Metabolite_name RefMet_name S00020826 S00020827 S00020828 S00020829 S00020822 S00020823 S00020824 S00020825 S00020818 S00020819 S00020820 S00020821 S00020814 S00020815 S00020816 S00020817 S00020846 S00020847 S00020848 S00020849 S00020842 S00020843 S00020844 S00020845 S00020855 S00020856 S00020857 S00020858 S00020859 S00020850 S00020851 S00020852 S00020853 S00020854 S00020836 S00020837 S00020838 S00020839 S00020840 S00020841 S00020830 S00020831 S00020832 S00020833 S00020834 S00020835 Factors - Age:106 week | Line:HRT | Sex:Female | Training:no Age:106 week | Line:HRT | Sex:Female | Training:no Age:106 week | Line:HRT | Sex:Female | Training:no Age:106 week | Line:HRT | Sex:Female | Training:no Age:106 week | Line:HRT | Sex:Female | Training:yes Age:106 week | Line:HRT | Sex:Female | Training:yes Age:106 week | Line:HRT | Sex:Female | Training:yes Age:106 week | Line:HRT | Sex:Female | Training:yes Age:106 week | Line:LRT | Sex:Female | Training:no Age:106 week | Line:LRT | Sex:Female | Training:no Age:106 week | Line:LRT | Sex:Female | Training:no Age:106 week | Line:LRT | Sex:Female | Training:no Age:106 week | Line:LRT | Sex:Female | Training:yes Age:106 week | Line:LRT | Sex:Female | Training:yes Age:106 week | Line:LRT | Sex:Female | Training:yes Age:106 week | Line:LRT | Sex:Female | Training:yes Age:126 week | Line:HCR | Sex:Male | Training:no Age:126 week | Line:HCR | Sex:Male | Training:no Age:126 week | Line:HCR | Sex:Male | Training:no Age:126 week | Line:HCR | Sex:Male | Training:no Age:126 week | Line:LCR | Sex:Male | Training:no Age:126 week | Line:LCR | Sex:Male | Training:no Age:126 week | Line:LCR | Sex:Male | Training:no Age:126 week | Line:LCR | Sex:Male | Training:no Age:14 week | Line:HCR | Sex:Male | Training:no Age:14 week | Line:HCR | Sex:Male | Training:no Age:14 week | Line:HCR | Sex:Male | Training:no Age:14 week | Line:HCR | Sex:Male | Training:no Age:14 week | Line:HCR | Sex:Male | Training:no Age:14 week | Line:LCR | Sex:Male | Training:no Age:14 week | Line:LCR | Sex:Male | Training:no Age:14 week | Line:LCR | Sex:Male | Training:no Age:14 week | Line:LCR | Sex:Male | Training:no Age:14 week | Line:LCR | Sex:Male | Training:no Age:4 week | Line:HCR | Sex:Male | Training:no Age:4 week | Line:HCR | Sex:Male | Training:no Age:4 week | Line:HCR | Sex:Male | Training:no Age:4 week | Line:HCR | Sex:Male | Training:no Age:4 week | Line:HCR | Sex:Male | Training:no Age:4 week | Line:HCR | Sex:Male | Training:no Age:4 week | Line:LCR | Sex:Male | Training:no Age:4 week | Line:LCR | Sex:Male | Training:no Age:4 week | Line:LCR | Sex:Male | Training:no Age:4 week | Line:LCR | Sex:Male | Training:no Age:4 week | Line:LCR | Sex:Male | Training:no Age:4 week | Line:LCR | Sex:Male | Training:no 16:0 LYSO PC (M+CL)- LPC 16:0 8067 4897 7027 4552 6784 8586 7770 6443 5013 4440 5333 6870 5576 5045 4467 5850 8326 4464 7665 6771 5681 9785 9084 7873 10877 8323 8863 9698 9478 9182 8665 10158 9490 8163 9075 7431 8706 8813 8589 9075 9292 8925 9552 9060 9697 8338 16:0 LYSO PC (M+HCOO)- LPC 16:0 286313 134773 226745 170020 268133 267894 272833 212394 178319 192635 247577 242842 222902 172609 149478 218083 268135 161910 274844 260227 188201 326085 278982 283625 467781 388354 336209 352703 392526 312687 313338 361702 340443 298804 309058 286139 269386 288340 283192 319565 312459 316755 372107 321197 385620 271453 18:0 LYSO-PE (M-H)- LPE 18:0 185232 34281 102952 105844 109966 109235 160220 65821 84618 53361 96792 120932 89344 31542 33167 126350 145018 75626 139119 132762 112629 159269 157867 207903 253546 218532 172475 219724 253466 136451 185297 207938 208550 209472 188595 156487 130938 197592 158356 226508 298403 333770 510461 272726 412586 186514 2-DEOXY-D-GLUCOSE (M+CL)- 2-Deoxy-glucose 13624 52705 65179 44598 56808 36110 30473 80449 52461 