic acid 1271 3545 439 111 NCGC00381364-01!3-propan-2-yl-2_3_6_7_8_8a-hexahydropyrrolo[1_2-a]pyrazine-1_4-dione 2078 1373 991 1045 1254 1010 NCGC00381425-01!8-hydroxy-8-(3-octyloxiran-2-yl)octanoic acid [IIN-based on: CCMSLIB00000846585] 381055 341506 322799 58 122 85 NCGC00384578-01!5-[5-(acetyloxymethyl)-1_2_4a-trimethyl-7-oxo-3_4_8_8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid [IIN-based on: CCMSLIB00000847365] 1210 1242 57 875 NCGC00384643-01_C20H32O2_(2E)-3-Methyl-5-[(1S_8aS)-5_5_8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]-2-pentenoic acid 62661 56142 48601 398877 275168 227525 NCGC00384702-01!(2Z_6E_10E)-12-hydroxy-6_10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2_6_10-trienoic acid [IIN-based: Match] 19851 15231 11560 40973 34806 29772 NCGC00384702-01!(2Z_6E_10E)-12-hydroxy-6_10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2_6_10-trienoic acid [IIN-based on: CCMSLIB00000846288] 317 889 876 29558 26626 26198 NCGC00384740-01_C21H34O9_2(1H)-Azulenone_ 6-(beta-D-glucopyranosyloxy)-4_5_6_7_8_8a-hexahydro-5-hydroxy-5-(1-hydroxy-1-methylethyl)-3_8-dimethyl- 20146 15428 16338 6840 6562 5964 NCGC00385110-01_C20H38O2_(2R)-1-(5-Hydroxy-3-methylpentyl)-2_5_5_8a-tetramethyldecahydro-2-naphthalenol 86155 60563 55805 179984 144478 168746 NCGC00385291-01_C19H30O8_3-Buten-2-one_ 4-[4-(beta-D-glucopyranosyloxy)-2-hydroxy-2_6_6-trimethylcyclohexylidene]- 10316 15871 14943 11839 10050 8645 NCGC00385316-01_C20H32O3_1-Naphthalenepentanoic acid_ 3_4_4a_5_6_7_8_8a-octahydro-beta_2_5_5_8a-pentamethyl-3-oxo-_ (8aS)- 19079 9228 14398 195 282 NCGC00385702-01!(2S_3R_5R_10R_13R_14S_17R)-17-[(2S_3R)-3_6-dihydroxy-6-methylheptan-2-yl]-2_3_14-trihydroxy-10_13-dimethyl-2_3_4_5_9_11_12_15_16_17-decahydro-1H-cyclopenta[a]phenanthren-6-one [IIN-based on: CCMSLIB00000845083] 106818 84958 74489 2625 2644 2794 NCGC00385854-01_C14H19N3O4_N~5~-Carbamoyl-N~2~-(phenylacetyl)ornithine 936 2112 370 22 168 84 N-(CINNAMOYL)GLYCINE Cinnamoylglycine 266 1349 300 2743 2822 3707 NEPSILON_NEPSILON_NEPSILON-TRIMETHYLLYSINE N-6-Trimethyllysine 23927 21468 17112 56291 59785 53112 Nicotinamide Niacinamide 82872 90200 95486 7110062 6679771 5675765 Nicotine Nicotine 36840 37904 50674 17552 16318 10026 NICOTINIC ACID Nicotinic acid 2516150 2162411 2212184 78536 77366 75933 NICOTINURIC ACID Nicotinuric acid 557 140 123 268 706 1096 N-Isovalerylglycine Isovalerylglycine 1569 510 550 8275 7306 7267 N-lauroylethanolamine Lauroyl-EA 3091 3546 3124 4352 3367 3145 N-METHYLNICOTINAMIDE N-Methylnicotinamide 48 220 288 74 163 409 N_N-Dimethyldodecylamine N-oxide N,N-Dimethyldodecylamine N-oxide 15406 12859 16257 16583 13351 16326 N_N-Dimethylformamide N,N-Dimethylformamide 180802 149529 147958 183693 151574 156729 N_N-Dimethylguanosine; LC-tDDA; CE40 N2,N2-Dimethylguanosine 1921 947 840 2651 2378 2543 N-Oleoylethanolamine Oleoyl-EA 1251683 1127320 1059885 150031 135527 142099 N-Oleoyl-Phenylalanine N-Oleoyl phenylalanine 122497 87374 98122 101782 86386 85047 N-Oleyl-Leucine N-Oleoyl leucine 72550 57962 71121 866 