Metabolite_name RefMet_name S00020370 S00020376 S00020382 S00020388 S00020394 S00020400 S00020406 S00020412 S00020418 S00020424 S00020371 S00020377 S00020383 S00020389 S00020395 S00020401 S00020407 S00020413 S00020419 S00020425 S00020372 S00020378 S00020384 S00020390 S00020396 S00020402 S00020408 S00020414 S00020420 S00020426 S00020367 S00020373 S00020379 S00020385 S00020391 S00020397 S00020403 S00020409 S00020415 S00020421 S00020368 S00020374 S00020380 S00020386 S00020392 S00020398 S00020404 S00020410 S00020416 S00020422 S00020369 S00020375 S00020381 S00020387 S00020393 S00020399 S00020405 S00020411 S00020417 S00020423 Factors - Sample type:Muscles | Visit #:1 Sample type:Muscles | Visit #:1 Sample type:Muscles | Visit #:1 Sample type:Muscles | Visit #:1 Sample type:Muscles | Visit #:1 Sample type:Muscles | Visit #:1 Sample type:Muscles | Visit #:1 Sample type:Muscles | Visit #:1 Sample type:Muscles | Visit #:1 Sample type:Muscles | Visit #:1 Sample type:Muscles | Visit #:4 Sample type:Muscles | Visit #:4 Sample type:Muscles | Visit #:4 Sample type:Muscles | Visit #:4 Sample type:Muscles | Visit #:4 Sample type:Muscles | Visit #:4 Sample type:Muscles | Visit #:4 Sample type:Muscles | Visit #:4 Sample type:Muscles | Visit #:4 Sample type:Muscles | Visit #:4 Sample type:Muscles | Visit #:5 Sample type:Muscles | Visit #:5 Sample type:Muscles | Visit #:5 Sample type:Muscles | Visit #:5 Sample type:Muscles | Visit #:5 Sample type:Muscles | Visit #:5 Sample type:Muscles | Visit #:5 Sample type:Muscles | Visit #:5 Sample type:Muscles | Visit #:5 Sample type:Muscles | Visit #:5 Sample type:Plasma | Visit #:1 Sample type:Plasma | Visit #:1 Sample type:Plasma | Visit #:1 Sample type:Plasma | Visit #:1 Sample type:Plasma | Visit #:1 Sample type:Plasma | Visit #:1 Sample type:Plasma | Visit #:1 Sample type:Plasma | Visit #:1 Sample type:Plasma | Visit #:1 Sample type:Plasma | Visit #:1 Sample type:Plasma | Visit #:4 Sample type:Plasma | Visit #:4 Sample type:Plasma | Visit #:4 Sample type:Plasma | Visit #:4 Sample type:Plasma | Visit #:4 Sample type:Plasma | Visit #:4 Sample type:Plasma | Visit #:4 Sample type:Plasma | Visit #:4 Sample type:Plasma | Visit #:4 Sample type:Plasma | Visit #:4 Sample type:Plasma | Visit #:5 Sample type:Plasma | Visit #:5 Sample type:Plasma | Visit #:5 Sample type:Plasma | Visit #:5 Sample type:Plasma | Visit #:5 Sample type:Plasma | Visit #:5 Sample type:Plasma | Visit #:5 Sample type:Plasma | Visit #:5 Sample type:Plasma | Visit #:5 Sample type:Plasma | Visit #:5 16:0 LYSO PC (M+HCOO)- LPC 16:0 35007 9655 31374 49985 33274 26657 47898 29698 18992 34163 17528 31181 30983 24040 25596 28215 32782 47508 20210 23510 19687 31747 27878 21708 51003 23319 21071 28243 37928 592722 445549 285971 177587 273413 333309 457277 515282 346479 220686 469204 273851 564400 457894 220690 366650 563814 332994 355520 425508 383290 242976 635796 336419 266034 479425 484589 410845 396734 382295 18:0 LYSO-PE (M-H)- LPE 18:0 123702 58778 95557 165669 130178 109511 60874 83109 100280 134313 70711 152283 112387 145186 141844 156082 145590 151213 107122 126032 78115 86712 71496 103663 185330 109232 31952 77676 156860 102841 1081084 527451 159137 64474 247439 159111 364022 537854 174897 85596 388724 119792 1113762 716323 127580 290810 702945 202968 227341 515739 279672 85759 1655754 189919 181366 435114 473925 370102 283551 258437 2_4-DIHYDROXYPTERIDINE (M-H)- Lumazine 1405 18634 34118 32799 20556 4289 21874 1428 7986 33595 23363 3009 19645 34967 26715 1946 14973 2-DEOXY-D-GLUCOSE (M+Cl)- 2-Deoxy-glucose 9823 10683 5376 11852 8019 8687 12143 10540 17966 12606 22526 3159 14477 8119 3954 8136 4888 17307 13567 11787 25848 16771 7051 15115 7614 9920 9511 88928 110539 90628 142234 83603 92354 28041 110342 107954 135412 90284 102905 130734 178479 77965 78362 103835 37246 136841 127998 116946 9610 114915 95601 84168 17815 95822 122616 78786 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)- 2-Hydroxy-3-methylbutyric acid 55086 9283 18060 23020 28712 37486 9093 22059 31473 62778 34873 28255 