Metabolite_name RefMet_name S00028146 S00028154 S00028147 S00028155 S00028077 S00028080 S00028128 S00028078 S00028081 S00028129 S00028148 S00028156 S00028149 S00028157 S00028079 S00028082 S00028130 S00028083 S00028131 S00028142 S00028158 S00028143 S00028159 S00028132 S00028133 S00028144 S00028160 S00028145 S00028161 S00028134 S00028135 S00028150 S00028151 S00028108 S00028109 S00028152 S00028153 S00028140 S00028141 S00028073 S00028084 S00028092 S00028096 S00028100 S00028110 S00028116 S00028124 S00028136 S00028074 S00028085 S00028093 S00028097 S00028101 S00028111 S00028117 S00028125 S00028137 S00028075 S00028086 S00028094 S00028098 S00028102 S00028118 S00028126 S00028138 S00028076 S00028087 S00028099 S00028103 S00028119 S00028127 S00028095 S00028139 S00028088 S00028112 S00028120 S00028089 S00028113 S00028121 S00028090 S00028114 S00028122 S00028091 S00028115 S00028123 S00028104 S00028105 S00028106 S00028107 Factors - AGE:12 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:- AGE:12 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:- AGE:12 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:270 AGE:12 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:270 AGE:12 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- AGE:12 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- AGE:12 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- AGE:12 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 AGE:12 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 AGE:12 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 AGE:12 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:- AGE:12 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:- AGE:12 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:120 AGE:12 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:120 AGE:12 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- AGE:12 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- AGE:12 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- AGE:12 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120 AGE:12 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120 AGE:13 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:- AGE:13 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:- AGE:13 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:270 AGE:13 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:270 AGE:13 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- AGE:13 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 AGE:13 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:- AGE:13 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:- AGE:13 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:120 AGE:13 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:120 AGE:13 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- AGE:13 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120 AGE:14 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:- AGE:14 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:270 AGE:14 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- AGE:14 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 AGE:14 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:- AGE:14 | Assay:OGTT | DISEASE_STATE:Control | Timepoint:120 AGE:15 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:- AGE:15 | Assay:BC TP | DISEASE_STATE:Control | Timepoint:270 AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 AGE:15 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120 AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120 AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120 AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120 AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120 AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120 AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:30 AGE:15 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:90 AGE:16 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- AGE:16 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- AGE:16 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- AGE:16 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 AGE:16 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 AGE:16 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 AGE:16 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- AGE:16 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- AGE:16 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- AGE:16 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120 AGE:16 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120 AGE:16 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120 AGE:17 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:- AGE:17 | Assay:BC TP | DISEASE_STATE:PCOS | Timepoint:270 AGE:17 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:- AGE:17 | Assay:OGTT | DISEASE_STATE:PCOS | Timepoint:120 16:0 LYSO PC (M+CL)- LPC 16:0 192028 210439 137748 224599 180785 189644 194440 175529 144603 143800 212754 197206 205469 172681 200817 216959 225063 211291 224707 216669 214675 146027 190218 185811 100796 223581 186642 213519 218805 217044 227654 199552 138108 201405 