185 88 Nonaethylene glycol Nonaethylene glycol 19432 5975 7340 4742 4697 4352 Nordiazepam 97 66 97 134 42 55 Nordihydroguaiaretic acid Nordihydroguaiaretic Acid 4314 3894 10918 1663 3277 13886 Norethindrone Norethindrone 113519 86107 97058 224 98 48 Norvaline Norvaline 17870 15109 13148 141203 132032 126437 Nudifloramide; LC-tDDA; CE20 70135 57116 51816 79603 78830 71112 O6-MeG 21998 15341 13946 39070 41838 56976 OCP_295.0845_17.0 447 551 258 51 51 365 Octaethylene glycol Octaethylene glycol 23545 11023 11504 6385 7063 6118 OCTANOYLCARNITINE CAR 8:0 737 276 543 47 23 24 Octenoyl-carnitine; LC-tDDA; CE10 CAR 8:1 10139 6962 7399 65 75 2 o-Hydroxyhippuric acid Salicyluric acid 349 41 243 15 20 22 Oleamide Oleamide 6125 33153 5958 5241 24313 26293 Oleanane -4H_ + 2O 396317 313442 307765 21 321 Oleoyl-carnitine; LC-tDDA; CE20 CAR 18:1 5832 6887 6262 2396 1928 940 Oleyl sarcosine 19323 15495 18623 112085 93249 90710 O-Phosphocholine Choline phosphate 254 1264 793 6394 6178 6118 OPHTHALMIC ACID Ophthalmic acid 41078 32773 29082 88763 91984 78985 oroxindin Oroxindin 812 2029 628 784 529 294 ortho-Chlorophenylpiperazine 997 486 788 332 8 Ortophosphate 1694 3044 2717 175024 152110 154932 Paeonol Paeonol 4598 4021 3755 267 260 296 Palmitoyl-carnitine; LC-tDDA; CE20 CAR 16:0 5231 5743 3833 9143 13269 8571 P-ANISALDEHYDE 62585 50074 54630 3867 2300 3196 Pantothenate Pantothenic acid 21651 11756 20136 352 48908 45330 PARAXANTHINE Paraxanthine 452 774 660 693 333 207 PC(16:0/0:0) LPC 16:0/0:0 3267 2491 531 16436 2849 3716 PC(16:0/18:1(9Z)) PC 16:0/18:1(9Z) 1496392 2794111 2193085 66417224 62907720 64634504 PC 17:0-20:3-d5_ISTD 2971 1583 1311 98706 449054 96663 Pentadecanoyl Ethanolamide Pentadecanoyl-EA 386500 335124 335264 453 340 9 PharmaGSID_48507 3232 5684 4740 2440 1700 1836 Phenacetin Phenacetin 53573 36944 45590 958 898 907 Phenylacetylglutamine alpha-N-Phenylacetylglutamine 1974 1070 626 455 1542 133 Phenylacetylglycine; LC-tDDA; CE10 Phenylacetylglycine 7828 8470 6597 6978 6009 7660 PHENYLALANINE Phenylalanine 4096 1066 2068 2368 2078 1930 Phenylalanylphenylalanine; LC-tDDA; CE40 Phe-Phe 9586 4464 5043 145 1560 1514 PHENYLETHANOLAMINE 2-Hydroxyphenethylamine 2989200 2482436 2352700 765410 13441768 12917381 Phenytoin Phenytoin 115 40 66 27 8 16 Phosphorylcholine; LC-tDDA; CE10 Choline phosphate 314 772 4 1865 2583 2711 Phosphorylcholine; LC-tDDA; CE20 Choline phosphate 177 106 842 245 56 169 Phosphorylcholine; LC-tDDA; CE40 Choline phosphate 141 137 199 2697 1634 2078 Phthalic acid Phthalic acid 55472 56958 56332 62077 45680 40343 Phytosphingosine (not validated_ isomer of 1696) 127 84 259 153 1428 365 Picolinic acid Picolinic acid 1564 656 1787 335 80 211 Pilocarpine Pilocarpine 31154 24018 23105 944 882 738 PIPECOLIC ACID Pipecolic acid 55927 50333 47950 323477 283363 285664 PIPECOLINIC ACID Pipecolic acid 450103 367561 377718 93736 75790 46138 Piperine Piperine 616 311 52 2 99 2 P-OCTOPAMINE Octopamine 260184 239258 249204 834394 798271 753928 Proline Proline 13148 14735 7202 6082 5586 4420 