12933 24026 27713 39400 39239 24687 26608 42039 31564 16407 14646 23965 61413 15014 6859 39345 40405 825521 580050 655111 642576 936310 548567 929040 645539 897186 908383 1432654 903719 625775 640969 1151809 623555 731121 451021 731019 573743 1010364 694031 375217 641633 1085672 642726 887624 601532 830927 885669 2-OXOADIPIC ACID (M-H)- Oxoadipic acid 61393 3999 12694 3286 21796 4982 2888 2542 10255 30658 3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)- Hydroxyphenyllactic acid 12440 5083 7600 11878 13246 19915 7168 12385 25372 7414 19994 11576 14659 8403 28754 13132 15206 18488 18011 9140 7834 9569 11550 19384 11960 1747 8507 16889 20301 367449 49724 48186 29561 40557 28269 260675 16326 28696 24734 34518 56696 58040 40371 34753 26580 26965 21107 37654 213760 61340 59306 36566 122103 36954 37344 144549 34628 30928 3-DEHYDROSHIKIMIC ACID (M-H)- 3-Dehydroshikimate 50465 25412 138197 82092 174615 185066 2518 17337 87029 11780 54099 3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)- 3-Hydroxymethylglutaric acid 14614 2756 9685 11765 17940 6994 8793 4632 12743 8981 11509 17612 5391 15263 18906 97709 91036 135416 108949 89194 86072 74967 156025 117520 86432 82718 126649 47845 98600 127700 114444 138757 139551 98325 101646 117092 116797 78023 123507 108481 123026 127807 74979 115017 3-METHYLXANTHINE (M-H)- 3-Methylxanthine 4465 7745 4-HYDROXYBENZOIC ACID (M-H)- 4-Hydroxybenzoic acid 83067 64331 242108 80692 38051 28211 24950 208456 182069 142853 35635 70172 3531 57982 146419 76397 55000 159212 148418 68430 3638 100957 3316 47709 196684 50034 14640 131550 114128 68353 4782 37398 11600 35344 41620 2669 5755 13944 14919 4-NITROPHENOL (M-H)- 4-Nitrophenol 102810 86743 112777 92542 94712 85574 17351 83775 98951 84604 96857 88034 89690 93977 92172 97450 95359 92355 96182 169556 98596 99306 90154 93559 96184 93329 19158 88790 91918 89902 53444 46202 48397 38753 49783 49558 51097 52215 54931 45133 50848 60260 48869 48676 49417 48985 45752 46414 58809 53340 43828 52374 56315 42507 49795 51221 49702 52213 48918 48244 4-PYRIDOXIC ACID (M-H)- 4-Pyridoxic acid 100094 51254 46933 159402 68757 33229 98991 54382 74620 72553 71537 53365 39089 124718 68520 39875 100336 103305 79851 133393 48675 69547 82696 118349 55904 68306 86419 103324 78899 118646 5^-METHYLTHIOADENOSINE (M+Cl)- 5'-Methylthioadenosine 4287 2239 3234 3477 5301 3109 5840 4884 4955 3849 4549 4895 5475 4873 5688 8007 6908 3417 4959 2841 1930 2464 3099 6523 4091 2555 3163 3876 5-OXOPROLINE (M-H)- Pyroglutamic acid 276319 110413 220372 197853 233615 237813 148821 226915 225837 311603 568309 253636 435393 349347 243773 235790 383762 233038 363281 228323 187039 192205 138130 261191 152222 66246 373584 658617 182006 ADIPIC ACID (M-H)- Adipic acid 16225 15830 19427 21730 23815 21006 3176 17510 16937 17650 23311 7423 21882 23482 15179 15226 18546 20070 18669 20620 18196 18093 16337 22035 17469 17995 2735 20044 22222 2508 13286 21707 35788 27785 8964 14151 30222 29393 13821 24483 8828 20361 28629 16644 12382 10276 24758 32915 12789 2070 18246 19684 30738 12672 10804 12265 17932 34718 17923 18318 ALPHA-HYDROXYISOBUTYRIC ACID (M-H)- 2-Hydroxyisobutyric acid 31551 27552 19329 23680 24995 16687 23019 45506 24101 12833 19604 18155 38195 37175 17961 19854 29212 27377 16102 15549 21766 46865 14917 13264 20393 52079 279013 213291 332406 212991 336258 262432 501912 217399 251737 388039 309247 382132 233521 52680 327579 211724 426299 195204 277659 359854 243323 197178 161350 213885 334415 290269 478838 173102 179344 407875 ALPHA-KETO-GLUTARIC ACID (M-H)- 2-Oxoglutaric acid 350365 48304 217553 270744 550161 817923 267426 90816 656323 257630 392854 905736 916883 387377 299790 324427 441689 44833 607525 707143 479243 606842 ALPHA-LINOLENIC ACID (M+HCOO)- alpha-Linolenic acid 43426 96930 57956 54421 65786 75807 76515 52554 55105 35191 55176 48464 75547 27738 59102 26746 43703 47537 62176 85748 65925 55213 78426 38528 19429 64120 49622 61311 30791 55951 146653 174740 181601 85487 362531 244462 205274 224813 239812 228708 104421 205674 117818 