90485 53355 33804 71459 28126 35656 12114 2298 11844 40474 12967 9224 2059 3102 29387 157463 104549 158244 75395 15395 122500 9528 72966 116455 11349 2861 6581 12932 10864 33344 27795 22049 17737 24885 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)- 2-Hydroxy-3-methylbutyric acid 261595 34705 57993 62990 68795 76782 70149 40684 63916 100984 86693 131329 85419 62908 72526 79115 217049 95395 132071 148039 634926 194569 106384 186406 51399 49449 44690 50719 85453 102745 44180 78240 101948 55664 75115 88776 169784 129415 124170 100416 72640 136210 169924 186109 138433 101193 2-HYDROXYBUTYRIC ACID (M-H)- 2-Hydroxybutyric acid 64300 45454 55499 66314 72160 83284 117332 32183 83144 57323 68287 80354 48621 72221 46353 58264 34200 101686 45888 24087 51734 46528 56412 186306 47245 45601 64580 68074 54211 52341 64193 57890 76176 45369 44573 48011 60972 81618 22820 60167 91243 70161 112206 94990 119193 155804 3-(2-HYDROXYPHENYL)PROPANOIC ACID (M-H)- 3-(2-Hydroxyphenyl)propanoic acid 7414 2633 2079 4097 1664 3036 3451 5348 7350 2811 12485 9077 9060 9737 2637 6202 6225 8503 3682 3624 4787 5197 3779 4641 5293 3646 6739 1748 6161 2951 2572 2714 2501 6615 4979 5688 3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)- 3-Hydroxymethylglutaric acid 45433 35633 53845 134743 104333 35907 189148 57124 100352 79148 106436 196411 124382 116355 71221 48280 390945 456637 153009 202543 195338 261063 176883 126450 165060 252595 315413 237312 238932 281598 243198 127044 237057 261965 345633 571731 456530 676456 355439 301459 341515 276876 356592 328445 347596 660334 4-COUMARIC ACID (M-H)- cis-p-Coumaric acid 222232 61993 88376 78878 37458 86656 134008 66948 62170 70667 53722 100540 80537 36598 36238 61223 65525 107050 108592 79682 19846 85786 90413 102292 78364 4618 13182 14686 7370 16627 30868 11381 12063 7728 24832 9298 8027 13140 16228 24889 25454 12630 17507 11026 28530 14455 4-HYDROXYBENZOIC ACID (M-H)- 4-Hydroxybenzoic acid 3306 7039 6956 7162 6439 11576 3883 6969 6756 6414 9117 9806 4984 4945 5301 7987 11525 8985 7949 11331 4165 11397 8397 8086 8662 9039 8637 7910 11732 10526 9930 7866 10794 4-NITROPHENOL (M-H)- 4-Nitrophenol 50437 39472 39261 51997 40009 40656 44197 40781 42918 42242 39841 54991 60154 43084 41804 44514 44457 42251 37945 44671 44299 40235 49341 47151 36035 32542 31763 38138 35212 45899 37840 41388 32561 37874 43572 44559 42984 43227 49820 46726 39368 41473 53489 45048 42208 47830 4-PYRIDOXIC ACID (M-H)- 4-Pyridoxic acid 161637 7373 25358 36958 25711 62449 45851 18613 29535 25128 21656 69250 19051 28999 21754 22104 197151 171014 93736 27963 151000 72557 131439 110676 96549 192710 134296 169941 178409 154440 159484 172624 156662 304385 526612 375754 460455 375672 199846 207352 220433 226184 272646 244719 202847 5^-METHYLTHIOADENOSINE (M+CL)- 5'-Methylthioadenosine 13991 2306 3313 5638 4132 7976 8171 2974 4377 6670 5142 8441 3761 9768 4389 5494 10279 8689 9846 13321 14907 9971 9474 8869 7319 13641 7461 7122 11338 6024 12843 4157 5644 29052 44449 24321 21155 31423 29103 12411 23655 22357 27170 20885 28190 5-VALEROLACTONE (M+HCOO)- 5-Valerolactone 52731 10340 50899 29166 55232 42912 53224 46526 30090 33706 10348 16740 41705 16670 16427 19273 20904 29137 27146 20784 52736 88983 95445 19036 60771 70524 47238 59559 98071 168194 56190 121731 ADENOSINE 5^-MONOPHOSPHATE (M-H)- AMP 3598 3954 11251 1116 6663 2934 11778 17063 4849 5048 8660 15656 23493 ADENOSINE (M+CL)- Adenosine 2993 8738 9043 11593 38742 10247 13968 18173 11873 8407 2334 9814 30044 9592 7929 340169 46441 449009 190819 31538 302925 134947 980711 828485 479336 549145 2317963 489717 518191 759639 1306161 364071 49424 1439518 284616 823357 ADIPIC ACID (M-H)- Adipic acid 31754 13076 1111 46038 17158 31692 21324 22583 22025 23191 21130 26643 36338 20508 22924 29104 8464 2770 5224 6044 