157080 207497 173830 202436 170538 200227 194424 193908 198637 188958 201726 175881 172135 206705 163785 145526 140814 142136 142908 133277 122581 131916 125723 69897 216592 72088 93104 190769 196208 215106 209519 215797 187744 162904 188568 93635 199564 199514 189515 179531 158575 176043 133389 213566 207352 54723 207927 206037 198957 191792 153282 198971 208384 18:0 LYSO-PE (M-H)- LPE 18:0 267900 552843 976314 400797 237447 403029 211069 341885 255496 356116 100505 338542 708058 1244803 347881 1181329 453437 911653 139000 237902 631978 245481 330108 639237 746868 713139 354782 344927 98155 338188 295411 427144 417506 265617 233581 195219 391641 125279 112943 539778 92278 945621 497661 513331 737641 397636 166283 114767 432491 1027511 555260 665973 102053 163819 680364 283774 425976 162189 125210 63011 142877 520628 201609 110273 228159 245952 99100 372393 503187 669195 2-HYDROXYBUTYRIC ACID (M-H)- 2-Hydroxybutyric acid 181337 224925 123763 149386 274650 183673 245518 245888 198787 129307 57182 186285 115401 166444 648822 441343 62020 295190 98489 250359 195457 139518 96632 389663 89526 131777 154546 125029 189516 212724 189059 156262 167759 233100 160473 105571 210885 130802 158132 322013 299304 221149 303238 424419 323478 34914 24813 94049 183461 197430 206847 40542 252602 211148 138998 143909 439612 268524 104969 43762 103665 139000 162262 132068 369192 241636 135652 304024 100554 171159 112470 195955 118393 276283 206139 165156 208094 19893 185796 155341 202653 156751 226355 246579 169622 169611 216975 3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)- Hydroxyphenyllactic acid 205344 167665 176278 170427 342969 157278 271829 207253 104449 198882 165900 219851 211703 164250 109708 160836 195028 155256 208038 177381 186270 103747 163568 190520 186761 100043 115624 110792 203298 213547 179931 244559 190924 223085 158134 248624 207188 118502 251764 144419 147868 239301 258280 320237 200548 261847 225635 198655 240680 108245 185586 209360 257867 124302 229023 201657 188735 217509 114952 116054 234584 324897 286662 69432 218396 229504 96184 194400 279938 214152 250990 89259 242543 93899 196304 286798 193896 334280 176108 181226 138844 233193 165008 298968 162468 172688 173918 185074 134787 3-METHYL-2-OXOPENTANOIC ACID (M-H)- 3-Methyl-2-oxovaleric acid 3641181 4012891 1701394 2338886 5179439 3527039 5205184 2008784 1426475 1826814 2906480 3590508 1845471 1098470 554521 2921919 4626227 2247926 2200354 4610929 4356555 1175183 2661535 4794151 2322129 3076716 1900337 1751923 4189771 3297235 1830068 3658531 1229609 4671540 1965191 2674999 1425177 4262759 1728800 5125158 3843778 6702003 3193239 3768962 3845089 4481000 4658604 4131029 2107301 1191703 2272851 1025031 1599282 2169134 1156722 1634733 557017 4059821 2416282 4210880 3522412 3237874 3844590 3914042 3483048 2166406 1560508 2204731 1623935 1855191 2753566 3408206 1987040 3508133 4060904 5100277 1797222 2016356 1979662 3322848 2739046 4454266 2087163 1871617 3254368 4085517 1950166 2530955 1503494 3-METHYLXANTHINE (M-H)- 3-Methylxanthine 53344 50888 23111 21842 474157 367798 29250 18475 22537 9659 17813 84479 92728 72966 79829 9529 104816 6732 88645 6102 4844 289845 43893 269772 22858 7363 5200 223378 165828 19227 13354 181001 170130 12391 9538 57009 65822 90932 41732 42528 14628 95598 60673 144203 118145 111156 79216 104105 79400 134774 112805 81593 71697 50784 89361 178208 181332 129023 130704 41938 33051 81931 37670 30284 69779 28162 20333 10473 9237 4-METHYL-2-OXOPENTANOIC ACID (M-H)- Ketoleucine 6504341 5874189 3763186 3233777 7664684 5162444 7997121 3441655 2739406 3724137 3946061 6604208 2798393 3478243 1654488 4414149 7350759 3751865 3259751 6929335 6344047 2998720 3997766 7118171 4078722 4834648 3351953 2929069 5956583 5146214 2769067 4918974 2741672 7937078 4341948 4389109 2423932 6058592 3712845 8338421 5672073 10324535 4921462 6085704 5684448 7040450 6814243 6872058 4067814 2399583 4812334 2338446 3575638 3849694 3026944 2950224 2131024 5722561 3469242 7176579 5198034 5035565 5458794 5750783 5401053 2888500 2066703 3594568 2537801 2652509 4039141 5252830 3207716 5560426 6748249 8574336 3893572 4015639 4335296 5610520 4160039 5609583 3358522 2934672 3775090 6345531 3740374 3645951 2172291 4-PYRIDOXIC ACID (M-H)- 4-Pyridoxic acid 21371 24885 16888 20482 44644 30878 51461 30671 57399 38814 15447 24699 15402 17212 30364 30026 25485 19241 18391 45773 64682 25204 52601 23570 20884 16016 24146 14427 26617 30953 28716 39304 33464 26743 29102 51666 44741 22413 20090 30553 96977 23367 25303 32608 23954 24795 32462 42747 27688 26131 19537 21282 28083 24220 19675 27964 50004 27547 34411 19449 37050 22822 22379 24737 21798 28320 25903 34289 21626 18580 19357 16233 18504 47520 21440 25024 30386 22407 17682 31516 29841 19771 32605 25597 16850 16681 14519 19630 17825 5-HYDROXYTRYPTOPHAN (M-H)- 5-Hydroxy-tryptophan 14177 22636 16768 17919 18798 16330 19016 17426 15914 15876 15041 16867 14169 15300 15400 15215 15886 13997 21799 16582 14579 14145 19837 17426 14170 18144 16454 22395 21013 20012 21276 18289 17896 16784 17592 19733 18201 16513 20867 15344 19998 16738 12265 20329 16729 21529 15335 16352 15041 17119 11717 17384 17068 