123068 285235 147587 153745 279796 234160 234192 239967 154983 65684 221322 430575 109741 180404 364775 228526 294947 ARACHIDIC ACID (M-H)- Arachidic acid 16098 21687 16277 13152 11511 14756 8418 9949 11862 9627 13430 16181 17550 9889 10331 8016 10881 11691 18600 20595 17170 12974 14399 9353 6580 12242 4381 9746 9785 15577 30869 16520 12775 7185 15964 19468 22315 20009 21595 13276 30799 17165 30587 33076 15689 17653 38476 21858 24539 29902 23202 10127 27514 22248 21412 13685 20467 29835 27373 25086 ARACHIDONIC ACID (M-H)- Arachidonic acid 231213 158092 173400 158215 164812 222352 71451 202670 231773 238426 121886 255566 209933 165517 114518 192148 174766 202661 96454 241823 277292 220400 214816 105377 155846 131328 62574 84617 97870 263071 2725087 1276098 1018952 364186 783589 1095877 1942708 1409062 780634 386350 1624891 979968 2290831 1257751 532531 1975447 3237494 830622 944845 759411 1832813 494891 1893261 571321 779996 2290783 2740578 1323311 785460 761122 AZELAIC ACID (M-H)- Azelaic acid 72450 23254 28029 29528 40745 28252 14583 18718 24425 31975 30626 56569 29402 43729 29636 18567 47935 32273 31047 45337 47962 29292 32707 25570 41260 23813 10668 33671 74490 20642 10013 15094 10215 19580 18434 10245 14806 21146 7043 14039 18151 10712 14858 15286 9588 15552 11834 9518 16051 14968 15530 15742 22920 9506 6472 15257 14004 13998 15061 17634 BEHENIC ACID (M-H)- Behenic acid 15790 17628 18526 11652 10491 12084 4962 11625 13070 13963 10216 15237 14238 10644 8826 8973 13415 11239 15304 17608 14991 13400 11086 9538 10229 12475 2287 8007 15233 12669 9831 5486 4398 8329 11127 12320 11610 8860 6707 10457 8998 13240 13564 6061 12517 19857 10237 9639 13974 8398 6272 10837 10134 7296 10760 10897 12999 10108 11228 BENZOIC ACID (M-H)- Benzoic acid 35196 14563 31589 19727 20042 21515 10154 44845 28936 27575 23537 20999 21939 26934 29392 33110 23866 23550 26851 41770 18016 26896 18185 44553 27941 16737 13495 26722 34075 30761 29247 23438 23353 7644 21201 27882 29063 23081 16272 10832 12706 20576 28536 9449 14566 36377 25649 18409 17399 16558 21505 27312 18597 7645 17475 29069 24002 20991 14153 10807 BILIVERDIN (M-H)- Biliverdin 22942 8623 6258 20650 10061 10703 11172 5509 3823 12949 10912 12147 9376 7548 16193 9985 4369 5519 3187 8514 10770 5969 8138 7670 13243 10728 4229 2857 CARNOSINE (M-H)- Carnosine 46187 57135 57018 43155 41619 43304 222894 35455 31334 34356 200878 42204 114187 58416 55173 10354 29687 32021 32662 152486 100276 67727 35027 45730 8950 43047 242009 39620 23908 43734 CHOLIC ACID (M-H)- Cholic acid 4853 3910 1686 2213 32159 5606 74043 2849 2622 1406 53579 4224 1639 34372 43649 102216 4216 107073 1967 1907 8470 14840 3113 6762 CIS-11-EICOSENOIC ACID (M-H)- cis-Gondoic acid 31507 29329 17678 10435 9868 16579 3320 8231 12642 23518 6516 23724 20594 10142 10396 7512 8688 5982 7625 37180 16195 15349 19589 7802 12256 4825 2589 4630 7779 35156 1216259 871777 244040 27825 569262 348266 402674 1130952 338179 145253 1537272 333648 2324946 1401221 485062 1066548 1495820 507490 567388 917617 677953 70780 1717774 408083 582134 705793 551266 729678 410478 650087 CIS-7_10_13_16-DOCOSATETRAENOIC ACID (M+HCOO)- Adrenic acid 6841 11995 5957 3843 4230 6684 4353 4404 4965 2679 5728 7733 1736 4716 1834 2830 2916 3101 8395 5200 4726 6908 3267 1253 3463 3171 2376 7218 CITRAMALIC ACID (M-H)- Citramalic acid 29336 14336 14827 41150 27580 25173 7891 153677 110099 68699 97593 75944 138015 193377 123868 84803 73617 92644 76613 128120 110958 100327 123823 174707 83879 111398 93075 99002 164152 128015 58505 81435 220780 324711 107836 80761 44938 CITRIC ACID (M-H)- Citric acid 54728 84397 115165 33422 138226 183354 40815 131700 120897 53457 11571 67218 230410 123967 117271 81139 169081 155222 132060 160400 100890 63771 11826 60647 128037 104947 24919 78985 106372 38464 1573543 2401375 2136165 2744446 3257802 2973789 1929237 2261005 1463796 1969676 2097594 2004768 2749649 2327813 2548546 7566512 2472563 2316995 1823866 1622286 3034337 2438919 1993569 1628697 2324768 2430942 1411860 2505619 2166415 2049349 