4847 5631 9048 12593 7410 12314 7212 1544 8453 9467 8293 9839 12632 7528 15598 47638 39246 142556 38576 31694 21610 23967 50618 36648 9865 26320 ALLANTOIN (M-H)- Allantoin 3012 11844 14656 7659 3344 14966 11969 12858 11071 9811 13518 3848 3452 3294 1286 3565 4703 4684 1586 1677 1122 4831 4207 3831 5869 5220 4917 3850 ARACHIDIC ACID (M-H)- Arachidic acid 1313 1779 3217 1199 1503 2551 1762 2314 1795 2415 2184 1929 1713 1681 6748 6322 3609 8378 3619 1727 6015 5842 4115 3421 1821 2615 2214 1995 2435 2414 1930 4434 5447 3988 1375 2028 ARACHIDONIC ACID (M-H)- Arachidonic acid 1116418 408801 521940 914405 1327811 1887071 1459547 840407 1261992 851716 1001357 913354 1048610 1142469 570212 1075142 1713740 666761 817778 929774 882146 1209059 1650861 980959 1238018 2992268 2220314 2986638 2961093 1039924 1842978 1620154 1275026 1498140 1767320 2134676 2304797 2058554 1823945 2677389 1896328 2725260 2725100 1822079 2384872 1725665 AZELAIC ACID (M-H)- Azelaic acid 57681 16756 25704 26658 22753 26321 31977 18394 22196 12573 20044 42844 27019 21774 23137 22170 30891 27908 23860 34542 26973 20568 35005 33262 14825 11257 18311 11528 13364 9218 14947 19510 10991 6391 51516 27986 32963 35132 30469 33951 29640 25455 43984 38460 39527 43349 BEHENIC ACID (M-H)- Behenic acid 1387 1530 1391 3003 2287 1182 1039 1982 1357 1426 1484 1482 7513 4966 5326 6249 2481 1750 4774 4397 3588 2235 1455 2025 1551 2291 1162 3937 4282 2718 1849 1800 BENZOIC ACID (M-H)- Benzoic acid 27616 16769 11263 18377 24221 31557 27741 12734 17027 17135 17120 26368 22800 17726 23418 12716 23488 26635 15681 22455 17551 21881 19529 19678 15196 9311 13300 14647 8043 10072 14274 16547 14675 13886 17082 32287 16146 18723 16016 17604 16119 19427 20073 19797 15873 28137 CHOLIC ACID (2M-H)- Cholic acid 2263232 18068 147065 7974 297077 71945 1958423 129335 19768 26534 684043 1172510 520223 223375 196303 141156 27705 32521 1371306 281922 615463 1408066 153174 466336 255516 688840 1709339 822330 746364 2068150 746592 2536437 2808514 1576757 1759508 1385886 649727 844130 1316806 4345042 858369 2208631 5530479 6017665 4302292 1740413 CHOLIC ACID (M-H)- Cholic acid 514741 17551 118955 7870 202558 64165 491731 107522 19343 25207 325877 26516 10873 166063 151496 4695 26271 30966 26857 196400 48391 43122 10231 266980 7080 11406 18942 9894 343332 505803 21473 35452 27138 29817 472531 439149 317770 345172 411906 27689 362137 14309 25505 28713 617988 16904 CIS-11-EICOSENOIC ACID (M-H)- cis-Gondoic acid 10056 7652 8300 14385 19428 28012 14365 12499 18497 12752 14466 18174 12140 17060 15847 22127 16486 6759 6209 9944 16572 7922 22178 27926 32460 50273 16944 38770 53203 8112 40283 34217 35562 21649 25087 24651 22519 21920 16875 26557 21214 52227 48218 22578 19011 18076 CIS-ACONITIC ACID (M-H)- cis-Aconitic acid 126596 5055 2842 6764 384254 564546 166980 431528 337048 803784 138984 391843 34865 26806 47549 30882 17558 88361 52360 37710 39242 23932 74868 55352 58663 177327 214776 178134 238881 67527 34120 168354 58926 65389 CITRAMALIC ACID (M-H)- Citramalic acid 94092 12550 21180 10398 27815 15615 14477 12817 8248 95273 102399 64218 70535 92882 113246 53529 89446 51014 12545 64950 48443 18246 81778 62354 64594 79363 58906 81029 98513 115986 105400 116733 88303 67006 65449 93812 70105 107392 86645 CITRIC ACID (M-H)- Citric acid 1515264 7263 84695 4417 24953 139865 147268 12896 43794 152605 135412 45557 77859 46099 18354 49233 8090053 6477413 7125970 6718057 7697644 7277603 7528816 4929547 460995 449665 340272 430591 343497 1114645 478147 345619 467299 621736 6443614 2399334 7958062 8049503 8399640 8387458 8097552 4091960 8128615 9648121 7967830 8090484 CORTICOSTERONE (M+CL)- Corticosterone 26269 5914 11120 79355 63098 126200 79977 47067 56739 146380 90212 142305 26538 106131 63688 44054 198456 118963 234262 263759 104335 