Propionyl-carnitine CAR 3:0 43264 31849 28351 41053 39949 29459 PSICOSE Psicose 306214 102818 295598 1301089 1202482 1278735 Pterosin A Pterosin A 16459 14115 14612 2 269 462 Pterosin B Pterosin B 633 855 414 190 128 33 Pterosin G Pterosin G 4163 3690 1943 412 200 569 Pyridine Pyridine 63441 70892 52347 186181 189785 193720 PYRIDOXAL Pyridoxal 305 1192 1469 688 166 481 Pyridoxamine Pyridoxamine 21940 24290 15261 27345 24325 25981 PYRIDOXINE Pyridoxine 47400 42538 45387 9993 10311 9176 Pyrimidine Pyrimidine 59862 53939 58216 6090 3598 2892 Pyroglutamate Pyroglutamic acid 46036 37914 43022 216066 204833 203682 PYROGLUTAMIC ACID Pyroglutamic acid 827 1719 1790 5836 4338 2607 Pyrrolidine Pyrrolidine 36796 32558 34465 8214 8712 9139 Quetiapine Quetiapine 2796 1981 3165 63 51 15 Quinaldic acid Quinaldic acid 1381 2084 853 227 14 37 Quinoline; LC-tDDA; CE20 Quinoline 3137 10980 2784 93391 18301 63988 Quinoline; LC-tDDA; CE30 Quinoline 3477 6038 2952 6271 4639 4378 Quinolone 2-Hydroxyquinoline 3183334 2799152 2717992 2604 2038 2165 (R)-4-((1R_3S_5R_8S_9S_10S_13R_14S_17R)-1_3-dihydroxy-10_13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 119570 96211 96713 3721 2787 2545 (R)-4-((3R_5R_6R_7R_8R_9S_10R_12S_13R_14S_17R)-3_6_7_12-tetrahydroxy-10_13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 217808 191712 180494 2781 2676 2652 (R)-4-((3R_5R_6R_7R_8S_9S_10R_13R_14S_17R)-3_6_7-trihydroxy-10_13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 738605 626348 616339 79148 83580 58258 (R)-4-((3R_5R_6R_7S_8S_9S_10R_13R_14S_17R)-3_6_7-trihydroxy-10_13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 147908 157848 183262 12506 7158 11686 (R)-4-((3R_5R_6R_8R_9S_10R_12S_13R_14S_17R)-3_6_12-trihydroxy-10_13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 1393672 2108441 1530460 617536 561434 571145 (R)-4-((3R_5R_8R_9S_10S_12S_13R_14S_17R)-3_12-dihydroxy-10_13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoic acid 3503807 2774400 2970539 4667 4471 3660 (R)-4-((3R_5R_8S_9S_10R_13R_14S_17R)-3-hydroxy-10_13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 4361265 3609011 3763632 4250 4242 4011 (R)-4-((3R_5S_7R_8R_9S_10S_12S_13R_14S_17R)-3_7_12-trihydroxy-10_13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 73860 68535 112938 14691 9536 15368 (R)-4-((3S_5R_6S_7S_8S_9S_10R_13R_14S_17R)-3_6_7-trihydroxy-10_13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 1442962 1277842 1211565 91962 95331 92352 (R)-4-((3S_5S_7S_8R_9S_10S_13R_14S_17R)-3_7-dihydroxy-10_13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 380280 378742 449792 86 1311 708 (R)-4-((3S_5S_8R_9S_10S_12S_13R_14S_17R)-3_12-dihydroxy-10_13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 129731 79207 94861 122 349 281 (R)-4-((5S_8R_9S_10S_13R_14S_17R)-10_13-dimethyl-3_7-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 578603 471076 474592 1868 742 2744 (R)-4-((8S_9S_10R_13R_14S_17R)-10_13-dimethyl-3-oxo-2_3_8_9_10_11_12_13_14_15_16_17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 186157 144583 