CORTICOSTERONE (M+Cl)- Corticosterone 1720 2705 5549 1165 6162 1566 3117 5988 2941 12276 1253 2464 2243 2358 2880 16423 CORTISOL (M+Cl)- Cortisol 145051 144534 135851 161470 292358 80199 144739 204596 136372 111168 75218 128924 152212 93921 298714 149359 136408 183360 129177 155909 82075 165202 180741 60367 153301 145298 181684 211483 69577 110578 CORTISOL (M+HCOO)- Cortisol 16729 4366 12547 5895 9844 7532 3884 6859 10010 23593 5493 20439 12761 12874 10642 23572 19438 10751 5868 11484 5586 8146 14327 10529 19793 4705 3595 4333 13603 19049 CORTISONE (M+Cl)- Cortisone 11012 4177 6765 6831 6080 8110 2985 5287 9200 13147 4867 9629 7372 10446 4939 12641 10730 9439 8532 8624 8544 6810 9897 6375 10159 5825 3230 4379 10771 10951 59386 39277 48117 42501 60182 51033 55993 38703 50192 40299 47520 54406 37027 27384 55251 48380 58993 37395 47850 47583 24448 45488 57727 27490 44118 50372 52015 39476 41466 44065 CREATINE (M-H)- Creatine 6182 33700 25866 34172 6139 11434 70804 25985 6007 21881 40407 9546 23234 5361 26285 24941 18389 22755 4603 25140 43280 35433 41762 33765 26896 48698 64020 43872 27873 24866 DEHYDROASCORBIC ACID (M-H)- L-Dehydroascorbic acid 164371 144731 140415 69457 170157 145918 239775 143958 123179 132862 86231 164391 258807 191803 179826 145504 142328 182007 139058 143932 96678 157483 204962 146839 187257 134289 167128 177702 133408 106248 DEOXYURIDINE (M+Cl)- Deoxyuridine 67680 39027 38888 32414 45858 47949 42040 49860 49917 45164 61018 39692 47216 37695 34651 49582 40130 38226 53758 55607 40660 26606 52910 37457 40807 52858 38418 56035 58888 58354 DOCOSAHEXAENOIC ACID (M-H)- Docosahexaenoic acid 25860 15886 10659 26540 33200 65075 7883 25273 34599 24755 15255 29683 51671 23038 16754 26547 14319 24343 18771 28542 31215 12298 44693 12252 19265 24782 8102 12637 36785 1232394 566440 629040 275693 751296 673582 576749 806668 532778 192639 766621 577779 1561412 1082062 602138 1307084 949286 395131 633730 352293 787587 204667 1281859 391527 854786 1170288 724662 618024 482142 379061 EPIBRASSINOLIDE [ISTD] (M+HCOO)- 24-epi-Brassinolide 2887242 2437111 2368696 2104331 2413945 2341048 2314985 2494494 2238990 2048562 2790420 2692100 2868915 2794218 2340974 2265915 2172341 2267958 2446939 2463362 2302845 2445340 3384599 2331319 2121007 2743383 2383012 2339524 2326204 2186699 ERUCIC ACID (M-H)- cis-Erucic acid 16218 15205 9567 7844 7875 12338 2533 7276 10259 10014 7756 16010 10875 7813 7215 8273 8599 8821 10968 13136 11896 9581 10916 6476 8603 8824 6377 7549 11933 30604 21782 16631 6941 21832 17410 18118 20633 18066 16315 34047 20676 28762 29775 20959 18337 29585 18500 20469 25325 21851 11869 30504 20356 28874 15057 18542 25152 21319 29522 FUMARIC ACID (2M-H)- Fumaric acid 59876 4346 47693 40072 50023 28495 50547 57226 36483 55727 39877 38227 42742 63387 77300 68031 76377 50255 34650 31934 11068 54108 16226 82752 10126 59056 67724 FUMARIC ACID (M-H)- Fumaric acid 387031 108565 265608 398510 384068 256978 210983 421025 499429 284146 139827 415398 306777 323860 396816 343470 373846 480235 465347 450928 204280 277330 233227 467944 346362 354918 123987 470052 338620 322489 GLUCONIC ACID (M-H)- Gluconic acid 21994 11522 86753 17887 24947 37732 18362 27992 23036 13343 24254 12258 14641 21948 53152 17076 GLUCOSE (M+Cl)- Glucose 841053 88045 94800 938635 126603 99968 111514 1114952 709688 845001 115845 117892 1122791 137579 140681 879857 59405 121783 819639 776512 139883 GLUTATHIONE (OXIDIZED) (M-H)- Glutathione 75717 61639 86509 110119 96198 69769 99199 68000 127517 36614 104229 120902 182268 93031 152731 178863 185275 87353 63938 66148 66573 82266 56075 229356 55175 92556 76392 102843 GLYCERIC ACID (M-H)- Glyceric acid 65320 62319 47892 48187 76838 35355 26556 81954 85254 61781 59962 32289 25247 65304 21856 24385 29663 52612 47555 90791 55986 47837 64946 101717 31531 39511 28938 24038 72610 HEPTADECANOIC ACID (M-H)- Margaric acid 36053 31381 34930 32468 28335 34068 23552 25313 30359 27896 23785 25833 34505 25396 31116 22321 29972 26593 32541 36503 34255 28336 29440 26618 20478 26698 