metabolite_name S00020367 S00020368 S00020369 S00020370 S00020371 S00020372 S00020373 S00020374 S00020375 S00020376 S00020377 S00020378 S00020379 S00020380 S00020381 S00020382 S00020383 S00020384 S00020385 S00020386 S00020387 S00020388 S00020389 S00020390 S00020391 S00020392 S00020393 S00020394 S00020395 S00020396 S00020397 S00020398 S00020399 S00020400 S00020401 S00020402 S00020403 S00020404 S00020405 S00020406 S00020407 S00020408 S00020409 S00020410 S00020411 S00020412 S00020413 S00020414 S00020415 S00020416 S00020417 S00020418 S00020419 S00020420 S00020421 S00020422 S00020423 S00020424 S00020425 S00020426 ARACHIDONIC ACID (M-H)- 2725087 1624891 1832813 231213 121886 277292 1276098 979968 494891 158092 255566 220400 1018952 2290831 1893261 173400 209933 214816 364186 1257751 571321 158215 165517 105377 783589 532531 779996 164812 114518 155846 1095877 1975447 2290783 222352 192148 131328 1942708 3237494 2740578 71451 174766 62574 1409062 830622 1323311 202670 202661 84617 780634 944845 785460 231773 96454 97870 386350 759411 761122 238426 241823 263071 SUBERIC ACID (M-H)- 11820 9398 18586 6782 17886 9046 9183 8716 11941 10961 13433 10048 12857 12691 13196 8582 4780 6771 14868 1551 5033 8774 9439 7834 11035 19483 8812 15730 8010 PHYTANIC ACID (M-H)- 231752 175139 187747 4003 2209 2544 280915 73692 28023 4411 2502 1634 47563 311350 326848 2497 1988 2135 9766 196656 123434 2588 2059 1507 86372 70365 69206 2261 1980 119326 220083 207160 2472 1722 1573 130383 397018 204643 1897 1011 230927 79589 103387 1705 2179 2093 103824 136282 131706 2198 1894 2199 23000 113684 81587 2606 3462 2907 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)- 825521 1432654 1010364 55086 34873 31564 580050 903719 694031 9283 28255 16407 655111 625775 375217 18060 12933 14646 642576 640969 641633 23020 24026 23965 936310 1151809 1085672 28712 27713 61413 548567 623555 642726 37486 39400 15014 929040 731121 887624 9093 39239 6859 645539 451021 601532 22059 24687 897186 731019 830927 31473 26608 39345 908383 573743 885669 62778 42039 40405 THEOPHYLLINE (M-H)- 33053 44695 39142 7577 8462 6770 51916 27546 1905 8318 4977 10063 11608 32620 34393 30955 6930 2658 15859 8112 5214 9834 54728 29041 65855 15611 9154 8347 8859 17252 23156 6362 PANTOTHENIC ACID (M+Cl)- 117407 14321 18690 3528 17162 6621 9140 8517 13614 20726 10526 18250 12422 47977 14284 35981 10618 3337 40640 2343 38355 142676 34554 464546 17177 13827 33388 29624 46721 CIS-11-EICOSENOIC ACID (M-H)- 1216259 1537272 677953 31507 6516 16195 871777 333648 70780 29329 23724 15349 244040 2324946 1717774 17678 20594 19589 27825 1401221 408083 10435 10142 7802 569262 485062 582134 9868 10396 12256 348266 1066548 705793 16579 7512 4825 402674 1495820 551266 3320 8688 2589 1130952 507490 729678 8231 5982 4630 338179 567388 410478 12642 7625 7779 145253 917617 650087 23518 37180 35156 18:0 LYSO-PE (M-H)- 1081084 388724 279672 123702 70711 78115 527451 119792 85759 58778 152283 86712 159137 1113762 1655754 95557 112387 71496 64474 716323 189919 165669 145186 103663 247439 127580 181366 130178 141844 185330 159111 290810 435114 109511 156082 109232 364022 702945 473925 60874 145590 31952 537854 202968 370102 83109 151213 77676 174897 227341 283551 100280 107122 156860 85596 515739 258437 134313 126032 102841 PHENYLALANINE (M-H)- 220640 182007 143618 31587 13476 20338 218840 179370 236779 7783 21446 17071 156763 216359 226198 14628 11494 14369 189662 200081 181995 24649 25593 23550 138975 129444 120479 18397 13376 24822 116326 171571 195680 17912 26240 12964 162282 104469 136412 6074 22511 5016 180491 155145 180912 23372 25542 13213 161494 163834 138820 21028 17867 22249 166494 214638 185264 40204 27923 43912 ERUCIC ACID (M-H)- 30604 34047 21851 16218 7756 11896 21782 20676 11869 15205 16010 9581 16631 28762 30504 9567 10875 10916 6941 29775 20356 7844 7813 6476 21832 20959 28874 7875 7215 8603 17410 18337 15057 12338 8273 8824 18118 29585 18542 2533 8599 20633 18500 25152 7276 8821 6377 18066 20469 21319 10259 10968 7549 16315 25325 29522 10014 13136 11933 CITRAMALIC ACID (M-H)- 153677 92644 99002 29336 110099 76613 164152 68699 128120 128015 97593 110958 58505 75944 100327 81435 14827 25173 138015 123823 220780 193377 174707 324711 123868 83879 107836 41150 84803 111398 80761 7891 73617 93075 44938 14336 27580 MYRISTIC ACID (M-H)- 223428 