166351 12034 11755 11670 Raloxifene Raloxifene 2315 2297 873 32508 28936 24170 Reserpine Reserpine 2389 2906 1985 8014 8014 5188 Resibufogenin Resibufogenin 70278 56574 58004 11 103 82 RIBOFLAVIN Riboflavin 122956 93491 102760 667388 514332 513169 Roquefortine A Roquefortine A 41284 30605 30587 204 143 130 S-(5^-Adenosyl)-L-methionine S-Adenosylmethionine 3198 983 2517 5786 7785 6540 S-Adenosylhomocysteine (SAH) S-Adenosylhomocysteine 4175 1645 2033 90299 46945 75233 S-Adenosyl-homocysteine (SAH); LC-tDDA; CE30 S-Adenosylhomocysteine 12896 9642 11349 171271 159261 150394 Saikosaponin a Saikosaponin A 11 378 1110 515 106 63 Saikosaponin C 452 487 634 18757 20349 26352 Salicylic acid Salicylic acid 509 300 46 253 43 75 SARCOSINE Sarcosine 39694 41180 38513 122582 131901 130362 Sclareol Sclareol 102424 80687 82820 12400 10663 11837 Seneciphylline Seneciphylline 17943 15321 17240 1404 9052 559 Serylleucine Ser-Leu 25662 18972 17598 642 506 908 Sinomenine Sinomenine 445 1457 1723 35 19 33 SN-GLYCERO-3-PHOSPHOCHOLINE sn-Glycero-3-phosphocholine 57285 54306 54501 252046 217388 231206 Solasodin Solasodine 5079 1251 1415 503 536 520 (S)-(-)-Perillic acid Perillic acid 68701 54645 57386 7285 5924 6177 Spermidine Spermidine 68436 52987 56978 18837 22604 17420 Spermine Spermine 3491 3744 2912 13254 11824 5146 SPHINGANINE Sphinganine 26144 23297 14792 6876 8865 8777 Sphinganine (C17 base) C17 Sphinganine 121310 89185 57286 38 81 119 SPHINGOMYELIN SM 18:1;O2/18:0 30466 28783 25436 684860 685765 690237 SSR180711 317 104 332 78 424 268 Stearamide Stearamide 642 945 981 704 809 735 Stearoyl-carnitine; LC-tDDA; CE20 CAR 18:0 337446 267075 252530 114756 115018 104287 Stearoyl Ethanolamide Stearoyl-EA 1317756 1051555 1150628 551534 461472 403120 Stercobilin L-Urobilin 25284 15820 17934 172 764 279 STIGMASTA-4_22-DIEN-3-ONE Stigmasta-4,22-dien-3-one 602701 494344 443999 348 564 Suberic acid Suberic acid 29916 29928 22938 66268 57144 61594 TAG(50:1) TG 50:1 5679 3753 13356 8189 32352 32720 Taurine; LC-tDDA; CE10 Taurine 1287 4088 5600 289649 290862 97192 Taurine; LC-tDDA; CE40 Taurine 7201 18321 19428 95690 128728 310601 Taurocholate Taurocholic acid 839 2062 1712 7613 6470 6981 taurocholic acid Taurocholic acid 84102 66663 70579 874963 804353 741741 Taurodeoxycholate Taurodeoxycholic acid 66029 50855 56969 164813 134393 149172 taurodeoxycholic acid Taurodeoxycholic acid 72450 72067 59308 776606 719925 734337 taurohyodeoxycholic acid Taurohyodeoxycholic acid 45592 37391 31126 186145 190363 185107 ?-Tauromuricholic acid Tauromuricholic acid 379760 299102 348190 1398908 1222469 1249749 tauroursodeoxycholic acid Tauroursodeoxycholic acid 30443 33641 32722 179644 141423 158231 Tentoxin Tentoxin 217 328 166 50 77 155 THE 2738 2846 1885 2 90 81 THEOBROMINE Theobromine 613 175 1963 269 18 52 Thiabendazole Thiabendazole 354 270 100 100 216 243 THIAMINE Thiamine 46791 49963 53642 29628 41333 30621 Thionin Thionin 3010 2832 2299 40457 8680 7190 Threonine Threonine 8929 8958 8543 31766 31275 28136 Threonylleucine (isomer