15049 23386 31690 27723 129346 112570 53651 22288 79298 57501 111199 132690 90285 44819 128277 46353 195155 136079 59127 107967 218663 78502 104619 96066 111536 38913 143392 46212 70289 116444 135484 105675 88004 82522 HIPPURIC ACID (M-H)- Hippuric acid 353596 258196 456364 349462 192521 486527 175162 245802 200887 354544 430986 365802 81365 274508 120200 115726 194096 430848 180266 63596 317210 231894 369830 525772 228755 177615 285370 368459 406663 116172 HYODEOXYCHOLIC ACID (M-H)- Hyodeoxycholic acid 386938 98036 604344 1294774 922486 407360 104507 167255 711846 420382 246909 1827203 169757 211969 318469 366073 268551 784657 46539 705233 351114 434983 171515 149106 712418 173055 207361 671139 716350 91975 IBUPROFEN CARBOXYLIC ACID (M-H)- 210708 657107 1282 IBUPROFEN (M-H)- Ibuprofen 352336 332576 2260 3650 INOSINE 5^-PHOSPHATE (M-H)- IMP 178799 405910 428407 250497 607969 435076 485654 585334 435921 95394 221378 403270 498911 435418 391034 282326 477640 387355 286913 629737 442027 270324 186303 264911 364501 281471 428733 209096 255136 126148 INOSINE (M+Cl)- Inosine 185000 38824 36110 109885 594118 75401 53529 268442 61583 357119 15885 121837 141223 78713 67614 93117 145717 114329 134209 515642 44553 147337 145625 114226 127581 11579 94160 7527 121596 176490 INOSINE (M-H)- Inosine 352740 109719 140306 214477 412346 148609 134315 462192 467624 510179 32421 211893 755219 76284 135099 195448 268654 204399 140257 866349 93797 283231 293054 110385 296706 72843 245274 58841 148866 522428 ISOCITRIC ACID (M-H)- Isocitric acid 19200 28405 60371 57022 30297 40275 31414 23142 42532 12655 29493 72324 29666 32103 14434 32837 30572 21414 39783 22172 19023 47481 28749 23218 27085 5291 22274 27049 9468 306574 384751 445301 180489 568861 453984 463186 258313 157740 331796 240203 588710 451285 573432 533743 410632 549050 165776 415380 467459 194568 296648 479810 331686 490304 354037 328167 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 2-Aminobenzoic acid 580844 607704 515212 621615 655288 605331 124092 187678 107446 601600 660628 633274 567615 638432 557140 615315 655684 624668 635975 618611 663335 615311 572016 625355 170140 611473 131391 636251 581270 609323 126825 75041 118309 160578 151950 119690 86254 107315 105438 150528 110865 77423 193043 184281 150682 131950 96637 121979 124767 120572 118990 85333 165336 173653 136415 130543 104239 130774 98033 143858 LAURIC ACID (M-H)- Lauric acid 29608 15904 11153 11315 11000 11052 8119 12957 15577 17315 11741 12185 15067 13634 14677 11583 12064 12084 9595 19193 13307 15674 12639 11577 13828 9900 7709 11463 11083 28230 13478 16969 12635 15666 18291 17433 16686 27747 14826 10791 15478 17249 39213 25638 14906 27441 16823 28585 15036 19374 17262 15156 27136 13409 12613 15446 13070 39940 16000 11493 LIGNOCERIC ACID (M-H)- Lignoceric acid 4419 7038 10448 3899 2387 2547 2737 1728 3305 2034 4336 2659 2631 2834 4123 2268 3984 1387 3335 3545 3362 5255 4277 4174 2176 2420 1771 2570 7335 2028 2578 3333 1836 1728 2835 3343 4353 2926 3580 2223 2820 2849 2827 3025 1980 3396 4511 3128 3556 4040 3684 2567 2147 3693 2102 3714 4013 3962 4111 3034 LINOLEIC ACID (M-H)- Linoleic acid 584738 593217 537769 826877 452327 501044 447145 494499 553499 543984 437323 398846 584229 345723 465597 393191 373441 496874 432971 702179 574383 620192 653827 434530 432796 483401 553612 477317 417835 670206 5859996 3812664 4746734 1852860 3778788 2450068 3617252 6023502 3220952 2504900 5695904 4745248 8781470 6034445 3129137 4138439 5008057 4620397 3990262 4102491 4709643 1812971 6086212 3224000 4213442 3373653 3615632 7254220 3370290 3559739 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- Tryptophan 457542 626109 493301 580083 633502 547310 45457 534471 527970 491420 629308 575990 509925 520218 468547 466794 557719 552115 643717 571906 686366 530196 547974 545538 450211 610149 52366 628546 429695 340936 237608 256390 225347 255771 257758 253059 274415 265935 257975 307555 290603 280738 257650 231682 243196 209676 252499 274195 259071 245758 270938 302148 241069 258325 