248817 272934 18455 35990 38425 189144 219397 127680 31380 41069 26716 200736 674931 299989 45356 27604 34131 109136 353494 150661 27017 30218 34965 275027 217182 220603 37582 34666 24859 203703 399742 237944 31901 27929 29838 225537 307197 212008 29307 30572 24289 395535 367053 603155 37798 25266 28794 200429 219714 202428 17216 31382 32403 139756 209198 173335 33082 26943 30179 TYROSINE (M-H)- 22286 17321 15306 5136 3092 5014 35499 18692 34302 3131 5274 18315 36788 32260 5087 3332 15576 17387 14248 3377 2872 3778 16322 12000 10804 3886 4716 19482 19197 20024 4656 2799 16223 11576 15893 3282 4069 2756 16366 18317 20864 2344 5620 2693 18616 18242 21497 3939 4176 5222 15780 30146 20602 5319 7215 5798 BENZOIC ACID (M-H)- 29247 12706 21505 35196 23537 18016 23438 20576 27312 14563 20999 26896 23353 28536 18597 31589 21939 18185 7644 9449 7645 19727 26934 44553 21201 14566 17475 20042 29392 27941 27882 36377 29069 21515 33110 16737 29063 25649 24002 10154 23866 13495 23081 18409 20991 44845 23550 26722 16272 17399 14153 28936 26851 34075 10832 16558 10807 27575 41770 30761 ADIPIC ACID (M-H)- 13286 8828 18246 16225 23311 18196 21707 20361 19684 15830 7423 18093 35788 28629 30738 19427 21882 16337 27785 16644 12672 21730 23482 22035 8964 12382 10804 23815 15179 17469 14151 10276 12265 21006 15226 17995 30222 24758 17932 3176 18546 2735 29393 32915 34718 17510 20070 20044 13821 12789 17923 16937 18669 22222 24483 2070 18318 17650 20620 2508 HIPPURIC ACID (M-H)- 353596 430986 317210 258196 365802 231894 456364 81365 369830 349462 274508 525772 192521 120200 228755 486527 115726 177615 175162 194096 285370 245802 430848 368459 200887 180266 406663 354544 63596 116172 STEARIC ACID (M-H)- 5084158 4444078 4612426 997516 639441 744207 3561043 1579450 748746 968542 712648 669844 1056451 5224498 3916894 735883 673221 569673 684372 4387706 1551157 664769 459375 553704 2021739 1506400 1916151 619750 547445 346635 2304428 4650324 3181901 622767 527575 539125 2538047 5336417 3165758 375897 541628 219323 2812540 1499610 2107173 444217 536958 453179 2357468 2792804 2621780 610403 827473 470986 985417 3126179 2211742 493635 1151319 853012 BILIVERDIN (M-H)- 22942 12949 8514 10912 10770 8623 12147 5969 6258 9376 8138 20650 7548 7670 10061 16193 13243 10703 9985 10728 11172 4369 4229 5509 5519 3823 3187 2857 HEPTADECANOIC ACID (M-H)- 129346 128277 111536 36053 23785 34255 112570 46353 38913 31381 25833 28336 53651 195155 143392 34930 34505 29440 22288 136079 46212 32468 25396 26618 79298 59127 70289 28335 31116 20478 57501 107967 116444 34068 22321 26698 111199 218663 135484 23552 29972 15049 132690 78502 105675 25313 26593 23386 90285 104619 88004 30359 32541 31690 44819 96066 82522 27896 36503 27723 INOSINE 5'-PHOSPHATE (M-H)- 178799 221378 442027 405910 403270 270324 428407 498911 186303 250497 435418 264911 607969 391034 364501 435076 282326 281471 485654 477640 428733 585334 387355 209096 435921 286913 255136 95394 629737 126148 CORTISONE (M+Cl)- 59386 47520 24448 11012 4867 8544 39277 54406 45488 4177 9629 6810 48117 37027 57727 6765 7372 9897 42501 27384 27490 6831 10446 6375 60182 55251 44118 6080 4939 10159 51033 48380 50372 8110 12641 5825 55993 58993 52015 2985 10730 3230 38703 37395 39476 5287 9439 4379 50192 47850 41466 9200 8532 10771 40299 47583 44065 13147 8624 10951 LIGNOCERIC ACID (M-H)- 2578 2820 3684 4419 4336 3362 3333 2849 2567 7038 2659 5255 1836 2827 2147 10448 2631 4277 1728 3025 3693 3899 2834 4174 2835 1980 2102 2387 4123 2176 3343 3396 3714 2547 2268 2420 4353 4511 4013 2737 3984 1771 2926 3128 3962 1728 1387 2570 3580 3556 4111 3305 3335 7335 2223 4040 3034 2034 3545 2028 TRICOSANOIC ACID (M-H)- 3261 3026 4945 4995 3047 2024 7080 2302 3175 2927 2611 2478 2387 2470 2321 6460 1873 2962 1449 2610 2151 1702 1823 3462 2757 4590 2365 3511 1747 HYODEOXYCHOLIC ACID (M-H)- 386938 246909 351114 98036 1827203 434983 604344 169757 171515 1294774 211969 149106 922486 318469 712418 407360 366073 173055 104507 268551 207361 167255 784657 671139 711846 46539 716350 420382 705233 91975 4-PYRIDOXIC ACID (M-H)- 100094 71537 48675 51254 53365 69547 46933 39089 82696 159402 124718 118349 68757 68520 55904 33229 39875 68306 98991 100336 86419 54382 103305 103324 74620 79851 78899 72553 133393 118646 NERVONIC ACID (M-H)- 60630 47878 32958 11291 6126 10175 35165 34648 18225 