14472 16796 12369 17484 7820 16220 17234 7091 18157 16612 13343 15115 16698 13862 16348 12436 15173 20318 17004 16262 17009 6828 14836 18670 15235 15860 15935 13383 14042 16623 12732 18636 15604 5-OXOPROLINE (M-H)- Pyroglutamic acid 327093 305036 252379 401577 384209 315668 688358 333466 396450 261132 430618 245675 273392 632539 518450 408090 536318 339397 411801 277568 268011 311273 198540 283577 204389 420642 376612 334971 315991 253917 314923 237906 171206 271704 880140 431779 326585 391707 191385 336386 253474 257444 249973 405497 331548 320287 211417 305183 309856 232435 596191 1169867 982401 387885 452244 399980 300024 311158 546578 580981 482725 352150 292982 328336 544613 355986 310562 272847 259260 309185 288286 372107 526908 313035 379261 525107 353382 324064 488726 457074 ADIPIC ACID (M-H)- Adipic acid 36520 19488 23064 26353 22652 16961 21164 16176 16139 16502 14826 15485 19510 13366 28871 21353 23943 16807 27106 65865 17026 80275 42430 18963 25446 15352 30120 24503 28843 37509 40274 37221 29986 20633 15431 12155 28719 31913 22862 20048 46780 30224 15164 60056 12644 26502 38209 15124 18912 28582 11702 55684 21166 35218 31036 15922 20139 36452 31883 19047 10551 26435 12662 10254 40917 13145 18875 263191 53433 28144 26964 26372 15581 13149 25692 24970 18444 17793 18737 21078 37375 13530 15715 ALPHA-HYDROXYISOBUTYRIC ACID (M-H)- 2-Hydroxyisobutyric acid 168862 452152 115754 156798 199828 252965 243064 362447 206800 119507 57249 351588 113478 147022 584727 626475 60306 617793 89631 242420 390796 183077 91026 354702 82535 307584 117665 123006 196111 496240 230659 333633 165975 211680 572377 325027 148665 200634 88523 141282 285235 409498 192658 383591 378700 322080 188825 356776 85555 362730 229472 183518 218785 220647 187840 102883 137640 543448 221802 85991 65289 81740 124406 147972 106578 470933 364510 106524 263859 452651 91775 147366 124539 94883 35385 475126 146795 104631 17477 168924 188125 206216 126865 193596 321333 238482 136216 148325 154040 ARACHIDIC ACID (M-H)- Arachidic acid 231137 168340 72633 142185 160749 147564 209483 94170 61548 58861 172733 162502 112583 73197 199474 161342 169616 93627 106149 175092 162744 50760 75190 142902 62905 232366 89974 102840 157370 119920 104482 144734 55317 140571 67060 169799 78747 199844 72101 156726 138528 108165 155973 128448 142122 90259 89920 139473 56634 63712 63892 55902 54862 53995 57047 50680 58580 161135 182454 145207 149340 137128 96211 96471 148729 117601 114981 121648 72659 53000 75470 196686 85603 139430 99767 110104 63404 59497 54021 138042 99479 113196 82041 91291 64623 158095 59705 124482 108771 ARACHIDONIC ACID (M-H)- Arachidonic acid 2173749 1278236 602497 1494448 2288500 4325348 2071260 822753 864147 658653 3160102 2032525 1491661 557432 3548134 8305168 3913874 2665524 2162458 1883456 5104646 567451 1055577 1702342 573080 3660515 593754 1280120 1945820 2768643 1957022 2880748 524780 2281076 563888 1542134 1102424 2125120 895387 3436440 2316072 2496942 2560577 2675985 4077412 1132595 1180996 3723173 859469 552608 556078 502785 695761 768768 540646 690404 498960 8231305 6295449 4087136 3339386 5255394 1769529 1740457 5238624 5424659 3163717 2387538 1648277 673405 1220620 4052220 1541679 2942989 1891162 2189748 750766 749140 632890 6407003 3042388 4608419 2072887 2270020 1954559 1024833 493907 2837712 1843859 BEHENIC ACID (M-H)- Behenic acid 64320 43875 61001 45925 63278 55974 91187 62567 71582 64134 56555 51070 39812 58813 91750 44725 51640 50301 39630 44189 37888 61424 60606 52019 49344 48628 53156 53350 45777 49387 55987 52866 60825 40689 69711 42815 63102 49170 62991 52993 43890 42853 62461 41071 42711 70789 65626 38316 70831 62709 64564 58631 56510 55211 46907 41850 51711 46463 51790 44296 51453 39678 72786 71364 40830 41899 46507 49940 64490 58201 66297 60515 49789 48128 64534 74653 64916 68654 47155 44116 61691 75002 65001 68037 67791 50774 65238 52468 54087 CIS-11-EICOSENOIC ACID (M-H)- cis-Gondoic acid 1132963 738653 56513 177957 775909 714025 511861 90929 36382 32640 689344 709726 131648 40064 911601 872981 537767 93658 108817 938342 1164200 30501 64612 867844 38094 1044179 76865 129093 597904 359377 128889 749181 31976 483110 37138 1420698 72857 1116505 48805 537404 649679 358215 627967 552267 1080073 226776 194356 771438 45540 30193 55416 37838 34630 45417 29284 29615 29319 881330 672459 703377 837375 993891 219728 220631 666008 338028 183421 370072 63338 36994 79447 776173 96088 760823 331577 400155 32386 47504 32468 913408 371754 664435 82803 159591 85879 506880 37558 413582 147674 DEHYDROASCORBIC ACID (M-H)- L-Dehydroascorbic acid 495140 629693 213202 375804 744762 691613 678411 393982 412617 275529 429123 549990 411843 167896 3601 21809 420176 11515 671236 636565 421489 141931 413396 770954 411475 251725 249389 541823 385062 348410 620860 143142 520907 321268 274991 422194 642054 437144 474426 412021 502022 449262 580143 652994 611152 399435 510802 392251 278728 296152 294539 479263 358154 198310 276676 399610 20206 466608 339321 565032 896078 483762 413033 23493 20581 326138 533779 531123 611066 389815 485140 723260 660694 680777 244591 413481 409647 387594 447428 604328 181677 500218 