270727 252148 271255 253407 260886 MALEIC ACID (M-H)- Maleic acid 164622 108561 398465 148799 219029 211139 130530 498866 160868 336426 152588 209473 399693 310711 316505 302525 287316 268804 101858 277434 115865 467506 163345 211572 123768 360820 196768 143449 MALIC ACID (M-H)- Malic acid 3694590 4624656 3659362 3436212 4175320 2700955 1474498 4303383 4246727 2053395 5606759 3481045 4950633 6873080 4228892 5069757 6165194 4021274 3571867 3782119 3478193 5000190 5133750 1023269 5683201 3598279 41316 84691 97912 73618 48135 2815 118246 80415 39569 80669 76587 111445 109230 73006 41333 19198 86630 63781 31485 73157 134144 92551 79229 55004 38991 110881 126630 59279 63751 72482 MALIC ACID (M-H)+[-H2O] Malic acid 271098 349903 235999 223862 272422 214708 321403 136153 314202 278838 290989 275756 304425 404862 237903 195405 243997 206621 287784 265055 79618 224680 565319 224733 MANDELIC ACID #2 (M-H)- Mandelic acid 2970016 2764643 5448923 2260625 1302814 1549377 2204551 6562577 6578528 4810440 2347213 1169133 91414 1363682 4686496 1913353 2104589 3879082 4977489 1207886 29637 3206514 28080 1737236 7341431 2288334 924181 3866927 4153598 958192 METHYLMALONIC ACID (M-H)- Methylmalonic acid 71231 51736 23676 63820 42163 22447 46212 53144 29931 34425 38408 53553 37265 40969 40486 20361 43791 29951 32124 60777 42206 47847 49065 46574 32204 58447 47426 38302 29559 44883 MYRISTIC ACID (M-H)- Myristic acid 18455 31380 45356 27017 37582 31901 29307 37798 17216 33082 35990 41069 27604 30218 34666 27929 30572 25266 31382 26943 38425 26716 34131 34965 24859 29838 24289 28794 32403 30179 223428 189144 200736 109136 275027 203703 225537 395535 200429 139756 248817 219397 674931 353494 217182 399742 307197 367053 219714 209198 272934 127680 299989 150661 220603 237944 212008 603155 202428 173335 MYRISTOLEIC ACID (M-H)- Myristoleic acid 21115 33502 78362 28277 52456 24108 39620 66093 22384 31147 27650 57105 57119 34542 56107 32334 37631 74965 19424 31120 32044 34538 41600 31822 55795 22098 33627 99480 15796 26803 N-ACETYL-L-ALANINE (M-H)- N-Acetylalanine 47711 18912 29374 21160 37451 6570 24459 24169 62525 2394 30646 19885 35687 18099 36966 35550 36659 28728 42465 33473 23823 31698 23987 41479 17142 13456 31345 59422 NAD (M-H)- NAD 1781 2966 1510 1402 2991 2913 4659 2480 3435 2287 3932 4930 3901 10681 5155 7592 2817 1973 1870 7505 5948 4171 3650 NERVONIC ACID (M-H)- Nervonic acid 11291 4900 7576 8046 5987 14145 1749 7389 5954 10152 6126 12354 7595 6425 3104 4738 6309 6146 8177 15283 10175 7379 15302 6702 4799 6313 2067 4377 2992 10804 60630 35165 24288 14746 25978 27025 33826 32494 31762 23006 47878 34648 47057 65668 22129 28096 63310 36151 30823 38232 32958 18225 48828 37598 29268 28071 38106 42712 32051 40791 OLEOYL-GLYCEROL (M+HCOO)- MG 18:1 26645 17646 26424 17583 24893 26331 10937 19241 23863 38676 14332 53041 32327 16704 20471 14427 16721 19402 21800 63373 25804 33660 31316 17359 15278 16840 9327 9808 14772 51686 14221 35275 6247 4188 26515 12123 23697 22852 7955 6812 5994 10692 31100 17559 10383 18109 43068 9046 9041 23896 14024 7321 27705 7992 18095 23098 26157 18482 11155 13872 OXALOACETIC ACID (M-H)-[-H2O] Oxaloacetic acid 3944 3655 4147 4043 3551 3779 2801 3273 4355 4639 17386 5017 19052 10957 3806 2811 2498 4723 3218 23789 14846 3587 13887 4178 6597 3222 3519 PALMITIC ACID (M-H)- Palmitic acid 494840 471309 504945 455956 390090 408083 222377 317866 401983 354129 403333 375400 406920 291840 418410 306328 352360 335613 446982 805845 448751 407434 442334 369428 254034 336157 165442 369289 304516 666143 4837852 3989568 3821359 1404207 5860097 4113903 4275101 6109468 4653388 3673722 6129641 4626574 7249501 5626322 5308586 5981434 5563413 5741273 4952145 5630343 5143043 1981699 4224329 3691839 6060844 3855827 4080469 7544876 4344823 5285243 PALMITOLEIC ACID (M-H)- Palmitoleic acid 69366 45931 110975 45398 47625 36014 23423 36757 38031 78155 33400 48275 54204 58357 75676 43096 44853 36623 30728 96641 49688 63001 69990 42691 58635 30780 21068 34478 45342 80443 1142074 1207121 1712533 342567 