215252 173079 178414 239311 92217 172474 205820 155126 138031 135588 84499 104450 93232 149892 191596 157573 98995 106414 154748 134158 104973 80618 54442 151309 21216 CORTICOSTERONE (M+HCOO)- Corticosterone 23853 6083 10932 68440 56141 101523 68991 42725 50736 119791 78092 117831 26833 93326 57648 41188 214377 241485 266438 315394 179734 273157 255287 242446 183497 74786 135052 159773 118691 108285 108155 68901 88163 77503 199008 264595 216007 139093 151440 193456 138648 136374 127156 100045 183929 33949 DEHYDROASCORBIC ACID (M-H)- Dehydroascorbic acid 200727 2700 2454817 1869117 1629194 1518127 1878492 1988129 1583243 1902056 116746 140414 100580 113395 124464 233513 111654 124494 115993 145447 1982136 3044628 1976837 2786751 2338123 2288063 2178841 2142140 2281689 2716348 2182130 2615467 DEOXYCHOLIC ACID (2M-H)- Deoxycholic acid 13925 8217 4136 3547 2009 1670 1832 3080 9157 1341 30036 12972 8445 1254 16444 4341 3705 13703 11674 23763 56243 15761 24537 12013 6851 8368 11485 56899 4684 6580 77144 10792 59362 6711 DEOXYCHOLIC ACID (M-H)- Deoxycholic acid 95743 4447 10099 18891 20618 14482 50591 10078 66736 49646 6902 32606 35154 52250 61145 56490 72424 53606 17904 75160 25705 131213 56520 53359 112177 70948 142390 232833 101301 139949 108650 92854 91158 109943 257581 89922 98463 326134 104512 245028 61684 DEOXYURIDINE (M+CL)- Deoxyuridine 941200 232274 487491 577570 803498 666936 721229 301809 464148 509779 425581 542433 353607 580436 361015 465833 449547 336710 575627 702137 2182415 550340 713960 717127 691141 439442 572753 498230 640615 1115874 761639 687426 754711 740485 458141 303926 414901 1136614 1038098 1087923 1027351 1182743 259253 1014577 286789 949945 DOCOSAHEXAENOIC ACID (M-H)- Docosahexaenoic acid 1011846 378671 482869 993063 1344122 1852874 1324304 700691 1315941 832624 962038 1017191 1037598 892871 762409 989585 1364040 487778 569942 575699 715271 827862 1113519 948507 442228 808505 429000 828466 1222834 353865 1190740 554361 686759 618897 1542771 1181688 1411957 1679982 1179202 1496049 1667086 2533609 2109819 1513322 1739648 1119671 EDTA (M-H)- Edetic acid 311341 993057 62402 523934 174106 496170 47450 209574 70787 64425 179619 381807 58258 521123 178257 248350 272792 313103 ERUCIC ACID (M-H)- cis-Erucic acid 1156 1422 1261 3586 1112 1203 1469 1490 1137 1455 2672 1540 1591 1552 3517 6232 8701 5931 9819 3334 2079 6394 6377 5609 4443 2576 3040 2252 2229 1510 3765 1817 5758 6388 3244 1688 3065 ETHYLMALONIC ACID (M-H)- Ethylmalonic acid 29187 5103 6427 5885 5080 16276 9064 6642 20478 18179 11030 11058 11001 20067 11954 27109 15912 14840 12950 9793 16687 34302 27539 24247 17715 25250 49903 38888 40072 52120 14234 16152 17104 28724 24113 27519 20775 31173 GLUCOSE (M+CL)- Glucose 96745 1567101 728577 449756 1058851 679839 41388 2214086 998607 7826 2100063 1129140 1426933 1824987 1817052 806082 199669 225315 306803 32126 452763 22543 4550 20124 37315 2557586 3054654 3076742 1947182 1922502 3008892 42008 7952 3009456 2051 213415 31205 48044 210654 263032 351467 272459 27414 265603 249945 GLUTARIC ACID (M-H)- Glutaric acid 27511 8132 7587 5173 25813 3831 7962 9044 22197 10122 7536 12305 14004 8065 4777 8588 4057 18457 5811 12783 12067 8964 5240 6584 5625 5246 8428 14021 11118 80182 9747 12313 10134 3930 4388 5143 GLYCERIC ACID (M-H)- Glyceric acid 2914 20981 41010 75164 19845 38910 12459 49693 19317 15930 26554 52349 52496 33684 29968 38368 41099 35740 14253 19893 16381 19780 19679 13698 22874 GLYCOCHOLIC ACID (M-H)- Glycocholic acid 224734 31758 421852 13873 42243 58356 134705 44206 10042 51652 56483 388801 292957 51305 41767 60185 24324 25922 240349 81248 7620 74137 140119 117790 9207 264059 29799 17583 194599 97882 34634 14379 41347 47532 186879 178379 465706 214230 910317 255598 1209921 1133512 313539 490103 239830 22673 HEPTADECANOIC