metabolite_name S00027596 S00027597 S00027598 S00027599 S00027600 S00027601 S00027602 S00027603 S00027604 S00027605 1-METHYLURIC ACID (M-H)- 5553 27717 1-METHYLXANTHINE (M-H)- 28466 27782 84013 43966 16:0 LYSO PC (M+Cl)- 12335 134620 326961 19043 9264 23950 61306 10895 115315 8756 16:0-18:0 PC (M+Cl)- 6530 18:0 LYSO-PE (M-H)- 27611 28464 86293 26360 18394 46637 33175 21297 156814 18909 2-DEOXY-D-GLUCOSE (M+Cl)- 346642 427598 95686 546169 29173 21194 729305 29707 64920 483146 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)- 262040 145376 70150 211821 44189 572792 55898 97509 328456 24:0 SM (D18:1/24:0) (M+Cl)- 23321 25822 4264 13626 6618 3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)- 30812 42368 12116 88602 222458 11367 47427 93116 3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)- 15157 1712 15032 10726 3-METHYLXANTHINE (M-H)- 63751 19252 26080 27782 84013 43966 4-ACETAMINOPHEN SULFATE (M-H)- 125170 232365 26683 1141293 172051 4-NITROPHENOL (M-H)- 4205 4-PYRIDOXIC ACID (M-H)- 13105 5-AMINOPENTANOIC ACID (M-H)- 9648 5-HYDROXY OMEPRAZOLE (M-H)- 96742 82509 96398 71832 45232 34119 68149 42230 39960 112385 5-HYDROXYTRYPTOPHAN (M-H)- 10460 6013 5787 4984 5-OXOPROLINE (M-H)- 312354 1006497 83257 1614121 28372 47637 414440 30287 96458 2299135 ACETAMINOPHEN (TN TYLENOL) (M-H)- 83031 ADENOSINE (M+Cl)- 49642 13425 5227 8894 14993 12723 ADIPIC ACID (M-H)- 37885 40774 28618 22825 41580 37416 ALLANTOIN (M-H)- 29852 75543 8344 4280 32085 23121 ALPHA-HYDROXYISOBUTYRIC ACID (M-H)- 40461 171725 68582 162997 108390 21146 50476 170189 ARACHIDIC ACID (M-H)- 8627 14163 13445 8808 7752 6432 5599 10582 7757 7696 ARACHIDONIC ACID (M-H)- 488612 509611 1893105 289328 232510 353122 310131 255180 679785 288908 AZELAIC ACID (M-H)- 12463 8419 BEHENIC ACID (M-H)- 3569 6147 6671 3210 2777 3429 3392 5994 2713 BILIVERDIN (M-H)- 61331 11106 CHOLIC ACID (M+Cl)- 1523 7869 2361 CHOLIC ACID (M-H)- 11862 40787 12735 5142 2124 2617 CIS-11-EICOSENOIC ACID (M-H)- 16324 87035 223613 41904 8229 11772 11446 25651 157168 35278 CITRIC ACID (M-H)- 218207 256432 40935 1006486 270226 536756 73157 875232 CITRULLINE (M-H)- 5025 17303 2945 11693 CORTICOSTERONE (M+Cl)- 8025 2382 5551 7475 CORTISOL (M+Cl)- 8122 54417 82920 31533 12414 8829 11867 9802 49222 52034 CORTISONE (M+Cl)- 29462 22845 27249 10485 6273 10781 18776 7495 13581 22330 CREATINE (M-H)- 25249 11617 4756 7331 7714 CYSTINE (M-H)- 4532 1385 3993 3926 DEHYDROASCORBIC ACID (M-H)- 24968 32416 DEHYDROEPIANDROSTERONE SULFATE (M-H)- 12607 1913447 78164 122071 6657 4664 189809 DEOXYCHOLIC ACID (M+Cl)- 17448 3694 3823 DEOXYCHOLIC ACID (M-H)- 67783 6759 11948 DOCOSAHEXAENOIC ACID (M-H)- 158634 375897 449676 173036 107689 170368 119904 110343 254988 195029 DUMP (M-H)- 16680 19780 12257 23323 EPIBRASSINOLIDE [ISTD] (M+Cl)- 1073606 1070508 1135719 1061484 1098356 1119588 1117548 1107526 1091489 1098210 ERUCIC