1219511 583217 1160587 2374151 389046 636332 917309 1224811 2914707 1714010 1246685 990271 1780538 1445905 571083 1027822 748804 388560 1794147 738094 1614233 993909 1171934 2627138 337337 828421 PANTOTHENIC ACID (M+Cl)- Pantothenic acid 117407 3528 13614 18250 14284 3337 38355 464546 33388 14321 17162 9140 20726 12422 35981 40640 142676 17177 29624 18690 6621 8517 10526 47977 10618 2343 34554 13827 46721 PANTOTHENIC ACID (M-H)- Pantothenic acid 880139 31889 40317 124653 142426 109593 34739 269729 6064292 235008 130677 137191 77807 160102 108878 248345 283316 1136244 135860 211760 148803 58846 66453 92874 336314 92245 25509 276609 111801 353767 31901 7984 9371 9588 14824 6445 13529 11130 6855 14426 14680 9344 7568 9588 15645 8356 13792 9017 17334 10831 4952 4119 6672 14341 2788 13816 7548 17726 PHENYLALANINE (M-H)- Phenylalanine 31587 7783 14628 24649 18397 17912 6074 23372 21028 40204 13476 21446 11494 25593 13376 26240 22511 25542 17867 27923 20338 17071 14369 23550 24822 12964 5016 13213 22249 43912 220640 218840 156763 189662 138975 116326 162282 180491 161494 166494 182007 179370 216359 200081 129444 171571 104469 155145 163834 214638 143618 236779 226198 181995 120479 195680 136412 180912 138820 185264 PHOSPHOCREATINE (M-H)- Phosphocreatine 8810 12461 3856 PHTHALIC ACID (M-H)- Phthalic acid 13609 11335 11880 11767 15583 12373 2174 10498 13976 11659 8008 12543 10618 13364 17682 11744 13076 10992 11733 13202 11565 16106 10998 10048 15638 10948 10720 12661 10047 24436 25702 25550 31083 22581 25599 19014 29318 28931 24263 25989 27250 23163 42949 17054 20395 21807 27551 32294 29854 28647 47422 33635 17297 19856 34599 25034 40515 17250 PHYTANIC ACID (M-H)- Phytanic acid 4003 4411 2497 2588 2472 1705 2198 2606 2209 2502 1988 2059 2261 1722 1897 2179 1894 3462 2544 1634 2135 1507 1980 1573 1011 2093 2199 2907 231752 280915 47563 9766 86372 119326 130383 230927 103824 23000 175139 73692 311350 196656 70365 220083 397018 79589 136282 113684 187747 28023 326848 123434 69206 207160 204643 103387 131706 81587 PYRUVIC ACID (M-H)- Pyruvic acid 78472 18109 89402 26556 63797 41354 90856 63385 58895 79497 15658 32326 12723 68947 17391 28542 38433 34128 50066 34489 47692 27078 59087 82796 20515 21961 20948 42307 RETINOIC ACID (M-H)- Retinoic acid 2059 1214 2960 2543 1684 2169 1198 2246 2151 1863 1968 1539 1837 1854 1393 1306 2395 2204 4494 13643 2298 2059 1508 1529 2630 2150 1105 4583 1079 30274 1175 16423 25061 SALICYLATE #2 (M-H)- Salicylic acid 13952 10870 10651 6993 9854 7516 9176 10831 8264 9965 10180 10469 10444 8797 7524 13817 12303 13325 12930 9149 8862 10341 9593 12388 7520 48144 21083 50244 9911 67230 21812 17667 58397 22498 21921 35649 28422 56045 12628 23772 59687 19905 173713 30839 41570 102739 38277 159996 12405 29308 28318 17092 195360 20534 21374 STEARIC ACID (M-H)- Stearic acid 997516 968542 735883 664769 619750 622767 375897 444217 610403 493635 639441 712648 673221 459375 547445 527575 541628 536958 827473 1151319 744207 669844 569673 553704 346635 539125 219323 453179 470986 853012 5084158 3561043 1056451 684372 2021739 2304428 2538047 2812540 2357468 985417 4444078 1579450 5224498 4387706 1506400 4650324 5336417 1499610 2792804 3126179 4612426 748746 3916894 1551157 1916151 3181901 3165758 2107173 2621780 2211742 SUBERIC ACID (M-H)- Suberic acid 11820 6782 9183 10961 12857 8582 5033 7834 8812 9398 17886 8716 13433 12691 4780 14868 8774 11035 15730 18586 9046 11941 10048 13196 6771 1551 9439 19483 8010 SUCCINIC ACID (M-H)- Succinic acid 492184 70653 536153 939227 354739 1730861 200624 668358 758044 792960 173020 2090499 418452 1291063 297954 1182517 596928 1688510 1851735 450860 748776 689680 1472324 581628 870958 1824822 51774 951173 1395361 754712 44714 34138 30237 33889 40233 47842 77198 72543 35096 18526 24670 39870 68224 28007 40609 60432 47496 29437 45548 30285 76459 49760 41732 49998 37061 103700 64928 36556 48359 28957 THEOPHYLLINE (M-H)- Theophylline 7577 1905 6930 15611 6362 8462 8318 2658 9154 6770 15859 8347 33053 51916 32620 8112 54728 17252 44695 27546 4977 