4900 12354 7379 24288 47057 48828 7576 7595 15302 14746 65668 37598 8046 6425 6702 25978 22129 29268 5987 3104 4799 27025 28096 28071 14145 4738 6313 33826 63310 38106 1749 6309 2067 32494 36151 42712 7389 6146 4377 31762 30823 32051 5954 8177 2992 23006 38232 40791 10152 15283 10804 4-HYDROXYBENZOIC ACID (M-H)- 35344 83067 35635 3638 4782 41620 64331 70172 100957 37398 242108 3531 3316 80692 57982 47709 2669 13944 38051 146419 196684 5755 28211 76397 50034 24950 55000 14640 208456 159212 131550 182069 148418 114128 11600 14919 142853 68430 68353 DEHYDROASCORBIC ACID (M-H)- 164371 86231 96678 144731 164391 157483 140415 258807 204962 69457 191803 146839 170157 179826 187257 145918 145504 134289 239775 142328 167128 143958 182007 177702 123179 139058 133408 132862 143932 106248 5-OXOPROLINE (M-H)- 276319 228323 110413 568309 187039 220372 253636 192205 197853 435393 138130 233615 349347 261191 237813 243773 152222 148821 235790 66246 226915 383762 373584 225837 233038 658617 311603 363281 182006 CITRIC ACID (M-H)- 1573543 2097594 3034337 54728 11571 100890 2401375 2004768 2438919 84397 67218 63771 2136165 2749649 1993569 115165 230410 11826 2744446 2327813 1628697 33422 123967 60647 3257802 2548546 2324768 138226 117271 128037 2973789 7566512 2430942 183354 81139 104947 1929237 2472563 1411860 40815 169081 24919 2261005 2316995 2505619 131700 155222 78985 1463796 1823866 2166415 120897 132060 106372 1969676 1622286 2049349 53457 160400 38464 SUCCINIC ACID (M-H)- 44714 24670 76459 492184 173020 748776 34138 39870 49760 70653 2090499 689680 30237 68224 41732 536153 418452 1472324 33889 28007 49998 939227 1291063 581628 40233 40609 37061 354739 297954 870958 47842 60432 103700 1730861 1182517 1824822 77198 47496 64928 200624 596928 51774 72543 29437 36556 668358 1688510 951173 35096 45548 48359 758044 1851735 1395361 18526 30285 28957 792960 450860 754712 URIDINE (M-H)- 53860 78980 38969 17333 24087 62874 35316 12435 18073 14341 59805 35960 33615 26933 27814 21361 19495 31182 20812 15306 13959 28933 50337 49590 39571 9287 17623 33119 37951 58734 20848 4615 76009 55692 36635 6844 14946 21962 31934 27798 30408 22811 11331 3501 33191 37475 34284 45166 12797 22004 25061 33984 44084 44103 51061 32415 ARACHIDIC ACID (M-H)- 30869 30799 23202 16098 13430 17170 16520 17165 10127 21687 16181 12974 12775 30587 27514 16277 17550 14399 7185 33076 22248 13152 9889 9353 15964 15689 21412 11511 10331 6580 19468 17653 13685 14756 8016 12242 22315 38476 20467 8418 10881 4381 20009 21858 29835 9949 11691 9746 21595 24539 27373 11862 18600 9785 13276 29902 25086 9627 20595 15577 TRANS-ACONITIC ACID (M-H)- 483272 440878 455413 29687 369821 464035 528645 29945 23041 457058 694549 581329 41050 69295 25572 493312 484784 381298 21151 39479 22502 574450 603688 406156 34583 38879 60259 534669 402143 414869 72912 55587 50226 542237 631050 444115 32083 79299 364901 626661 443939 35942 100365 43570 438172 298517 313901 54106 97244 52877 587525 524913 309662 42289 48766 43587 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- 340936 307555 245758 457542 629308 686366 237608 290603 270938 626109 575990 530196 256390 280738 302148 493301 509925 547974 225347 257650 241069 580083 520218 545538 255771 231682 258325 633502 468547 450211 257758 243196 270727 547310 466794 610149 253059 209676 252148 45457 557719 52366 274415 252499 271255 534471 552115 628546 265935 274195 253407 527970 643717 429695 257975 259071 260886 491420 571906 TRYPTOPHAN (M-H)- 2319558 1973053 1583595 1433320 1370326 1443842 1321526 1267984 1714776 1145098 1221150 1237508 1439945 1154810 1266544 1240198 1262004 1482069 1627368 1119345 1473319 1604729 1373718 1510291 1516337 1451156 1452033 1563909 1817013 1615944 DOCOSAHEXAENOIC ACID (M-H)- 1232394 766621 787587 25860 15255 31215 566440 577779 204667 15886 29683 12298 629040 1561412 1281859 10659 51671 44693 275693 1082062 391527 26540 23038 12252 751296 602138 854786 33200 16754 19265 673582 1307084 1170288 65075 26547 24782 576749 949286 724662 7883 14319 8102 806668 395131 618024 25273 24343 12637 532778 633730 482142 34599 18771 192639 352293 379061 24755 28542 36785 16:0 LYSO PC (M+HCOO)- 592722 469204 383290 35007 17528 19687 445549 273851 242976 9655 31181 31747 285971 564400 635796 31374 30983 27878 177587 457894 336419 49985 24040 21708 273413 220690 266034 