ACID (M-H)- 5537 8566 7637 6113 4166 8797 2248 7989 14724 3427 GERANYLGERANYL DIPHOSPHATE (M-H)- 1432 7205 9173 4496 2440 2523 1306 9790 GLUCONIC ACID (M-H)- 6397 8208 6232 5072 28914 GLUCOSE (M+Cl)- 337590 7423916 1000766 1040125 47954 44776 192132 167669 683565 6291266 GLUTAMIC ACID (M-H)- 13725 15331 9608 110976 GLUTAMINE (M-H)- 4267 19100 6815 11616 GLUTARIC ACID (M-H)- 17320 23310 GLYCEROL MYRISTATE (M+Cl)- 4099 GLYCOCHOLIC ACID (M-H)- 4994 50992 32474 40646 17112 1754 23018 28614 GLYCOLITHOCHOLIC ACID (M-H)- 13322 GUANOSINE (M+Cl)- 2422 GUANOSINE (M-H)- 10905 HEPTADECANOIC ACID (M-H)- 28048 66049 61415 59261 47413 23826 24869 28195 47277 59555 HEXACOSANOIC ACID (M-H)- 2119 3709 3125 3271 1283 HIPPURIC ACID (M-H)- 26964 231357 47305 175654 66360 356949 16727 155666 250342 HOMOVANILLIC ACID (2M-H)- 10463 6692 5963 6192 7940 11394 5188 14828 5937 6680 HYODEOXYCHOLIC ACID (M-H)- 175711 186370 145054 279381 279598 27461 184903 170637 106845 260078 HYPOXANTHINE (M-H)- 75571 IBUPROFEN CARBOXYLIC ACID (2M-H)- 16219 IBUPROFEN CARBOXYLIC ACID (M+Cl)- 8481 IBUPROFEN CARBOXYLIC ACID (M-H)- 12217 INOSINE (M-H)- 5570 7436 510637 2981 4546 34113 INOSINE 5'-DIPHOSPHATE (M-H)- 7444 3356 10542 INOSINE 5'-PHOSPHATE (M-H)- 3851 6446 ISOCITRIC ACID (M-H)- 113002 113790 473141 16339 159712 581572 ISOLEUCINE (M-H)- 316466 124686 110385 KYNURENINE (M-H)- 36504 9467 2420 L-ARGININE (M-H)- 4585 3269 L-CARNITINE (M+Cl)- 5681 18625 2942 9681 L-HISTIDINE (M-H)- 16449 17561 16047 17473 L-METHIONINE SULFOXIMINE (M-H)- 74844 152664 11741 31087 133219 2617 53163 111936 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- 923316 989247 1010204 960072 969084 924632 1002298 903539 888912 999334 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 178054 184722 194029 161983 189055 171609 159576 169093 163150 168542 LAURIC ACID (M-H)- 13736 20707 22018 10087 9849 9358 9135 7603 11764 14743 LIGNOCERIC ACID (M-H)- 5507 16830 10986 6672 4739 3549 9818 4408 14130 6503 LINOLEIC ACID (M-H)- 194825 1743520 2317048 1277880 136004 204231 160770 399895 1531354 1208825 LYSINE (M-H)- 2510 MIMOSINE (M-H)- 1243 MYRISTIC ACID (M-H)- 123560 167108 200068 125944 88359 91514 88755 89760 120019 133875 MYRISTOLEIC ACID (M-H)- 12708 21684 4036 5913 N-ACETYL-ASPARTIC ACID (M-H)- 7039 4857 11100 N-ACETYL-D-GLUCOSAMINE (M+Cl)- 26321 31222 156562 30008 40038 67084 107595 44868 N-ACETYL-DL-METHIONINE (M-H)- 41881 37270 41899 30650 28205 24009 17987 21256 19902 21559 N-ACETYL-L-ALANINE (M-H)- 40126 89257 13264 105096 118867 7777 34754 116254 N-ACETYL-L-LEUCINE (M-H)- 13348 4785 7717 N-ACETYL-L-PHENYLALANINE (M-H)- 4400 N-ACETYLGLYCINE (M-H)- 22421 53712 26008 20284 21742 N-ACETYLNEURAMINIC ACID (M-H)- 1156 4319 1518 12382 2626 3870 N-AMIDINO-ASPARTIC ACID (M+Cl)+[-H2O] 7457 12286 NAPROXEN (M-H)- 6495 NERVONIC ACID (M-H)- 1485 43145 3876 8670 3403 10348 5131 O-SUCCINYL-L-HOMOSERINE (M-H)- 9580 17179 2119 29069 9812 35724 OLEIC ACID (M-H)- 652298 2348885 3988591 1589019 520717 598844 545940 915526 2152238 1371739 OLEOYL-GLYCEROL (M+Cl)- 339048 OXALOACETIC ACID (M-H)-[-H2O] 666198 721386 688684 663823 670430 464324 528720 704166 575577 653844 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (2M-H)- 103105 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M-H)- 52790 145814 1495930 83639 PALMITIC ACID (M-H)- 547515 883266 795065 746953 554121 481644 476021 705293 543044 658016 PALMITOLEIC ACID (M-H)- 87035 521195 667116 287649 64400 92366 65068 92345 256389 166521 PANTOTHENIC ACID (M-H)- 20672 10780 11133 21868 13631 PHENYLALANINE (M-H)- 394815 655414 71447 589660 27762 11819 765040 PHYTANIC ACID (M-H)- 4859 21075 10874 14019 3735 3806 3174 4239 6594 6458 PIMELIC ACID (M-H)- 6017 PROSTAGLANDIN E2 (M+Cl)- 1436 RAFFINOSE (M+Cl)- 9691 11310 8795 6014 9510 6602 RIBOSE (M+Cl)- 4705 17171 SALICYLURIC ACID (M-H)- 5832 SEBACIC ACID (M-H)- 8228 8349 8405 11172 5780 9464 SERINE (M-H)- 3589 STACHYOSE (M+Cl)- 1835 1700 STEARIC ACID (M-H)- 636971 731108 651389 705522 637480 539426 487651 764163 643498 664850 SUBERIC ACID (M-H)- 23942 23902 22819 18602 9832 28773 10287 28757 SUCCINIC ACID (M-H)- 68716 165801 263895 137351 35979 19109 207167 39121 61322 245336 SUCROSE (M+Cl)- 20778 25736 61308 35356 2755 3074 39106 19737 21713 TAURINE (M-H)- 12189 THEOPHYLLINE (M-H)- 24579 24887 37925 36714 95509 105392 62709 100065 THYROXINE (M-H)- 5378 TRICARBALLYLIC ACID (M-H)-[-H2O] 33228 5101 TRICOSANOIC ACID (M-H)- 2459 1876 1714 4274 TRIDECANOIC ACID (M-H)- 2520 TRYPTOPHAN (2M-H)- 9656 24023 8669 14509 TRYPTOPHAN (M-H)- 439430 675445 163518 421234 116105 124813 137364 105004 105503 544991 TYROSINE (M-H)- 230730 166755 45150 216348 12438 10341 5986 306999 UDP-N-ACETYL-D-GALACTOSAMINE (M-H)- 4560 URACIL (M-H)- 14387 URIC ACID (M-H)- 359641 3074631 93323 2188828 289733 108736 4126216 358688 775182 3244701 URIDINE (M+Cl)- 23747 44628 363038 13484 77733 URIDINE (M-H)- 243270 20954 VALINE (M-H)- 9648 XANTHINE (M-H)- 81340 12360 89162 XANTHOSINE (M-H)- 17488 ZEATIN [ISTD] (M+Cl)- 334732 343755 355816 338745 340742 434296 324300 289610 359987 329137 ZEATIN [ISTD] (M-H)- 204700 204961 202114 194410 209771 196460 176820 175602 196571 183038 metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type 1-METHYLURIC ACID (M-H)- 182.0437 2.181 69726 1-METHYLXANTHINE (M-H)- 166.0484 2.526 80220 16:0 LYSO PC (M+Cl)- 495.3339 22.249 460602 16:0-18:0 PC (M+Cl)- 761.6024 25.409 18631368 18:0 LYSO-PE (M-H)- 481.3182 22.655 9547068 2-DEOXY-D-GLUCOSE (M+Cl)- 164.0678 0.664 439268 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)- 118.0629 3.515 853180 24:0 SM (D18:1/24:0) (M+Cl)- 814.6934 27.749 44260127 3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)- 182.0574 3.826 440177 3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)- 162.0505 