ACID (M-H)- Margaric acid 7061 7715 5658 7754 12463 12188 8094 11081 10975 5446 9793 16198 7205 12812 13018 10829 9529 3924 4705 6057 9157 5169 11665 10763 14823 17892 12846 17316 20500 6105 17883 10621 9626 7391 10472 14946 10903 9117 12694 10249 10457 24876 29494 14359 10030 11965 HIPPURIC ACID (M-H)- Hippuric acid 1917280 118756 420430 501950 216390 1106453 1181321 255304 301334 581834 335133 913569 599051 319593 155972 328506 1082214 610998 422663 362867 84627 623895 361734 526720 1323759 594209 1180993 510216 1139076 1569026 1141977 1025361 1164775 811552 317333 300067 104520 739528 379410 158780 377922 609209 415337 409537 560911 581128 HYODEOXYCHOLIC ACID (M-H)- Hyodeoxycholic acid 916500 633242 1008838 951887 998573 925265 903986 1803880 1067843 1291838 1078445 624304 1025227 1129542 1156278 913896 968593 459038 529785 572814 1144901 1506538 789744 987897 625299 747648 1165125 1118298 864975 249280 1147721 1149430 1030945 523710 952029 1092497 1088790 1021783 1707397 1032111 662864 1080805 1023085 1085017 986046 915985 INDOLE-3-ACETIC ACID (M-H)- Indoleacetic acid 4756 2573 1945 1966 2366 2319 3476 4194 2125 1584 2408 5516 3537 4742 5481 5651 2831 5828 6380 3174 3846 4917 5262 5096 7515 5131 3660 8424 4836 6210 3415 3795 9750 3450 5487 6190 5565 3357 2637 INOSINE (M-H)- Inosine 5608 18916 49867 57041 104715 215612 8385 7992 167576 82789 152512 197179 88646 252939 59565 32243 70012 18972 45017 53426 KYNURENIC ACID (M-H)- Kynurenic acid 14129 3456 3050 5724 2535 1991 1968 3253 9389 8343 10901 9089 2858 5484 3375 9232 4846 2014 3262 2753 6337 3283 3852 3532 3136 4001 5908 6419 4018 3599 2903 5320 5349 5290 3107 3226 5684 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 2-Aminobenzoic acid 223465 346891 298518 329529 351613 309086 264059 362963 267841 337448 388370 260426 378769 377386 371246 299053 300225 365655 246903 263242 297276 263380 324588 225091 287015 251293 240133 211250 318257 266990 244022 274194 338457 323126 273535 324085 200664 300447 327876 285787 332357 LEUCINE (M-H)- Leucine 271645 31547 129430 118756 99107 107915 78410 87729 104352 156586 128236 222950 79933 111648 106197 129516 157494 129212 144764 215595 191396 170870 201248 170796 124817 170023 281503 179492 282695 285397 290567 450408 239964 69365 112385 93230 75909 30426 76051 68156 48249 54595 88606 91876 87823 LEUKOTRIENE B4 (M-H)- LTB4 1377 1630 2885 9097 5579 6292 LIGNOCERIC ACID (M-H)- Lignoceric acid 2793 1788 3984 3641 3007 6206 2998 4023 2852 2343 2533 4783 3441 3334 3380 4521 2547 1910 1756 3057 4711 2307 2654 2913 17644 11819 10873 16641 7190 4337 8593 10399 10552 6160 3289 4481 3326 2529 2908 4494 2575 6543 5889 5052 3114 3318 LINOLEIC ACID (M-H)- Linoleic acid 893871 436536 417876 735245 1235699 1670960 1313287 879042 1341922 737268 994127 1073801 854700 996609 742803 1178084 984687 382122 227455 416690 494097 343027 1145669 944229 444165 919089 414100 882172 1748028 211847 985897 424031 527445 315035 844716 936905 1058134 752857 616890 653666 782737 1653065 1682042 943529 780381 597161 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- Tryptophan 370688 477461 439101 488093 481300 433394 426947 530186 495320 434506 482915 594421 413699 531481 522309 558024 390710 429980 390037 419948 412723 392774 432915 391351 403724 353668 379888 390870 388302 393864 376126 453238 371644 390056 369028 359481 374510 349865 355557 403468 353842 363547 368492 366610 357704 390336 MALEIC ACID (M-H)- Maleic acid 52712 15634 41212 28915 30968 33772 35285 24257 19820 38088 20149 44678 30890 30722 13329 33969 32867 59389 36380 21270 21614 26056 6609 53674 24061 20126 32824 36042 20471 29761 17691 16758 31285 21119 12046 24552 24175 51415 16570 17935 15522 24578 21119 21448 21567 MALIC ACID (M-H)- Malic acid 205504 18979 19635 30914 7426 42768 33459 96230 