of 809_ 926) Thr-Leu 29688 26253 23344 2007 2359 2253 Thymidine; LC-tDDA; CE30 Thymidine 40221 32188 24979 1319 738 581 THYMINE Thymine 231134 197151 167548 16346 17094 16187 Thymol Thymol 15716 13102 12214 2127 1829 1947 Trachelanthine Trachelanthine 1231 1646 1399 85 44 218 Tramadol Tramadol 125 438 388 66 trans-Ferulic acid; [M+H-H2O]+ trans-Ferulic acid 775 847 740 2797 2837 2130 Traversianal Traversianal 9883 7542 4387 97783 80905 77781 Trazodone Trazodone 836 1933 968 167 8 95 TREHALOSE Trehalose 558171 583880 531474 1164071 1169367 1206481 Triacylglycerol 16:0-18:1-18:1 TG 16:0_18:1_18:1 5346 5159 13133 6889 123533 141069 Tri(butoxyethyl)phosphate Tri(butoxyethyl)phosphate 3881 1080 2693 1727 1330 2230 Tri(butoxyethyl) phosphate Tri(butoxyethyl)phosphate 35955 28905 23850 79722 65880 65861 Tributylamine Tributylamine 79910 54256 54149 59409 50038 55343 Tricin Tricin 47288 50382 44132 9 511 217 Trigonelline Trigonelline 238967 236190 239047 101290 108227 105747 Trilostane 19543 14027 14687 126 50 116 TRIMETHYLAMINE Trimethylamine 44791 48659 49203 68729 67406 63775 TRIMETHYLAMINE N-OXIDE Trimethylamine N-oxide 572 223 417 2 343 206 Tri-N-butyl phosphate Tributyl phosphate 478 87 185 196 265 301 Tripalmitin TG 16:0/16:0/16:0 7632 2627 1599 13425 14460 3572 Triphenyl phosphate (TPP) Triphenyl phosphate 4118 8943 8786 4932 4118 3933 Triphenylphosphine oxide 1847 659 1150 1407 977 4643 Tripropilamine 232582 158327 162017 234169 217549 239581 Trospium Trospium 5182 1499 2014 15 21 48 Troxipide Troxipide 309760 274348 271209 3692 3465 3313 Tryptamine Tryptamine 9830 6947 6526 1132 1183 1632 Tryptophan Tryptophan 12799 11709 13957 5609 8823 7704 Tryptophan betaine Lenticin 9013 5260 6299 405 381 19 Tyramine Tyramine 338 1288 1757 142 100 25 Tyrosine Tyrosine 2187 6645 5827 267 2871 165 URACIL Uracil 434884 269593 295050 94028 184580 60905 Uric acid Uric acid 26799 11760 19843 3459 3328 3123 UROCANATE Urocanic acid 304930 244349 266475 32947 13955 34879 Urolithin A Urolithin A 285 283 17 67 URSOCHOLIC ACID Ursocholic acid 37214 32881 30382 2598 2672 1906 URSODEOXYCHOLATE Ursodeoxycholic acid 20738 15526 16114 134337 124172 105518 Valerophenone Valerophenone 297 477 1392 12832 8869 10448 Valeryl-carnitine; AIF; CE10; CorrDec CAR 5:0 10219 7759 7480 77330 73123 65982 Valine Valine 16684 26117 14075 49874 14609 71806 Vasicinone Vasicinone 7706 10028 9999 2607 3382 2354 Velvione Velvione 16707 20291 18202 8870 8888 11047 Walleminone Walleminone 289045 232222 239237 73 748 663 Xanthine Xanthine 122097 90674 89989 86706 95053 82332 Xanthosine Xanthosine 42182 35477 34956 384817 332779 333538 Xanthoxylin Xanthoxylin 685 335 431 495 216 575 Xanthurenic acid Xanthurenic acid 3478 1786 2321 191 125 444 y-Linolenic acid gamma-Linolenic acid 59871 51837 43854 45514 43033 42776 (Z)-3-(4-hydroxyphenyl)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide 58975 49178 49455 41 6 (Z)-5_8_11-trihydroxyoctadec-9-enoic acid 257836 215521 222746 4708 5007 3875 Zearalenone Zearalenone 47 102 307 52 30 155