33274 25596 51003 333309 366650 479425 26657 28215 23319 457277 563814 484589 47898 32782 515282 332994 410845 29698 47508 21071 346479 355520 396734 18992 20210 28243 220686 425508 382295 34163 23510 37928 INOSINE (M+Cl)- 185000 15885 44553 38824 121837 147337 36110 141223 145625 109885 78713 114226 594118 67614 127581 75401 93117 11579 53529 145717 94160 268442 114329 7527 61583 134209 121596 357119 515642 176490 INOSINE (M-H)- 352740 32421 93797 109719 211893 283231 140306 755219 293054 214477 76284 110385 412346 135099 296706 148609 195448 72843 134315 268654 245274 462192 204399 58841 467624 140257 148866 510179 866349 522428 GLYCERIC ACID (M-H)- 65320 59962 90791 62319 55986 47892 32289 47837 48187 25247 64946 76838 65304 101717 35355 21856 31531 26556 24385 39511 81954 29663 28938 85254 52612 24038 61781 47555 72610 TRANS-VACCENIC ACID (M-H)- 12544607 13104267 10194983 899015 271105 515912 9837126 9893890 3823097 522267 623362 551747 9411129 10747840 13680651 581276 647597 817764 2831746 13383745 7815125 445730 298349 279166 9694555 9051168 11922591 420246 408835 322672 6915131 10490019 8983869 431268 223922 211223 8965087 5760907 9782497 166695 286515 162108 13346139 10720756 14533480 334889 284892 181534 7992682 9717626 7866707 451735 240890 252413 6890245 10939486 9658997 858923 1455159 1332816 ALPHA-LINOLENIC ACID (M+HCOO)- 146653 104421 239967 43426 55176 65925 174740 205674 154983 96930 48464 55213 181601 117818 65684 57956 75547 78426 85487 123068 221322 54421 27738 38528 362531 285235 430575 65786 59102 19429 244462 147587 109741 75807 26746 64120 205274 153745 180404 76515 43703 49622 224813 279796 364775 52554 47537 61311 239812 234160 228526 55105 62176 30791 228708 234192 294947 35191 85748 55951 AZELAIC ACID (M-H)- 10013 18151 15530 72450 30626 47962 15094 10712 15742 23254 56569 29292 10215 14858 22920 28029 29402 32707 19580 15286 9506 29528 43729 25570 18434 9588 6472 40745 29636 41260 10245 15552 15257 28252 18567 23813 14806 11834 14004 14583 47935 10668 21146 9518 13998 18718 32273 33671 7043 16051 15061 24425 31047 74490 14039 14968 17634 31975 45337 20642 4-NITROPHENOL (M-H)- 53444 50848 43828 102810 96857 98596 46202 60260 52374 86743 88034 99306 48397 48869 56315 112777 89690 90154 38753 48676 42507 92542 93977 93559 49783 49417 49795 94712 92172 96184 49558 48985 51221 85574 97450 93329 51097 45752 49702 17351 95359 19158 52215 46414 52213 83775 92355 88790 54931 58809 48918 98951 96182 91918 45133 53340 48244 84604 169556 89902 CORTICOSTERONE (M+Cl)- 1720 1253 2464 3117 2243 2705 5549 5988 2941 2358 1165 2880 6162 12276 16423 1566 LAURIC ACID (M-H)- 13478 15478 17262 29608 11741 13307 16969 17249 15156 15904 12185 15674 12635 39213 27136 11153 15067 12639 15666 25638 13409 11315 13634 11577 18291 14906 12613 11000 14677 13828 17433 27441 15446 11052 11583 9900 16686 16823 13070 8119 12064 7709 27747 28585 39940 12957 12084 11463 14826 15036 16000 15577 9595 11083 10791 19374 11493 17315 19193 28230 N-ACETYL-L-ALANINE (M-H)- 47711 2394 33473 30646 23823 18912 19885 31698 29374 35687 23987 21160 18099 41479 37451 36966 17142 6570 35550 24459 36659 13456 24169 28728 31345 62525 42465 59422 PALMITIC ACID (M-H)- 4837852 6129641 5143043 494840 403333 448751 3989568 4626574 1981699 471309 375400 407434 3821359 7249501 4224329 504945 406920 442334 1404207 5626322 3691839 455956 291840 369428 5860097 5308586 6060844 390090 418410 254034 4113903 5981434 3855827 408083 306328 336157 4275101 5563413 4080469 222377 352360 165442 6109468 5741273 7544876 317866 335613 369289 4653388 4952145 4344823 401983 446982 304516 3673722 5630343 5285243 354129 805845 666143 RETINOIC ACID (M-H)- 2059 1968 2298 1214 1539 2059 2960 1837 1508 2543 1854 1529 1684 1393 2630 2169 1306 2150 1079 1198 2395 2246 2204 1105 1175 16423 2151 4494 30274 25061 1863 13643 4583 METHYLMALONIC ACID (M-H)- 71231 38408 42206 51736 53553 47847 23676 37265 49065 63820 40969 46574 42163 40486 32204 22447 20361 58447 46212 43791 47426 53144 29951 38302 29931 32124 29559 34425 60777 44883 EPIBRASSINOLIDE [ISTD] (M+HCOO)- 2887242 2790420 2302845 2437111 2692100 2445340 2368696 2868915 3384599 2104331 2794218 2331319 2413945 2340974 2121007 2341048 2265915 2743383 2314985 2172341 2383012 2494494 2267958 2339524 2238990 2446939 2326204 2048562 2463362 2186699 MANDELIC ACID #2 (M-H)- 