206452 467819 300019 379616 403285 DEHYDROEPIANDROSTERONE SULFATE (M-H)- Dehydroepiandrosterone sulfate 6674660 5595292 6601392 3364866 5788739 16666776 5937319 6024133 18321885 6227137 7127237 10124504 7437819 10593234 3934098 22171645 4553499 20144765 4525793 19077242 11134135 19520619 9261465 1244820 1406403 18091875 5890219 19306983 4726823 1739479 1634994 19813367 20054054 4437585 4232530 17654977 14915167 11728970 12753850 9276681 15589089 21619436 7191847 18954994 11330502 8288737 11041640 5601960 9660124 15478301 21358236 7116544 20700295 11411173 8538855 13599468 5826286 9613048 16389647 18708042 6882035 17110436 8424149 9973397 6720333 9216056 17384464 7211092 17378803 7086852 9273630 15974533 6075615 8979700 3320676 24551313 10427611 3531884 23442375 10178140 2849643 21662404 9574759 2813156 20854457 1045961 1677614 1359236 1086616 DEOXYADENOSINE (M+CL)- Deoxyadenosine 146387 183836 130557 149576 176380 179729 172828 185267 33965 123995 111142 160206 87554 153059 143352 230796 116718 223836 82841 189896 164217 164643 123180 274446 175266 125678 164063 101946 158234 188784 139639 129264 131756 161558 142084 120143 105055 158178 124132 159901 182913 179296 249825 213563 208822 128782 126188 168347 172102 170840 147273 178216 177221 158460 123647 114351 291474 113767 161697 205379 130324 93632 103495 244247 143658 144378 203577 109610 96256 122786 76319 141938 185706 193252 169591 150433 158946 153117 161630 188207 130734 122008 189035 178677 151356 158501 160321 DEOXYCHOLIC ACID (2M-H)- Deoxycholic acid 4320 227412 17550 96470 27567 77604 18224 16025 26151 8095 8119 174034 13685 77940 119352 8890 5395 9664 283302 2081 1565 40639 24472 7906 2362 4260 4448 32902 14275 31437 4564 3530 4068 173552 10452 17298 7785 1854 7036 18031 15865 22752 7959 13737 7462 14966 7481 16688 5888 3041 11143 8094 7567 27887 23444 14309 6159 4160 30150 10501 27295 21924 3899 8849 43488 14289 41666 28581 DEOXYCHOLIC ACID (M+CL)- Deoxycholic acid 12584 36404 9879 44125 54093 29569 80167 28282 24873 69701 32867 4821 20569 14217 17443 74668 29275 60575 60413 20576 9146 13661 15278 14727 13042 19993 73393 13884 13283 17145 11242 36537 12581 31910 24873 14343 13783 24558 43098 11114 21441 37292 23342 10748 14804 50822 23625 29414 9285 12063 17106 8904 9711 9925 10513 18648 10300 22128 25836 26268 17695 11406 20161 27232 17292 20174 27433 20374 13996 21600 36934 7352 22341 24729 22194 21077 12377 31414 17006 29749 27124 21628 18422 31200 22094 34993 33007 DEOXYCHOLIC ACID (M-H)- Deoxycholic acid 199907 625740 104588 784801 1078705 544323 1568911 388591 394260 1437717 298503 263560 189188 221997 1544057 373256 1266724 1119661 291833 131599 208750 296590 158912 300224 1352171 112460 100283 640996 420553 251187 117973 164622 397209 590097 364668 539801 192179 164800 168267 949184 305841 396039 84038 246663 67791 101700 66846 123436 237332 337823 376604 445823 190440 157669 177568 349404 105605 217270 370895 177928 322766 216772 396454 286716 377479 350815 292926 164579 529093 160723 581330 444749 173897 278562 661594 349325 630569 512746 DEOXYURIDINE (M-H)- Deoxyuridine 6706 4748 10261 11332 8130 5179 9629 3323 10022 8965 3300 2678 11173 5816 8245 8315 5065 6750 2414 6031 6013 3825 5080 6020 8451 2260 6691 931 3648 2508 6868 3962 4875 11445 4589 3905 1922 1758 1012 13301 6716 18836 7298 7239 6237 2907 23696 12057 5422 10755 11572 6458 5676 4360 21258 13304 3706 3906 4321 5132 3531 1397 5287 5667 4806 8372 1567 3935 2595 2373 6201 6675 2862 DOCOSAHEXAENOIC ACID (M-H)- Docosahexaenoic acid 2155867 1060868 268109 418651 2078919 2018351 1858544 564452 335433 348687 2241164 1476869 606587 216502 2692743 3721988 1447184 814758 552816 1182760 2751187 163987 334490 1165835 208111 1193889 212315 338095 918965 974457 461698 1424099 152430 1465091 245666 1697461 261544 2259476 525366 2069994 1107812 1291186 2242056 1949822 1896897 894110 755288 1575266 452609 190983 198659 362603 297912 293178 282438 257820 154278 3220379 2443782 1830676 2025130 2081614 1228155 1014262 2189198 1897320 909114 1255241 404577 283338 471616 1668337 575323 1207416 946589 1547302 209487 276071 256521 2379768 1021609 2212430 450427 582254 590207 645380 233192 1539934 614079 EPIBRASSINOLIDE [ISTD] (M+CL)- 24-epi-Brassinolide 579170 569839 552721 568036 542242 536739 587173 538086 535643 587317 564624 586707 564633 573214 606302 549525 570060 535585 588047 484460 532164 557341 532371 596253 537586 543139 582744 576570 567235 547966 563496 561564 582817 551072 573983 575731 579658 536666 583422 540575 531247 544953 556166 560017 589903 592685 603572 553430 547015 537149 533981 558036 568816 560382 572613 584402 556770 556996 505343 546881 573757 565957 579063 581567 545526 539713 549795 568214 544123 577081 578277 561209 544498 527463 548406 564893 538478 564388 565432 538165 537694 577162 555742 554123 600997 530181 531582 531005 559253 ERUCIC ACID (M-H)- cis-Erucic acid 89786 78270 12774 36269 93443 53046 55245 18784 10656 9702 57832 58953 27385 13867 54133 75513 50918 22585 22739 62779 78351 8712 14338 56833 9370 77491 18824 21692 60748 38370 20409 187375 10531 53726 11415 108598 15972 84255 18102 73491 51898 44667 78028 54728 72650 