77418 61635 49193 33009 524584 397769 705955 436788 381286 435061 348549 912469 185220 93565 135101 214803 109731 195675 71845 134113 169942 77754 344936 393960 486462 755645 267827 193858 350391 222357 446174 331414 341719 313045 MALIC ACID (M-H)+[-H2O] Malic acid 42246 7444 9426 9162 20378 9509 7267 46088 8007 9284 37188 18225 47939 28072 27625 30098 3925 65754 16119 16700 32824 22368 4675 12302 9440 16699 31355 20688 12711 27982 34947 40581 38609 30735 29015 14582 20723 23253 4768 20948 MANDELIC ACID #2 (M-H)- Mandelic acid 8081 1259 3456 5354 4944 8105 3645 6147 9485 7101 3602 1790 9499 8762 6603 10563 6776 5307 10961 9982 9590 7872 MANDELIC ACID (M-H)- Mandelic acid 7267 1817 4376 7457 5144 6303 11038 5864 5051 4056 2815 1886 3700 5232 3741 3862 4308 15036 18554 5011 8471 5050 12226 8565 14251 9974 METHYLMALONIC ACID (M-H)- Methylmalonic acid 119569 19204 31980 47045 42787 35421 80120 21196 21216 35946 28299 46405 27143 17229 26163 27276 57461 62551 68709 72720 71263 80817 75161 203932 90833 165227 105478 94530 270621 170949 150225 256626 117654 110094 222787 176778 307453 313946 188230 178492 359584 170423 199934 205262 194097 MEVALONIC ACID (M-H)- Mevalonic acid 47325 23308 45866 77571 52764 78676 62983 56850 49211 70168 52696 91360 76383 47845 41524 63983 23034 48003 47482 24219 45287 24688 30461 34865 34462 33062 29356 15004 16112 39128 28509 61258 40439 43982 34056 24118 26880 36737 19876 31381 MYRISTIC ACID (M-H)- Myristic acid 21019 15852 9902 20727 24182 26173 16327 24363 27914 19040 22256 33028 13458 27072 24998 27524 29654 12484 10775 15062 22013 12255 26364 23616 20656 33704 24855 34547 52940 13263 36073 22948 17594 13706 77114 71720 63342 55569 52716 57303 87097 177324 159579 70627 66175 55386 MYRISTOLEIC ACID (M-H)- Myristoleic acid 3248 1547 1586 3238 7214 6581 5607 5043 4651 3081 2947 3656 4575 5111 3346 5524 6858 2325 2044 2834 3223 6754 7520 2962 5839 2110 3193 11745 2250 3742 4303 2730 4794 5274 12801 25740 2615 3173 9388 12184 22263 5446 4535 8100 N-ACETYL-D-GLUCOSAMINE (M+CL)- N-Acetylglucosamine 12400 35785 53498 43017 6051 3225 8362 1631 11656 39876 41295 48221 9552 45227 14974 41034 43187 4714 6059 7426 15450 10179 9597 7094 N-ACETYL-L-LEUCINE (M-H)- N-Acetylleucine 31273 3575 4648 6027 4971 5387 5817 5293 5242 8032 2109 3248 3588 4127 14415 12265 7939 6505 11050 10916 23606 6287 4449 9784 7228 13951 10714 10206 6534 8154 17346 23221 8072 12881 6641 3624 7962 4882 7529 6501 10255 NERVONIC ACID (M-H)- Nervonic acid 9564 2404 8394 11317 9808 24174 6149 6323 7426 7076 6362 8360 9979 5268 5401 18468 9092 6342 4108 8354 17092 6855 9555 25990 86355 59461 41311 77141 30415 15797 44443 55471 45130 31052 16296 19696 15881 13054 10095 20211 11469 35286 25301 20495 12414 16252 OLEOYL-GLYCEROL (M+HCOO)- MG 18:1 6102 1637 4024 6523 8230 26647 12037 3680 15361 7971 9796 17241 3978 7174 5085 6886 4671 2394 3013 3268 2278 3695 5308 1152 2781 1001 2151 3158 2228 1308 1152 2173 1773 2720 1195 1001 2576 2194 6466 2857 1983 1184 OMEGA-HYDROXYDODECANOIC ACID (M-H)- 12-Hydroxy lauric acid 4024 2725 2881 2360 2730 4147 6487 5023 6107 2833 3416 2595 PALMITIC ACID (M-H)- Palmitic acid 280879 315498 220828 403060 573187 721405 369683 550995 729887 399512 517859 751713 407349 639537 710862 589988 613563 253836 121322 230418 341315 216340 610582 385038 320857 813332 315758 872389 1311819 127243 717091 369521 313518 193066 680802 867284 880656 528919 672600 655578 724271 1619478 1374706 871214 574702 618850 PALMITOLEIC ACID (M-H)- Palmitoleic acid 173210 119124 94229 187356 401298 484260 361801 340068 346085 189050 231283 181686 224278 307652 201798 411620 128560 61455 34171 49676 59389 61330 135071 140008 63193 140791 77084 162628 435011 37862 134404 69397 60839 46051 139868 185116 186655 104915 126018 133072 154577 448164 478949 196737 206657 