2970016 2347213 29637 2764643 1169133 3206514 5448923 91414 28080 2260625 1363682 1737236 1302814 4686496 7341431 1549377 1913353 2288334 2204551 2104589 924181 6562577 3879082 3866927 6578528 4977489 4153598 4810440 1207886 958192 ZEATIN [ISTD] (M+Cl)- 45400 52814 69414 273056 268066 275319 81825 38010 63049 218254 273072 235137 64175 28313 44095 261490 226733 244768 45244 63776 78280 252567 273074 254890 94245 91653 85153 275459 239094 277034 74514 85673 76818 225187 273247 236833 87334 73465 86012 44082 265681 41472 83268 80982 81362 260661 271202 235141 75639 80496 79460 271931 281095 265689 75588 86153 77619 289054 277313 269207 URIC ACID (M-H)- 416195 435271 329998 3322 66548 310655 381108 350689 6179 49956 1561 245191 465718 79104 18117 14317 392787 345024 365250 7102 4105 342679 362105 580209 25593 2426 328855 335057 175054 55895 36182 460925 346193 448846 2428 40697 3949 652289 298379 321264 2982 70123 170790 366907 616079 5156 33415 4363 470904 338881 555399 29106 161198 92887 MALIC ACID (M-H)- 41316 76587 134144 3694590 2053395 3571867 84691 111445 92551 5606759 97912 109230 79229 4624656 3481045 3782119 73618 73006 55004 3659362 4950633 3478193 48135 41333 38991 3436212 5000190 2815 19198 110881 4175320 6873080 5133750 118246 86630 126630 2700955 4228892 1023269 80415 63781 59279 1474498 5069757 39569 31485 63751 4303383 6165194 5683201 80669 73157 72482 4246727 4021274 3598279 PALMITOLEIC ACID (M-H)- 1142074 917309 748804 69366 33400 49688 1207121 1224811 388560 45931 48275 63001 1712533 2914707 1794147 110975 54204 69990 342567 1714010 738094 45398 58357 42691 1219511 1246685 1614233 47625 75676 58635 583217 990271 993909 36014 43096 30780 1160587 1780538 1171934 23423 44853 21068 2374151 1445905 2627138 36757 36623 34478 389046 571083 337337 38031 30728 45342 636332 1027822 828421 78155 96641 80443 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 126825 110865 118990 580844 660628 663335 75041 77423 85333 607704 633274 615311 118309 193043 165336 515212 567615 572016 160578 184281 173653 621615 638432 625355 151950 150682 136415 655288 557140 170140 119690 131950 130543 605331 615315 611473 86254 96637 104239 124092 655684 131391 107315 121979 130774 187678 624668 636251 105438 124767 98033 107446 635975 581270 150528 120572 143858 601600 618611 609323 GLUCOSE (M+Cl)- 140681 841053 879857 88045 59405 94800 709688 121783 938635 845001 819639 126603 115845 776512 99968 117892 139883 111514 1122791 1114952 137579 OLEOYL-GLYCEROL (M+HCOO)- 14221 5994 14024 26645 14332 25804 35275 10692 7321 17646 53041 33660 6247 31100 27705 26424 32327 31316 4188 17559 7992 17583 16704 17359 26515 10383 18095 24893 20471 15278 12123 18109 23098 26331 14427 16840 23697 43068 26157 10937 16721 9327 22852 9046 18482 19241 19402 9808 7955 9041 11155 23863 21800 14772 6812 23896 13872 38676 63373 51686 TRICARBALLYLIC ACID (M-H)-[-H2O] 373130 55621 56224 60801 12748 16355 22915 155598 84210 43584 38827 173453 174408 238414 358984 109779 17530 40463 17038 161519 40273 587615 212558 148047 235714 23314 116143 181408 27692 620906 PANTOTHENIC ACID (M-H)- 31901 14680 10831 880139 130677 148803 7984 9344 4952 31889 137191 58846 9371 7568 4119 40317 77807 66453 9588 9588 6672 124653 160102 92874 14824 15645 14341 142426 108878 336314 6445 8356 2788 109593 248345 92245 13529 34739 283316 25509 11130 13792 13816 269729 1136244 276609 6855 9017 7548 6064292 135860 111801 14426 17334 17726 235008 211760 353767 LINOLEIC ACID (M-H)- 5859996 5695904 4709643 584738 437323 574383 3812664 4745248 1812971 593217 398846 620192 4746734 8781470 6086212 537769 584229 653827 1852860 6034445 3224000 826877 345723 434530 3778788 3129137 4213442 452327 465597 432796 2450068 4138439 3373653 501044 393191 483401 3617252 5008057 3615632 447145 373441 553612 6023502 4620397 7254220 494499 496874 477317 3220952 3990262 3370290 553499 432971 417835 2504900 4102491 3559739 543984 702179 670206 IBUPROFEN CARBOXYLIC ACID (M-H)- 210708 657107 1282 URSODIOL (M+HCOO)- 21834 16617 12953 6516 2616 4594 23610 145289 97945 12818 34484 13962 25223 17304 2898 57836 2748 8484 33662 18958 16568 39344 84720 19749 7841 32569 4243 6561 106020 13671 URIDINE (M+Cl)- 1418683 1112740 973303 312967 177191 234522 602583 917543 796050 169141 186509 140281 768896 793760 791821 296767 323329 243293 406365 581786 