11608 34393 5214 29041 23156 39142 10063 30955 9834 65855 8859 THYMINE-D4(METHYL-D3_6-D1) [ISTD] (M-H)- 849020 852315 784902 754202 205249 792686 712840 997648 808246 812467 799053 785865 792454 852168 724758 903708 859703 771839 842987 860288 220471 857547 823968 687393 TRANS-ACONITIC ACID (M-H)- trans-Aconitic acid 41050 21151 34583 72912 32083 35942 54106 42289 29945 69295 39479 38879 55587 79299 100365 97244 48766 29687 23041 25572 22502 60259 50226 43570 52877 43587 483272 369821 457058 493312 574450 534669 542237 364901 438172 587525 440878 464035 694549 484784 603688 402143 631050 626661 298517 524913 455413 528645 581329 381298 406156 414869 444115 443939 313901 309662 TRANS-VACCENIC ACID (M-H)- trans-Vaccenic acid 899015 522267 581276 445730 420246 431268 166695 334889 451735 858923 271105 623362 647597 298349 408835 223922 286515 284892 240890 1455159 515912 551747 817764 279166 322672 211223 162108 181534 252413 1332816 12544607 9837126 9411129 2831746 9694555 6915131 8965087 13346139 7992682 6890245 13104267 9893890 10747840 13383745 9051168 10490019 5760907 10720756 9717626 10939486 10194983 3823097 13680651 7815125 11922591 8983869 9782497 14533480 7866707 9658997 TRICARBALLYLIC ACID (M-H)-[-H2O] 1,2,3-Propanetricarboxylic acid 373130 60801 22915 43584 174408 109779 17038 587615 235714 181408 55621 12748 155598 38827 238414 17530 161519 212558 23314 27692 56224 16355 84210 173453 358984 40463 40273 148047 116143 620906 TRICOSANOIC ACID (M-H)- Tricosylic acid 3261 4995 7080 2927 2387 6460 1449 2151 3462 2365 3026 3047 2302 2611 2470 1873 2610 1702 2757 3511 4945 2024 3175 2478 2321 2962 1823 4590 1747 TRYPTOPHAN (M-H)- Tryptophan 2319558 1433320 1321526 1145098 1439945 1240198 1627368 1604729 1516337 1563909 1973053 1370326 1267984 1221150 1154810 1262004 1119345 1373718 1451156 1817013 1583595 1443842 1714776 1237508 1266544 1482069 1473319 1510291 1452033 1615944 TYROSINE (M-H)- Tyrosine 5136 3131 5087 3377 3282 2344 3939 5319 3092 5274 2872 3886 4656 4069 5620 4176 7215 5014 3332 3778 4716 2799 2756 2693 5222 5798 22286 35499 18315 15576 16322 19482 16223 16366 18616 15780 17321 18692 36788 17387 12000 19197 11576 18317 18242 30146 15306 34302 32260 14248 10804 20024 15893 20864 21497 20602 URIC ACID (M-H)- Uric acid 3322 6179 7102 25593 55895 2428 2982 5156 29106 49956 18117 4105 40697 70123 33415 161198 66548 1561 14317 2426 36182 3949 4363 92887 416195 310655 245191 392787 342679 328855 460925 652289 170790 470904 435271 381108 465718 345024 362105 335057 346193 298379 366907 338881 329998 350689 79104 365250 580209 175054 448846 321264 616079 555399 URIDINE (M+Cl)- Uridine 312967 169141 296767 183195 431245 114237 84044 175456 434681 365707 177191 186509 323329 167086 85550 223337 127933 109260 131626 441579 234522 140281 243293 172621 178991 51981 164043 64265 243869 363813 1418683 602583 768896 406365 686880 746787 1101377 873426 883393 778750 1112740 917543 793760 581786 520371 1000893 793604 663101 944637 948727 973303 796050 791821 515290 776618 762845 983310 780871 966337 1300363 URIDINE (M-H)- Uridine 12435 26933 15306 39571 6844 22811 45166 44103 17333 18073 27814 9287 20848 14946 11331 12797 51061 14341 21361 13959 17623 4615 21962 3501 22004 32415 53860 24087 59805 19495 28933 33119 76009 31934 33191 25061 78980 62874 35960 31182 50337 37951 55692 27798 37475 33984 38969 35316 33615 20812 49590 58734 36635 30408 34284 44084 URSODIOL (M+HCOO)- Ursodeoxycholic acid 21834 6516 23610 12818 25223 57836 33662 39344 7841 6561 16617 2616 145289 34484 17304 2748 18958 84720 32569 106020 12953 4594 97945 13962 2898 8484 16568 19749 4243 13671 ZEATIN [ISTD] (M+Cl)- trans-Zeatin 273056 218254 261490 252567 275459 225187 44082 260661 271931 289054 268066 273072 226733 273074 239094 273247 265681 271202 281095 277313 275319 235137 244768 254890 277034 236833 41472 235141 265689 269207 45400 81825 64175 45244 94245 74514 87334 83268 75639 75588 52814 38010 28313 63776 91653 85673 73465 80982 80496 86153 69414 63049 44095 78280 85153 76818 86012 81362 79460 77619