24309 25445 62709 11567 11802 12001 10213 8940 10103 8233 8524 8940 76838 67044 51135 64671 70461 21283 26735 53084 43498 30505 38665 13817 8864 15548 70907 18698 53089 29573 34774 9890 11522 7804 67871 30823 39389 17722 21131 14366 47462 12005 39204 32663 HEPTADECANOIC ACID (M-H)- Margaric acid 202928 375845 134254 231508 371194 266909 299019 212059 108694 99199 243620 323417 126853 188828 427739 294348 317510 181592 212166 434240 400007 232958 222493 349061 227484 494936 208596 239618 338657 273983 231389 238327 190365 299161 177349 326557 176241 371402 87787 444401 291369 217111 386788 303519 335932 210522 248310 264519 126664 165292 237326 206199 193553 204650 202929 115171 160542 548111 321538 334572 366124 366063 219676 323338 197472 332001 186506 234282 203669 212278 266267 340530 123402 380721 267762 280548 239879 191852 243029 125222 267035 336724 99861 215708 148341 187617 162685 221992 173603 HIPPURIC ACID (M-H)- Hippuric acid 287689 359037 160211 3305063 1607182 615372 310668 464664 362658 263452 485088 883848 2820194 224069 403780 599686 158752 3128395 5136797 710239 540535 243811 4784863 141535 109799 296477 143698 4287439 232444 152229 2415218 757122 303057 354822 159344 1888284 5029296 526515 235170 221272 560905 673167 271315 308804 413837 790450 425931 571208 194685 257237 276375 257155 147393 478685 234044 193222 351118 198625 134718 302961 202276 202792 836162 3227148 2250299 3139522 3351899 2940411 3302217 5394234 7706716 300364 519655 438978 218836 236964 197669 393664 103254 141842 3833995 3833060 3169463 700488 269531 369050 2031497 HOMOVANILLIC ACID (2M-H)- Homovanillic acid 5943 6153 5139 6448 13305 14445 19475 12995 12220 17872 6133 6232 5485 5841 13321 13628 19510 12454 19671 4475 5229 4554 6224 18778 1578 4829 5329 3116 6022 4291 5583 5694 14989 16019 6458 6759 4291 13722 12602 14460 15105 13632 16668 17567 17736 13732 13729 14449 15184 14282 16367 16716 16281 4553 14201 15774 15755 15794 18243 16291 1823 12882 12357 15778 15669 17801 17496 16236 1357 14489 15872 17085 15477 15835 17327 14760 16454 18103 14921 18505 17668 13572 14883 14914 15340 HYPOXANTHINE (M-H)- Hypoxanthine 52004 45473 41115 132363 7157 61055 6057 9853 48542 60474 11960 37965 25574 12983 29916 19668 26815 28288 26452 5686 43150 38347 29819 54785 40040 15519 19284 68522 33901 73874 73740 49243 36167 87506 14538 37376 32136 10864 29422 34900 14128 21292 16070 10147 32571 32050 16421 38130 29593 29347 7664 4450 33569 27421 25000 87634 56250 9319 27154 11584 7292 47590 22843 31308 57904 ISOCITRIC ACID (M-H)- Isocitric acid 1637266 423056 478532 504774 1034836 2033699 426163 789719 1805252 1159899 540611 198833 453678 397609 66443 1762855 28609 563565 1402400 645206 1653243 986994 2079978 775627 320424 303260 346378 2073271 773338 937627 343345 429136 1998020 188037 118952 360181 878359 1007397 1560268 543075 2009864 363909 1263979 487760 1628456 1420876 388228 1142223 454222 1149337 1715465 910216 506209 237749 1658293 38272 129302 1231974 354522 2464368 2053387 154177 350047 62222 67410 829382 1672179 674285 2093013 1042541 986975 1482333 2233470 1312692 520224 1307071 636339 340306 1314892 594456 310497 1292187 1317312 443265 803314 861353 1651543 ISOLEUCINE (M-H)- Isoleucine 1230349 1512333 592137 1263318 1911423 1147877 1833126 899851 671265 758810 1242019 1079563 787657 505880 761057 986698 628781 984251 910338 1297778 996854 444903 723925 1410623 985185 1027125 880447 671904 1591366 1560037 1079158 1397335 427396 275870 781782 738176 577423 1098920 518104 373453 1316015 1775565 1214199 1733942 1114674 1431105 675461 1052365 743256 532242 780007 536633 698352 911635 502064 745360 370719 1465232 1250465 1420325 691788 581029 1178056 579615 893825 1073066 852622 875885 878262 686007 1144953 1223172 685371 668209 1363539 1936196 609887 810484 865105 1062138 1252467 1384560 730944 898819 943729 1448952 750650 1235279 772092 KYNURENINE (M-H)- Kynurenine 35342 69396 31845 62092 77942 42567 45665 53511 37232 38685 27354 31356 28802 27180 27600 39015 35400 39583 39035 43223 34152 34196 32554 60932 60087 33444 55346 35598 73915 65230 61798 50986 43507 46398 46108 42028 47868 42766 40394 44450 54525 38605 58768 51507 28201 47701 51121 34034 42947 43038 34903 50638 49116 32760 48598 46531 25949 41975 34864 39645 53338 48040 50137 37745 41501 44883 41225 49063 50858 44197 43576 40136 40480 50098 45684 54890 45932 52086 48063 50853 43905 48387 52034 40696 45561 31550 35460 55905 47957 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 2-Aminobenzoic acid 140330 105234 126644 264261 129583 211314 223012 162890 203586 187364 209485 133992 219707 134025 238047 220186 333164 217555 328872 97967 71007 117486 92933 166955 128824 218136 114731 218832 240485 75168 90961 225825 254279 133684 124832 247322 218993 164550 173784 240875 141756 94360 173836 102645 185134 139461 215130 53261 212287 152534 100654 154983 90602 162526 122944 194309 56451 240644 131735 194248 154167 86893 297694 176414 48149 224109 122316 144991 85010 295339 172556 199444 60354 196972 183986 142694 179369 150067 145921 102379 219134 184104 105035 234588 190417 91237 92171 101006 115193 LAURIC ACID (M-H)- Lauric acid 174492 