515290 183195 167086 172621 686880 520371 776618 431245 85550 178991 746787 1000893 762845 114237 223337 51981 1101377 793604 983310 84044 127933 164043 873426 663101 780871 175456 109260 64265 883393 944637 966337 434681 131626 243869 778750 948727 1300363 365707 441579 363813 ALPHA-HYDROXYISOBUTYRIC ACID (M-H)- 279013 309247 243323 31551 27377 213291 382132 197178 24101 16102 332406 233521 161350 27552 12833 15549 212991 52680 213885 19329 19604 21766 336258 327579 334415 23680 18155 46865 262432 211724 290269 24995 38195 14917 501912 426299 478838 37175 217399 195204 173102 16687 17961 13264 251737 277659 179344 23019 19854 20393 388039 359854 407875 45506 29212 52079 MYRISTOLEIC ACID (M-H)- 21115 27650 32044 33502 57105 34538 78362 57119 41600 28277 34542 31822 52456 56107 55795 24108 32334 22098 39620 37631 33627 66093 74965 99480 22384 19424 15796 31147 31120 26803 SALICYLATE #2 (M-H)- 48144 35649 102739 13952 12303 21083 28422 38277 10870 8264 13325 50244 56045 159996 10651 9965 12930 9911 12628 12405 6993 9149 67230 23772 29308 9854 10180 8862 21812 59687 28318 7516 10469 10341 17667 19905 17092 10444 58397 173713 195360 9176 8797 9593 22498 30839 20534 7524 12388 21921 41570 21374 10831 13817 7520 CORTISOL (M+Cl)- 145051 75218 82075 144534 128924 165202 135851 152212 180741 161470 93921 60367 292358 298714 153301 80199 149359 145298 144739 136408 181684 204596 183360 211483 136372 129177 69577 111168 155909 110578 CORTISOL (M+HCOO)- 16729 5493 5586 4366 20439 8146 12547 12761 14327 5895 12874 10529 9844 10642 19793 7532 23572 4705 3884 19438 3595 6859 10751 4333 10010 5868 13603 23593 11484 19049 BEHENIC ACID (M-H)- 12669 10457 8398 15790 10216 14991 9831 8998 6272 17628 15237 13400 5486 13240 10837 18526 14238 11086 4398 13564 10134 11652 10644 9538 8329 6061 7296 10491 8826 10229 11127 12517 10760 12084 8973 12475 12320 19857 10897 4962 13415 2287 11610 10237 12999 11625 11239 8007 8860 9639 10108 13070 15304 6707 13974 11228 13963 17608 15233 CHOLIC ACID (M-H)- 4853 1406 4216 3910 53579 107073 1686 4224 1967 2213 32159 1639 1907 5606 8470 74043 34372 14840 2849 43649 3113 2622 102216 6762 2-DEOXY-D-GLUCOSE (M+Cl)- 88928 90284 127998 9823 22526 17307 110539 102905 116946 10683 3159 13567 90628 130734 9610 5376 11787 142234 178479 114915 11852 14477 25848 83603 77965 95601 8019 8119 16771 92354 78362 84168 8687 7051 28041 17815 12143 15115 110342 103835 95822 10540 3954 7614 107954 37246 122616 17966 8136 9920 135412 136841 78786 12606 4888 9511 IBUPROFEN (M-H)- 352336 332576 2260 3650 PHTHALIC ACID (M-H)- 24436 25989 29854 13609 8008 11565 25702 27250 28647 11335 12543 16106 25550 23163 47422 11880 10618 10998 31083 42949 33635 11767 13364 10048 22581 17054 17297 15583 17682 15638 25599 20395 19856 12373 11744 10948 19014 21807 34599 2174 13076 29318 27551 25034 10498 10992 10720 28931 32294 40515 13976 11733 12661 24263 17250 11659 13202 10047 PYRUVIC ACID (M-H)- 78472 79497 34489 18109 15658 47692 89402 32326 27078 26556 12723 59087 63797 68947 82796 41354 17391 20515 28542 90856 38433 21961 63385 34128 20948 58895 50066 42307 3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)- 97709 82718 117092 14614 91036 126649 116797 6994 135416 47845 8793 5391 108949 98600 78023 2756 4632 89194 127700 123507 9685 15263 86072 114444 108481 11765 12743 74967 138757 123026 8981 156025 139551 127807 11509 117520 98325 74979 86432 101646 115017 17940 17612 18906 ISOCITRIC ACID (M-H)- 306574 331796 415380 19200 12655 22172 384751 240203 467459 28405 29493 19023 445301 588710 194568 60371 72324 47481 180489 451285 296648 57022 29666 28749 568861 573432 30297 32103 23218 533743 479810 40275 14434 27085 453984 410632 331686 32837 5291 463186 549050 490304 31414 30572 22274 258313 354037 23142 21414 27049 157740 165776 328167 42532 39783 9468 3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)- 367449 34518 213760 12440 7414 9140 49724 56696 61340 5083 19994 7834 48186 58040 59306 7600 11576 9569 29561 40371 36566 11878 14659 11550 40557 34753 122103 13246 8403 19384 28269 26580 36954 19915 28754 11960 260675 26965 37344 13132 1747 16326 21107 144549 7168 15206 8507 28696 37654 34628 12385 18488 16889 24734 30928 25372 18011 20301 OXALOACETIC ACID (M-H)-[-H2O] 3944 17386 14846 3655 5017 3587 4147 19052 4043 10957 13887 3551 3806 3779 2811 4178 2801 2498 6597 