1.555 1662 3-METHYLXANTHINE (M-H)- 166.0485 2.391 70639 4-ACETAMINOPHEN SULFATE (M-H)- 231.0198 2.401 83939 4-NITROPHENOL (M-H)- 139.0266 7.009 980 4-PYRIDOXIC ACID (M-H)- 183.0527 1.857 6723 5-AMINOPENTANOIC ACID (M-H)- 117.0771 0.734 138 5-HYDROXY OMEPRAZOLE (M-H)- 361.1091 12.184 119560 5-HYDROXYTRYPTOPHAN (M-H)- 220.083 1.81 439280 5-OXOPROLINE (M-H)- 129.0426 1.173 7405 ACETAMINOPHEN (TN TYLENOL) (M-H)- 151.063 3.054 1983 ADENOSINE (M+Cl)- 267.0959 1.644 60961 ADIPIC ACID (M-H)- 146.0577 3.565 196 ALLANTOIN (M-H)- 158.0418 0.64 439714 ALPHA-HYDROXYISOBUTYRIC ACID (M-H)- 104.0475 1.735 440873 ARACHIDIC ACID (M-H)- 312.3027 23.599 10467 ARACHIDONIC ACID (M-H)- 304.2408 22.692 444899 AZELAIC ACID (M-H)- 188.1044 10.811 2266 BEHENIC ACID (M-H)- 340.3338 24.121 8215 BILIVERDIN (M-H)- 582.2495 18.492 5280353 CHOLIC ACID (M+Cl)- 408.2872 20.487 221493 CHOLIC ACID (M-H)- 408.2873 20.489 221493 CIS-11-EICOSENOIC ACID (M-H)- 310.2871 23.253 5282768 CITRIC ACID (M-H)- 192.0268 1.007 311 CITRULLINE (M-H)- 175.0941 0.621 9750 CORTICOSTERONE (M+Cl)- 346.2144 15.498 5753 CORTISOL (M+Cl)- 362.2094 13.913 5754 CORTISONE (M+Cl)- 360.1938 13.481 222786 CREATINE (M-H)- 131.0685 0.641 586 CYSTINE (M-H)- 240.0218 0.646 6857538 DEHYDROASCORBIC ACID (M-H)- 174.0158 0.819 440667 DEHYDROEPIANDROSTERONE SULFATE (M-H)- 368.1669 15.207 12594 DEOXYCHOLIC ACID (M+Cl)- 392.2934 21.733 222528 DEOXYCHOLIC ACID (M-H)- 392.2932 21.741 222528 DOCOSAHEXAENOIC ACID (M-H)- 328.2406 22.678 445580 DUMP (M-H)- 308.041 0.941 65063 EPIBRASSINOLIDE [ISTD] (M+Cl)- 480.3459 19.924 115196 ERUCIC ACID (M-H)- 338.3185 23.668 5281116 GERANYLGERANYL DIPHOSPHATE (M-H)- 450.1869 23.237 447277 GLUCONIC ACID (M-H)- 196.0576 0.623 10690 GLUCOSE (M+Cl)- 180.0633 0.629 5793 GLUTAMIC ACID (M-H)- 147.0524 0.63 33032 GLUTAMINE (M-H)- 146.0681 0.599 5961 GLUTARIC ACID (M-H)- 132.042 2.042 743 GLYCEROL MYRISTATE (M+Cl)- 302.2502 22.145 79050 GLYCOCHOLIC ACID (M-H)- 465.3088 19.008 10140 GLYCOLITHOCHOLIC ACID (M-H)- 433.3187 21.597 115245 GUANOSINE (M+Cl)- 283.0912 1.795 6802 GUANOSINE (M-H)- 283.0941 1.795 6802 HEPTADECANOIC ACID (M-H)- 270.2556 22.997 10465 HEXACOSANOIC ACID (M-H)- 396.3963 25.784 10469 HIPPURIC ACID (M-H)- 179.0579 4.824 464 HOMOVANILLIC ACID (2M-H)- 182.0585 5.749 1738 HYODEOXYCHOLIC ACID (M-H)- 392.2953 22.872 5283820 HYPOXANTHINE (M-H)- 136.0384 1.059 790 IBUPROFEN CARBOXYLIC ACID (2M-H)- 236.1052 13.094 10444113 IBUPROFEN CARBOXYLIC ACID (M+Cl)- 236.1044 13.088 10444113 IBUPROFEN CARBOXYLIC ACID (M-H)- 236.1047 13.092 10444113 INOSINE (M-H)- 268.0801 1.803 6021 INOSINE 5'-DIPHOSPHATE (M-H)- 428.0168 0.735 6831 INOSINE 5'-PHOSPHATE (M-H)- 348.0432 0.938 8582 ISOCITRIC ACID (M-H)- 192.0263 0.726 5318532 ISOLEUCINE (M-H)- 131.0937 1.591 6306 KYNURENINE (M-H)- 208.0815 2.208 161166 L-ARGININE (M-H)- 174.111 0.592 6322 L-CARNITINE (M+Cl)- 161.102 0.621 10917 L-HISTIDINE (M-H)- 155.069 0.586 6274 L-METHIONINE SULFOXIMINE (M-H)- 180.06 0.629 89034 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- 206.0839 3.694 16217285 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 138.0445 5.257 227 LAURIC ACID (M-H)- 200.1773 21.776 3893 LIGNOCERIC ACID (M-H)- 368.3654 24.822 11197 LINOLEIC ACID (M-H)- 280.2408 22.709 5280450 LYSINE (M-H)- 146.1049 0.515 5962 MIMOSINE (M-H)- 198.0664 0.667 440473 MYRISTIC ACID (M-H)- 228.2089 22.446 11005 MYRISTOLEIC ACID (M-H)- 226.1928 22.061 5281119 N-ACETYL-ASPARTIC ACID (M-H)- 175.0467 0.945 65065 N-ACETYL-D-GLUCOSAMINE (M+Cl)- 221.0902 0.639 446101 N-ACETYL-DL-METHIONINE (M-H)- 191.0606 4.105 448580 N-ACETYL-L-ALANINE (M-H)- 131.0578 1.484 88064 N-ACETYL-L-LEUCINE (M-H)- 173.1044 7.213 75619 N-ACETYL-L-PHENYLALANINE (M-H)- 207.0888 7.766 74839 N-ACETYLGLYCINE (M-H)- 117.0427 0.898 1097 N-ACETYLNEURAMINIC ACID (M-H)- 309.1047 0.651 444885 N-AMIDINO-ASPARTIC ACID (M+Cl)+[-H2O] 175.0606 0.731 439918 NAPROXEN (M-H)- 230.0938 15.816 156391 NERVONIC ACID (M-H)- 366.3491 24.196 5281120 O-SUCCINYL-L-HOMOSERINE (M-H)- 219.0735 0.921 439406 OLEIC ACID (M-H)- 282.2564 22.913 445639 OLEOYL-GLYCEROL (M+Cl)- 356.2978 22.702 5319879 OXALOACETIC ACID (M-H)-[-H2O] 132.0035 0.545 970 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (2M-H)- 327.0953 2.239 83944 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M-H)- 327.0953 2.243 83944 PALMITIC ACID (M-H)- 256.2406 22.833 985 PALMITOLEIC ACID (M-H)- 254.2246 22.571 445638 PANTOTHENIC ACID (M-H)- 219.1098 3.286 6613 PHENYLALANINE (M-H)- 165.0783 2.556 6140 PHYTANIC ACID (M-H)- 312.302 23.262 10380830 PIMELIC ACID (M-H)- 160.0727 5.725 385 PROSTAGLANDIN E2 (M+Cl)- 352.2196 16.848 5280360 RAFFINOSE (M+Cl)- 504.1681 0.657 439242 RIBOSE (M+Cl)- 150.0531 0.637 5779 SALICYLURIC ACID (M-H)- 195.053 6.26 10253 SEBACIC ACID (M-H)- 202.1203 13.035 5192 SERINE (M-H)- 105.0439 0.598 617 STACHYOSE (M+Cl)- 666.2186 0.656 439531 STEARIC ACID (M-H)- 284.2718 23.182 5281 SUBERIC ACID (M-H)- 174.0885 8.314 10457 SUCCINIC ACID (M-H)- 118.0265 1.293 1110 SUCROSE (M+Cl)- 342.1156 0.648 5988 TAURINE (M-H)- 125.015 0.6 1123 THEOPHYLLINE (M-H)- 180.0641 4.42 2153 THYROXINE (M-H)- 776.6865 16.272 5819 TRICARBALLYLIC ACID (M-H)-[-H2O] 176.0299 1.239 14925 TRICOSANOIC ACID (M-H)- 354.3494 24.446 17085 TRIDECANOIC ACID (M-H)- 214.1923 22.154 12530 TRYPTOPHAN (2M-H)- 204.0891 3.691 6305 TRYPTOPHAN (M-H)- 204.0893 3.697 6305 TYROSINE (M-H)- 181.0733 1.338 6057 UDP-N-ACETYL-D-GALACTOSAMINE (M-H)- 607.0811 0.87 23724461 URACIL (M-H)- 112.0265 0.92 1174 URIC ACID (M-H)- 168.028 0.974 1175 URIDINE (M+Cl)- 244.0695 1.334 6029 URIDINE (M-H)- 244.0688 1.335 6029 VALINE (M-H)- 117.0771 0.825 6287 XANTHINE (M-H)- 152.0329 1.228 1188 XANTHOSINE (M-H)- 284.0758 2.289 64959 ZEATIN [ISTD] (M+Cl)- 219.1117 3.752 449093 ZEATIN [ISTD] (M-H)- 219.1118 3.768 449093