124470 31639 54445 164924 206461 161833 39162 29227 47253 158961 172766 50001 29773 108814 156570 207806 53225 66565 221712 224903 34061 53797 256102 46651 197563 33460 58592 160384 140193 53549 238318 32295 145195 32727 200638 39512 255745 36084 144691 125186 109871 208458 112722 92455 158774 150611 220255 34081 34874 31140 41299 48064 33625 29992 30296 36275 139484 156223 180006 156852 122403 230974 145063 220995 53198 38039 78353 41525 45379 74194 120505 54331 290816 111839 172705 41146 40931 33899 306124 158083 340727 57802 104986 57403 83268 39665 156402 54148 L-HISTIDINE (M-H)- Histidine 26920 23859 25546 7862 24254 26804 29462 24804 14686 29466 26733 15520 21940 17014 15724 17837 17216 10077 19014 25532 16436 22508 10710 19649 17977 18009 26822 16764 25388 26182 17170 27386 16584 32378 25531 15299 10001 26354 19175 21394 25429 33473 27027 30131 18838 24248 27473 29012 17382 21752 23221 20806 24375 16150 26062 23960 20775 16853 11959 15849 17628 26123 21038 22336 21920 15645 9261 15878 20618 18832 18739 18760 15885 24565 26537 33443 24258 26251 29323 17641 20386 22366 13051 13353 14953 33537 23445 33938 25619 LINOLEIC ACID (M-H)- Linoleic acid 5936042 4523809 1474231 3777367 19629228 30539104 13238297 3121547 1919884 1576797 8058721 16476516 4312099 872337 20648075 30535437 13613197 6169998 3392630 8129349 24582899 807200 1871000 6979466 2325745 20974710 1800763 4864351 14533083 12800532 5124399 18071552 710340 16266449 1458813 5002792 1845816 11129115 2793743 20597476 14867745 14301901 22982582 13113300 26399245 10524118 9336127 21333693 2538254 904484 1207505 2228833 1806636 2397115 1078211 1352044 553038 23709452 21673511 24249713 20179288 15056850 9914570 7939398 19586500 8732615 6157776 9715996 2602456 1770887 2897847 20448113 2791497 20157630 12086676 12267858 1250615 2643631 1493845 22141985 12850824 19400433 3288194 6468210 3179750 10130840 1745691 13772846 4947272 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- Tryptophan 1025868 962344 1035801 1047766 920904 977231 1060050 975882 943415 1078525 1026776 1109729 1035753 1090739 1064466 956008 1089543 977574 1089348 856169 964707 1012443 1106568 1112750 996315 1030389 1048815 1045018 1042244 988258 1035564 1023164 1104499 981865 1022933 1108808 1090385 972910 1043963 980464 902415 946218 981580 965672 1062898 1061206 1102107 951768 976571 1014749 1002461 1023681 1010930 1029464 1050611 1039461 1021865 934234 929163 1012051 1001594 957357 1101860 1058129 960883 943202 981259 986165 968019 1097934 1114713 1027766 997592 961199 1027713 1054739 1023755 1029911 1067117 961894 1060849 1117753 1020502 1092327 1129834 933548 972220 1004067 1037521 LYSINE (M-H)- Lysine 4286 9185 4988 8739 10195 9038 6303 8067 6967 5584 5640 4287 6212 5870 8139 5108 4905 4931 8234 7739 6147 9111 6619 6954 11060 4072 7931 7177 8290 6301 4388 4589 9884 6316 6572 6688 6900 4889 6819 8410 6632 7421 4853 5943 5687 5589 5594 5433 8503 4389 5440 4476 7265 6441 9128 5887 10299 6028 7529 4484 7827 12655 7365 7744 6820 7550 5168 9109 6792 5516 4750 7150 6405 6742 7711 8527 6789 5791 MALIC ACID (M-H)- Malic acid 39865 22929 16152 57398 48335 31655 37362 36553 30632 39709 13623 45527 35702 12433 69193 36152 42367 59969 19540 32156 35850 29325 42383 26004 56752 11740 47125 37494 27907 46043 13741 34758 32764 6144 5441 31030 5479 24831 47947 66230 43896 47499 32667 45357 37369 29071 28084 31648 40948 43116 43345 23065 35693 28782 33954 53484 56926 22716 17558 44409 49201 30987 48202 47880 23630 56779 32073 22258 13899 34447 48521 57686 26019 17768 50288 44510 30353 36570 37573 21325 39935 32794 45049 28114 34357 35146 MYRISTIC ACID (M-H)- Myristic acid 1157504 1088446 429940 519567 1231651 1608399 957144 548985 481308 477707 984372 972936 465006 414387 1144397 1329835 975751 564974 555793 1463258 1216492 449015 428766 1508101 497543 1209001 448477 578536 1030473 842726 575152 1073826 398330 915000 435093 1270396 439664 1727931 463074 1225686 825275 818008 1302695 882180 1021088 1101729 1068513 1211979 504665 435327 483388 496051 481479 461548 476004 498317 420479 1249738 1067925 1246408 1053132 992300 1231692 1085396 987980 650897 510106 681403 500437 510489 610659 1142565 421316 1530032 1017804 1154029 508364 521700 488179 1630674 1082849 1744736 584702 769561 610143 692654 435749 888312 536864 MYRISTOLEIC ACID (M-H)- Myristoleic acid 247891 234273 20727 32248 346681 442173 218937 31609 28505 27718 206449 125495 18799 16966 224235 325954 255939 52702 55664 556568 185789 20519 31549 574358 39054 311153 20319 50215 263488 181484 49658 405225 14159 183601 13608 447651 41646 296988 19924 310231 196428 196882 376042 206532 207241 277133 207370 449679 36598 17235 31164 26971 29324 38360 20824 27500 17032 282415 256617 437461 253298 225981 428411 179617 388948 78025 25291 56764 37809 37994 23401 192538 38516 548542 228786 331570 22285 41294 22422 587409 242879 464928 51348 95592 51598 91766 22564 138578 21829 N-ACETYL-DL-METHIONINE (M-H)- N-Acetylmethionine 14759 18931 13492 16422 15396 15208 17165 11511 10795 12614 10946 14533 13111 12526 3291 7543 12584 7523 9059 16261 14060 12108 13451 14622 11046 10675 19989 11101 18733 6399 3818 16286 14178 13685 