3273 4723 3222 4355 3218 4639 23789 3519 GLUCONIC ACID (M-H)- 21994 24254 11522 86753 12258 17887 14641 24947 23036 21948 37732 53152 18362 13343 27992 17076 3-METHYLXANTHINE (M-H)- 4465 7745 CARNOSINE (M-H)- 46187 200878 100276 57135 42204 67727 57018 114187 35027 43155 58416 45730 41619 55173 8950 43304 10354 43047 222894 29687 242009 35455 32021 39620 31334 32662 23908 34356 152486 43734 ALPHA-KETO-GLUTARIC ACID (M-H)- 350365 48304 90816 656323 324427 217553 257630 441689 270744 392854 44833 550161 905736 607525 817923 916883 707143 387377 479243 267426 299790 606842 2-OXOADIPIC ACID (M-H)- 61393 4982 3999 2542 12694 10255 3286 2888 21796 30658 5'-METHYLTHIOADENOSINE (M+Cl)- 4287 3849 2841 2239 4549 1930 3234 4895 2464 3477 5475 3099 5301 4873 6523 3109 5688 4091 8007 5840 6908 2555 4884 3417 3163 4955 4959 3876 DEOXYURIDINE (M+Cl)- 67680 61018 40660 39027 39692 26606 38888 47216 52910 32414 37695 37457 45858 34651 40807 47949 49582 52858 42040 40130 38418 49860 38226 56035 49917 53758 58888 45164 55607 58354 GLUTATHIONE (OXIDIZED) (M-H)- 75717 36614 66148 61639 104229 66573 86509 120902 82266 110119 182268 56075 96198 93031 229356 69769 152731 55175 178863 99199 185275 92556 68000 87353 76392 127517 63938 102843 FUMARIC ACID (2M-H)- 59876 34650 4346 55727 31934 39877 11068 47693 38227 54108 40072 42742 16226 50023 63387 82752 28495 77300 10126 50547 68031 59056 57226 76377 67724 36483 50255 MALEIC ACID (M-H)- 164622 101858 108561 336426 277434 152588 115865 398465 209473 467506 148799 399693 163345 219029 310711 211572 211139 316505 123768 130530 302525 360820 498866 287316 196768 160868 268804 143449 3-DEHYDROSHIKIMIC ACID (M-H)- 82092 2518 50465 25412 174615 17337 138197 185066 87029 11780 54099 NAD (M-H)- 1781 2287 1973 2966 3932 1510 1402 4930 1870 2991 3901 7505 2913 10681 5948 4659 5155 2480 7592 4171 2817 3650 3435 MALIC ACID (M-H)+[-H2O] 271098 136153 195405 314202 349903 243997 235999 278838 206621 223862 287784 272422 290989 265055 214708 275756 79618 304425 224680 404862 565319 321403 237903 224733 FUMARIC ACID (M-H)- 387031 139827 204280 108565 415398 277330 265608 306777 233227 398510 323860 467944 384068 396816 346362 256978 343470 354918 210983 373846 123987 421025 480235 470052 499429 465347 338620 284146 450928 322489 CREATINE (M-H)- 6182 40407 43280 33700 9546 35433 25866 23234 41762 34172 5361 33765 6139 26285 26896 11434 24941 48698 70804 18389 64020 25985 22755 43872 6007 4603 27873 21881 25140 24866 PHOSPHOCREATINE (M-H)- 8810 3856 12461 CIS-7,10,13,16-DOCOSATETRAENOIC ACID (M+HCOO)- 6841 2679 5200 11995 5728 4726 5957 7733 6908 3843 1736 3267 4230 4716 1253 6684 1834 3463 2830 4353 2916 3171 4404 3101 2376 4965 8395 7218 THYMINE-D4(METHYL-D3,6-D1) [ISTD] (M-H)- 997648 903708 849020 808246 859703 852315 771839 784902 812467 842987 754202 799053 785865 860288 205249 792454 220471 857547 792686 852168 823968 712840 724758 687393 2,4-DIHYDROXYPTERIDINE (M-H)- 1405 18634 7986 19645 34118 33595 34967 32799 23363 26715 20556 4289 21874 3009 1946 1428 14973 metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type ARACHIDONIC ACID (M-H)- 304.2405 22.709 Time, min 444899 SUBERIC ACID (M-H)- 174.0884 8.145 Time, min 10457 PHYTANIC ACID (M-H)- 312.3019 23.257 Time, min 10380830 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)- 118.0627 3.41 Time, min 853180 THEOPHYLLINE (M-H)- 180.0631 4.4 Time, min 2153 PANTOTHENIC ACID (M+Cl)- 219.1105 3.196 Time, min 6613 CIS-11-EICOSENOIC ACID (M-H)- 310.287 23.252 Time, min 5282768 18:0 LYSO-PE (M-H)- 481.3176 22.687 Time, min 9547068 PHENYLALANINE (M-H)- 165.0785 2.486 Time, min 6140 ERUCIC ACID (M-H)- 338.3185 23.646 Time, min 5281116 CITRAMALIC ACID (M-H)- 148.0366 1.383 Time, min 441696 MYRISTIC ACID (M-H)- 228.2088 22.453 Time, min 11005 TYROSINE (M-H)- 181.0718 1.357 Time, min 6057 BENZOIC ACID (M-H)- 122.0366 4.906 Time, min 243 ADIPIC ACID (M-H)- 146.0582 3.578 Time, min 196 HIPPURIC ACID (M-H)- 179.0581 4.718 Time, min 464 STEARIC ACID (M-H)- 284.272 23.18 Time, min 5281 BILIVERDIN (M-H)- 582.253 18.594 Time, min 5280353 HEPTADECANOIC ACID (M-H)- 270.2556 23.011 Time, min 10465 INOSINE 5'-PHOSPHATE (M-H)- 348.0475 0.987 Time, min 8582 CORTISONE (M+Cl)- 360.1921 13.305 Time, min 222786 LIGNOCERIC ACID (M-H)- 368.3652 24.704 Time, min 11197 TRICOSANOIC ACID (M-H)- 354.3494 24.356 Time, min 