228244 PANTOTHENIC ACID (M+CL)- Pantothenic acid 11176 4262 16826 18067 6540 22278 12812 15600 20519 16876 3307 12917 5786 16864 4867 17196 23750 7214 19558 5867 10023 45265 21938 8808 9210 10335 21264 10710 48125 12665 60907 PANTOTHENIC ACID (M-H)- Pantothenic acid 45175 8568 17398 14003 14852 26469 24919 12397 14323 16225 10564 15968 12381 12590 8729 11676 23153 43016 35838 30945 45929 57961 20594 60139 17822 26885 30526 36646 21088 27090 31539 49380 33776 39363 20289 39384 137234 61168 33288 33819 32014 61596 75845 129654 41033 177143 PHENYLALANINE (M-H)- Phenylalanine 682890 102222 249862 275440 229972 280366 176805 139739 232780 303486 197880 376538 193077 284624 157108 238046 284963 170042 318784 409761 753305 371240 488083 258224 264469 367795 539342 489330 463199 428224 423007 637901 442499 386075 337236 356211 389127 399891 211033 259076 322618 300600 304957 360830 284663 285458 PIMELIC ACID (M-H)- Pimelic acid 3715 3300 4361 2122 9689 5894 14876 6173 PYRUVIC ACID (M-H)- Pyruvic acid 1993 14743 12318 19852 24235 10137 15362 15100 23488 18130 22673 3032 4201 4461 6070 21473 5387 3691 16564 23079 4029 12338 8202 13497 SALICYLATE #2 (M-H)- Salicylic acid 1202659 160633 305072 418731 490005 438739 508102 321570 355199 527037 460214 910841 358348 303873 259323 434234 686320 397452 1025583 632138 295093 685067 501500 519658 748878 321871 457310 487869 417400 756861 626420 420951 572476 384774 38620 101787 59683 134201 79433 75581 93788 75602 105621 204299 152923 203379 SEBACIC ACID (M-H)- Sebacic acid 7700 1850 3306 2868 3454 2413 2977 4343 3538 6825 5529 3878 5369 4109 4327 6432 7106 2988 3063 3658 3391 2984 2304 76337 40852 45577 60716 77737 51515 76761 48081 74726 132108 26904 45719 STEARIC ACID (M-H)- Stearic acid 332660 103341 199068 354980 258789 470146 150412 245016 160142 62911 173312 171428 175734 197458 173184 290871 276011 61960 262420 341416 401503 162809 408915 395889 949488 1443482 1267186 1713369 1073328 725404 1333681 1068625 863271 607791 265605 247370 204377 209569 238155 265869 388225 753579 645944 530777 312391 270606 SUBERIC ACID (M-H)- Suberic acid 10978 6203 4303 6773 7136 6147 4905 11048 8803 5278 4672 8961 7643 7258 7113 8346 8362 6491 6014 6061 6125 7287 7373 10728 15091 10396 8893 22388 18758 15894 30617 19045 14097 16408 12824 29353 22901 12125 20635 SUCCINIC ACID (M-H)- Succinic acid 214758 74277 286243 264152 274148 301616 440084 185280 155521 289324 179650 325909 330868 363037 235786 330706 69578 155439 95881 57903 110993 65364 53997 145452 264794 321069 389971 459120 264210 255814 341577 289486 275034 284230 105676 173985 156517 2272637 74487 127840 78078 80074 134482 144922 81753 88139 THYMIDINE (M+CL)- Thymidine 526295 57885 179532 185128 181568 254642 266394 114251 180354 181049 135076 212652 118508 186188 109078 146316 613968 180872 596668 715403 493484 262835 404157 762160 350164 179057 323373 293628 455376 453511 362792 316337 242932 192850 1136620 967820 1505996 946891 808456 814413 423978 1009481 938987 364208 371913 872219 THYMIDINE (M+HCOO)- Thymidine 47555 17631 35175 37833 38584 47230 48401 30249 38695 38511 28763 41865 27929 45670 28668 33263 41212 14959 38714 47507 32182 32489 60542 55007 45017 40973 42380 35806 56269 47453 42007 39227 52545 40451 66680 48895 87252 40880 44860 51967 50519 63306 51433 47718 43333 48381 TRANS-ACONITIC ACID (M-H)- trans-Aconitic acid 347392 5091 57338 33236 51808 78751 52552 78645 29790 35227 65809 34934 29441 2081326 1141054 1194889 1449047 1654838 1029864 1464852 216708 224443 203915 206598 175544 389855 182115 172943 175629 216915 1678251 2290774 1555277 2047203 2265779 2308864 1765030 1488968 1892239 2174412 1635907 2518394 TRANS-VACCENIC ACID (M-H)- trans-Vaccenic acid 835717 646761 464653 927602 1842825 2413846 1912649 1398322 2101272 941064 1395231 1129615 