9911 13978 14782 18928 18900 12410 14514 13522 14693 10676 13274 12377 12980 10972 12157 13065 11889 14667 9369 5716 11097 11918 7126 8727 12698 10143 16285 14589 11203 12347 5733 8906 9340 15253 10613 10728 8933 11662 15579 18153 16479 12591 14244 12331 14678 15566 12054 13129 15058 10302 12407 9542 8931 7049 N-ACETYL-L-ALANINE (M-H)- N-Acetylalanine 87436 167364 58761 111853 135338 101979 127554 87032 82086 80548 77126 119096 64741 67410 136729 113118 91527 82326 96222 142442 137618 77185 91973 117700 107971 80102 118412 59134 128603 99205 101103 124375 85348 113497 74499 117522 87534 142624 75845 102210 142952 118707 132124 128658 82445 137809 99264 92242 89363 91554 81855 80189 96475 66806 81136 78321 68141 103600 75174 105674 96750 109800 109197 61916 112594 101603 78136 76000 112724 91701 89313 104171 80715 118238 132558 148329 80876 84911 95574 116228 83536 123061 99707 90299 97549 110969 53458 98762 53747 NERVONIC ACID (M-H)- Nervonic acid 185141 152553 44592 88274 118020 99131 105175 53103 32498 30013 101064 91120 54387 33225 157298 136585 84393 60798 47663 112951 98530 26521 32355 92855 20903 144547 56008 61292 124791 80719 49832 137169 29914 121719 38822 160039 51990 116066 36000 102825 120352 96163 136156 103519 108487 72332 77711 125533 35710 26457 30151 26450 22972 25683 17521 13763 20913 124610 128421 89942 131937 119942 71726 82848 117099 75317 79922 80850 39139 23111 57071 92900 54990 95241 89699 105768 27021 43752 19479 128069 92908 106304 55108 63428 49594 110455 36785 92836 63353 OLEIC ACID (M-H)- Oleic acid 39659795 35141119 1498216 4435426 32623227 37936318 25320539 3352575 1639244 1715747 31827910 24778216 3340474 890802 35717558 40820449 21678668 4961485 3612781 41832241 38496329 902661 1717431 38720697 1892970 37521644 2020660 4493529 23486576 14213971 3804792 30533944 767832 24569932 1218086 44274230 2023113 45656675 2183920 31854537 26796172 19780753 35757086 26515058 39550415 13852901 11001099 37515397 2380910 890992 1134454 1861288 1645419 2089332 918418 1204495 564866 38210467 32173938 31462175 31413903 31786629 12578202 11464154 29473379 12552010 6057187 11231480 2387894 1537554 3339636 25762998 2454544 32439337 19553762 22165605 1232399 2656970 1530474 37296033 19773637 33260445 2899791 6340205 3478935 16750006 1629439 19295831 4611874 OXALOACETIC ACID (M-H)-[-H2O] Oxaloacetic acid 310254 319091 343602 316939 321127 341856 326175 326345 336335 332883 326179 326913 373597 264193 602385 575280 413486 559954 350142 340240 335081 306864 400196 335351 357509 413566 275312 337227 354013 352316 405866 320928 363862 304187 336907 336060 411883 290792 331746 3473 293910 306128 338633 286620 309471 305936 328532 351983 339076 212749 322104 340136 295618 339351 338342 322897 346883 538142 586340 406310 417991 388064 362359 397016 407320 552603 530847 363187 345191 413552 368860 406423 427005 369173 322609 325854 299125 337072 308035 346631 308418 330524 391407 387749 313181 327533 325497 294439 362493 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M-H)- p-Acetamidophenylglucuronide 5611 4309 3717040 35349 16159 2926 4817 6338 PALMITIC ACID (M-H)- Palmitic acid 14567797 14435508 1266826 2655123 12510776 17776557 8228045 1958059 1519904 1579897 13079581 9620411 2037409 1387829 14123367 20222162 9676936 2672084 2506214 15934319 17478246 1631060 1529033 15007169 1863801 14713430 1567996 2353681 8966443 6008482 2516644 9430245 1213757 9299654 1381602 17525650 1427341 21773795 1619157 14750278 7975112 6146212 14523791 9768957 15927765 4252613 3927785 13410285 1450937 1168545 1380756 1688314 1522328 1384820 1451003 1610068 1250700 19577902 12008549 13429648 13670660 12001570 4305469 4151856 9569081 6956430 2989714 5532605 1521534 1623158 1968314 11210163 1496429 12778682 6472174 7028254 1707860 1765343 1754948 15731517 6932182 11984331 1925494 3329492 1891104 4562750 1322474 7230557 2343173 PALMITOLEIC ACID (M-H)- Palmitoleic acid 4667307 4189972 361234 776348 5619206 7355936 3482394 1010022 534635 523311 3724989 2314331 714687 286050 5296990 6929345 3349084 1351140 1235594 7649347 3274202 339203 431274 7031086 623477 4669850 465537 1407284 2995848 2508517 1103290 5418721 292433 3172731 360154 7755719 647438 4831502 531410 5546627 3593932 3513141 6166130 4057439 5304265 3467202 2851632 6510753 794054 330574 817784 602761 589884 671597 350289 414282 285386 6332602 4938453 5526099 4525220 4441275 3537533 2421043 4747623 2077404 1339731 2017804 846392 575326 733794 3436516 747091 6454386 3745485 4349017 424072 800618 444689 7738898 3911392 6305486 1069850 1955769 1056946 2398892 441628 2832413 1196904 PANTOTHENIC ACID (M-H)- Pantothenic acid 38044 39479 36717 32716 35736 46211 40368 36298 43391 39905 38375 52669 38336 42981 26671 59213 28723 36048 26886 26021 84077 18769 66146 52505 45790 29112 44451 26195 34324 46469 40103 41166 35065 34187 32364 60119 41762 32637 28440 28623 29283 20929 28842 54520 32099 39321 35024 42592 45845 21333 23354 26362 51601 33879 37488 34775 35225 52110 28061 26406 20200 57384 36771 34691 38012 45657 18325 32855 47695 32270 35163 21728 2198 34784 51891 30799 42422 50200 33041 40863 56778 44224 39141 59396 37042 26074 32568 28873 