17085 HYODEOXYCHOLIC ACID (M-H)- 392.2958 22.9 Time, min 5283820 4-PYRIDOXIC ACID (M-H)- 183.053 1.832 Time, min 6723 NERVONIC ACID (M-H)- 366.3488 24.133 Time, min 5281120 4-HYDROXYBENZOIC ACID (M-H)- 138.0315 4.068 Time, min 135 DEHYDROASCORBIC ACID (M-H)- 174.0161 0.787 Time, min 440667 5-OXOPROLINE (M-H)- 129.0424 1.164 Time, min 7405 CITRIC ACID (M-H)- 192.0269 1.018 Time, min 311 SUCCINIC ACID (M-H)- 118.0266 1.302 Time, min 1110 URIDINE (M-H)- 244.0692 1.37 Time, min 6029 ARACHIDIC ACID (M-H)- 312.3028 23.575 Time, min 10467 TRANS-ACONITIC ACID (M-H)- 174.0166 1.125 Time, min 444212 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- 206.0838 3.607 Time, min 16217285 TRYPTOPHAN (M-H)- 204.0865 3.599 Time, min 6305 DOCOSAHEXAENOIC ACID (M-H)- 328.2404 22.696 Time, min 445580 16:0 LYSO PC (M+HCOO)- 495.3323 22.251 Time, min 460602 INOSINE (M+Cl)- 268.0808 1.82 Time, min 6021 INOSINE (M-H)- 268.0808 1.82 Time, min 6021 GLYCERIC ACID (M-H)- 106.0266 0.75 Time, min 439194 TRANS-VACCENIC ACID (M-H)- 282.2565 22.93 Time, min 5281127 ALPHA-LINOLENIC ACID (M+HCOO)- 278.2222 22.852 Time, min 5280934 AZELAIC ACID (M-H)- 188.1046 10.635 Time, min 2266 4-NITROPHENOL (M-H)- 139.0267 6.991 Time, min 980 CORTICOSTERONE (M+Cl)- 346.2104 15.328 Time, min 5753 LAURIC ACID (M-H)- 200.1771 21.741 Time, min 3893 N-ACETYL-L-ALANINE (M-H)- 131.0588 1.493 Time, min 88064 PALMITIC ACID (M-H)- 256.2406 22.852 Time, min 985 RETINOIC ACID (M-H)- 300.2105 22.269 Time, min 444795 METHYLMALONIC ACID (M-H)- 118.0267 1.489 Time, min 487 EPIBRASSINOLIDE [ISTD] (M+HCOO)- 480.3463 19.759 Time, min 3239 MANDELIC ACID #2 (M-H)- 152.0475 8.648 Time, min 11914 ZEATIN [ISTD] (M+Cl)- 219.112 3.875 Time, min 449093 URIC ACID (M-H)- 168.0274 1.041 Time, min 1175 MALIC ACID (M-H)- 134.0217 0.751 Time, min 222656 PALMITOLEIC ACID (M-H)- 254.2246 22.591 Time, min 445638 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 138.0446 5.287 Time, min 227 GLUCOSE (M+Cl)- 180.0643 0.691 Time, min 5793 OLEOYL-GLYCEROL (M+HCOO)- 356.2926 22.658 Time, min 5319879 TRICARBALLYLIC ACID (M-H)-[-H2O] 176.0319 1.349 Time, min 14925 PANTOTHENIC ACID (M-H)- 219.1106 3.197 Time, min 6613 LINOLEIC ACID (M-H)- 280.2407 22.723 Time, min 5280450 IBUPROFEN CARBOXYLIC ACID (M-H)- 236.1064 12.927 Time, min 10444113 URSODIOL (M+HCOO)- 392.2918 21.566 Time, min 31401 URIDINE (M+Cl)- 244.0697 1.37 Time, min 6029 ALPHA-HYDROXYISOBUTYRIC ACID (M-H)- 104.0474 1.713 Time, min 11671 MYRISTOLEIC ACID (M-H)- 226.1932 22.075 Time, min 5281119 SALICYLATE #2 (M-H)- 138.0316 8.134 Time, min 338 CORTISOL (M+Cl)- 362.2083 13.721 Time, min 5754 CORTISOL (M+HCOO)- 362.2086 13.722 Time, min 5754 BEHENIC ACID (M-H)- 340.3331 24.062 Time, min 8215 CHOLIC ACID (M-H)- 408.2847 20.259 Time, min 221493 2-DEOXY-D-GLUCOSE (M+Cl)- 164.0686 0.736 Time, min 439268 IBUPROFEN (M-H)- 206.1304 18.812 Time, min 114864 PHTHALIC ACID (M-H)- 166.0256 4.722 Time, min 1017 PYRUVIC ACID (M-H)- 88.0163 0.742 Time, min 1060 3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)- 162.0516 1.58 Time, min 1662 ISOCITRIC ACID (M-H)- 192.0269 0.748 Time, min 5318532 3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)- 182.0578 3.755 Time, min 440177 OXALOACETIC ACID (M-H)-[-H2O] 132.0034 0.566 Time, min 970 GLUCONIC ACID (M-H)- 196.0571 0.765 Time, min 10690 3-METHYLXANTHINE (M-H)- 166.0494 2.436 Time, min 70639 CARNOSINE (M-H)- 226.1065 0.629 Time, min 439224 ALPHA-KETO-GLUTARIC ACID (M-H)- 146.0215 0.91 Time, min 51 2-OXOADIPIC ACID (M-H)- 160.0368 1.332 Time, min 71 5'-METHYLTHIOADENOSINE (M+Cl)- 297.0889 4.458 Time, min 439176 DEOXYURIDINE (M+Cl)- 228.0723 1.686 Time, min 13712 GLUTATHIONE (OXIDIZED) (M-H)- 612.1519 1.361 Time, min 65359 FUMARIC ACID (2M-H)- 116.0108 1.25 Time, min 444972 MALEIC ACID (M-H)- 116.0111 1.098 Time, min 444266 3-DEHYDROSHIKIMIC ACID (M-H)- 172.0355 1.022 Time, min 439774 NAD (M-H)- 663.1092 1.034 Time, min 5893 MALIC ACID (M-H)+[-H2O] 134.0229 0.75 Time, min 222656 FUMARIC ACID (M-H)- 116.0111 1.25 Time, min 444972 CREATINE (M-H)- 131.069 0.701 Time, min 586 PHOSPHOCREATINE (M-H)- 211.036 0.835 Time, min 9548602 CIS-7,10,13,16-DOCOSATETRAENOIC ACID (M+HCOO)- 332.2735 23.254 Time, min 5497181 THYMINE-D4(METHYL-D3,6-D1) [ISTD] (M-H)- 130.0678 1.681 Time, min 16213347 2,4-DIHYDROXYPTERIDINE (M-H)- 164.032 1.55 Time, min 10250