1200612 1576789 1150351 1611706 1039899 530752 223167 406527 511779 401567 1413798 993126 525051 1597846 460452 1513587 2765842 198374 1185002 482558 564070 347320 1256291 1232076 1423738 902954 899480 1234827 1292287 3026557 3002445 1484729 1319393 844294 TRICARBALLYLIC ACID (M-H)- 1,2,3-Propanetricarboxylic acid 95113 13439 8812 13181 5358 5142 7745 269735 375383 198885 402814 232910 390655 240216 314173 45098 53231 118977 58034 53378 102134 56071 58971 79284 48893 681783 814375 704996 767621 810192 863442 268490 463571 442919 566990 762086 717126 TRICARBALLYLIC ACID (M-H)-[-H2O] 1,2,3-Propanetricarboxylic acid 18866 2556 13189 8097 8279 33900 37119 51922 49032 47644 52908 28082 35283 5921 15008 3539 11185 9573 90163 161065 252431 81022 210692 183696 44519 36172 78206 70034 183516 90915 TRICOSANOIC ACID (M-H)- Tricosylic acid 1376 1546 1644 2207 1693 1289 2358 1380 2140 1063 1345 2293 1093 1119 4046 3723 5712 4813 2988 1994 2980 4696 4235 3099 1184 2803 1181 1954 2463 2257 1721 1648 1363 TRYPTOPHAN (M-H)- Tryptophan 7053627 1635374 3247560 4217579 3980382 4318972 3331053 3127564 3211627 4272703 3313639 4517020 2762494 3611304 2358687 3722460 4430714 3244206 4558896 5328468 3245605 4091310 6393012 4250828 4113267 4223539 5635516 5441082 4947606 4910140 4629685 5690935 4926880 4681464 3431484 2756246 2729008 2512888 2451681 2788427 2811556 2424446 3374233 3315001 3328109 3831646 TYROSINE (M-H)- Tyrosine 74310 18698 55980 25482 13043 38060 27302 28047 20005 39339 12990 34614 33869 30408 18620 26849 33392 23153 37066 51189 85613 41425 47737 26761 51495 49168 41148 25444 22602 76867 32701 37907 81415 28122 27168 24054 34253 13791 23339 19944 37711 27721 40497 32996 43264 36949 URIC ACID (M-H)- Uric acid 276511 133214 399318 247484 142451 439939 449723 210132 218616 403046 311416 478705 260273 539073 244823 281920 330496 146880 380123 228184 285698 93417 215536 179312 686080 655039 891119 960820 787115 726306 785291 719908 942893 704179 284050 170796 82302 393043 104376 253582 398252 216096 120744 221695 103440 124448 URIDINE (M+CL)- Uridine 1451429 241196 727697 550407 548282 1574436 1217547 321326 341883 1085090 516522 1688848 640961 1206557 547549 767425 359792 217153 1008299 565161 393499 520382 535833 1053887 1334352 1771505 2364793 2487710 2014381 2180781 2178930 2773109 2003162 2380310 1073290 434152 1522323 1969152 682159 1411717 1342618 843916 810491 1036656 996206 788690 URIDINE (M-H)- Uridine 86950 25919 54139 36460 42806 80238 64447 52805 50253 86378 81433 33292 63766 32628 117641 63122 40415 44142 137934 134625 91022 129570 61367 94845 108938 112424 134040 171307 96877 214688 123635 137059 51546 17225 93469 117631 32631 85502 89724 61350 48205 69080 56251 57794 URSODIOL (M+HCOO)- Ursodeoxycholic acid 44682 5096 11074 2328 11121 4948 35790 10630 2314 1742 12194 24710 16528 23409 22325 10173 5111 7142 39244 7489 92689 49633 9225 47613 7664 61822 33011 15802 16612 28676 44592 45238 67204 40616 52552 33026 114967 552304 25685 53109 12857 132816 68310 26283 62039 34330 XANTHOSINE (M-H)- Xanthosine 1608 2135 2431 23967 12559 78146 16940 6209 1322 1832 3279 13773 ZEATIN [ISTD] (M+CL)- trans-Zeatin 169238 110620 102142 133115 144389 136741 115776 135331 140826 118194 131593 179523 100579 147098 133828 136595 222337 192935 170077 229518 236939 188621 243309 213703 150958 162726 163250 164019 164997 148315 157496 178372 146342 132809 215712 230224 210816 206680 214911 214647 188091 219559 224914 232121 191409 250498 ZEATIN [ISTD] (M-H)- trans-Zeatin 100386 69647 64944 84491 88005 85640 72487 91600 91540 70725 84347 112386 63067 93532 87765 89206 116908 103907 95006 118690 132635 102419 134062 113116 92416 97836 96647 99493 100346 86591 91842 106293 85795 82841 107015 113830 102042 103847 108620 111101 99574 115338 115812 118949 97113 124239