27665 PHENYLALANINE (M-H)- Phenylalanine 2430071 2543030 1884456 2050257 2813128 2300885 2704187 1977797 1750327 1685382 1957781 2217937 1545995 1652835 1321388 2650381 2168437 2625269 1702880 2142857 2180936 1358476 1796521 2684415 2129843 1704903 1985490 1392550 2455227 3248881 2689249 2675019 1963802 2905787 2025162 2270384 1888137 2157229 1652160 2890078 2477930 3152776 2745183 2828737 2080351 2692973 2703886 2199838 1826988 1830517 2161687 2003596 2092894 1841947 1735560 1716531 1260863 2430217 2940295 2767096 2450887 2718693 2202837 1842743 1900794 1853048 2417131 2009148 2069884 1514584 1847362 2460119 1474169 2731509 2905679 3099642 1909326 2251703 2002764 2260970 2523629 2599902 1935142 2262144 1812856 2471057 1754057 2278181 1598776 PHYTANIC ACID (M-H)- Phytanic acid 119349 162018 25378 127984 101762 71658 65608 24046 15387 32765 96668 104014 51050 26531 99307 83279 90319 21763 34245 134120 142834 17155 30508 70604 17572 107937 29529 26349 255039 93653 44261 66217 20328 76729 23963 112525 28013 128562 19022 76322 79680 46454 78863 74289 72340 51744 58180 96063 28076 31833 18158 15519 15704 17586 16729 26996 25444 122776 115856 127048 100417 179703 72614 67547 106251 97808 46923 64541 33978 28694 39969 125221 43278 93627 48947 64093 23271 20040 19859 160041 62088 108436 34464 43546 46369 75927 17405 76891 51068 S-ADENOSYL-L-HOMOCYSTEINE (M-H)- S-Adenosylhomocysteine 1299 10932 11231 8956 4364 49171 46066 33115 17658 18088 8657 10683 3452 34383 2311 47511 2399 8459 949 2721 848 25874 15843 1792 5388 647 1070 2542 3138 520 3844 8107 55017 1474 832 18173 9506 54728 139832 63730 4567 14978 27417 17046 67339 73413 74597 38837 52392 26573 6219 3058 26801 8886 6563 3825 4512 1711 30310 23152 9745 55501 8436 3764 23351 2530 78726 9007 47976 65606 29225 6934 10577 55060 5368 12906 65033 123726 50629 STEARIC ACID (M-H)- Stearic acid 5967028 6945353 2077002 3155671 4945501 5569817 5401944 2777614 2286391 2147332 6518952 5529403 2382513 2255621 5670544 9996438 5354923 2628511 2711219 5911108 9780439 2329820 2598030 4958818 2390011 7598223 2456259 2651499 5826692 3979901 2997666 3892636 2134358 5315717 2345902 6703912 2531484 10198988 2118711 6184273 4472029 3436991 5546398 4620810 6173893 2804027 2951156 5336828 2437615 2016337 2239784 2321491 2268437 2238418 2145482 2204212 2023393 9805969 5485297 6328688 6258873 6255449 3134200 3525043 5142726 4463965 2576078 3304546 2750947 2373580 2608285 5468966 2169571 4503741 3385913 3530069 2317165 2290508 2340751 7149274 3468719 4178704 2773289 2731908 2609375 3414577 2222224 4212811 2690778 SUCCINIC ACID (M-H)- Succinic acid 180118 195909 158592 244635 245809 180527 246787 103595 146404 132320 271160 200002 224435 134277 153809 207544 166162 155714 232873 163874 275140 104195 235772 194460 136498 157072 100035 173208 203758 325938 435413 245282 109658 170267 105753 167513 165028 164303 139010 149422 128471 197206 183888 269336 198634 196035 205731 134349 134581 102792 124217 135539 155167 126710 131201 126167 122833 207817 105145 113493 202679 242592 245911 197497 190412 200416 123728 129686 276460 213605 251353 174198 129952 195592 179165 223581 133805 156445 135885 202915 323939 219326 200586 325119 181097 142719 125806 325635 439309 TAUROLITHOCHOLIC ACID (M-H)- Taurolithocholic acid 34822 20476 26286 56207 57141 26070 16650 19081 37988 23469 13790 52819 37819 37471 24537 85310 13241 17144 18093 19255 24816 42758 32367 24135 20085 42229 13487 21177 24310 41496 30482 38731 42272 34156 39426 22197 13551 17727 20066 25825 26176 14067 11832 41525 42592 53152 39351 33413 36036 42449 21426 20114 41203 15665 35605 17451 40448 44516 27511 20257 19726 14440 16415 THEOPHYLLINE (M-H)- Theophylline 58843 24086 26936 114301 78589 100294 39368 45396 7299 13414 341098 14402 339172 97729 95094 73390 18729 86670 156259 22295 23219 32813 32434 33682 28548 552934 548605 28268 22272 2908 8625 8276 10386 55480 4459 4481 11921 65280 81601 7741 108824 74335 263133 3562 26794 262317 85408 6258 70769 273680 6760 19746 94261 277111 28694 461805 27822 417359 13683 221572 42153 17428 197077 34502 34207 31641 148877 130534 TRANS-ACONITIC ACID (M-H)- trans-Aconitic acid 219330 247342 140134 241184 273525 272496 278339 146906 215068 137732 197022 249316 209091 161289 339615 262915 333910 261980 145644 332864 301344 158556 63799 167329 56778 343185 202020 87272 124776 214084 239698 116993 115413 389305 232703 200357 169029 151445 146759 216069 177985 231723 146639 78029 237141 206647 113895 111196 68033 138392 170454 131268 106080 170095 357231 222670 277802 293904 376634 93276 184671 261154 306148 278232 329708 305003 241292 252213 293869 135738 99422 182905 82039 233767 243683 366429 254898 176254 169217 139850 214447 173341 TRICOSANOIC ACID (M-H)- Tricosylic acid 15434 6137 14769 8999 6997 8119 6382 9666 16244 15671 7057 7805 7456 10401 9569 6520 7132 8859 7251 6360 5807 19930 12359 8386 26823 7422 8445 9165 7240 9567 11172 6738 17734 7568 15354 6466 12105 6181 11330 6374 6815 7124 7744 7256 15488 11814 13280 5819 12792 21782 20633 22897 21522 20972 30682 29829 22159 5219 8718 7843 7478 7858 14065 15531 5995 5020 8658 7869 15066 26881 14442 7870 9721 7707 8565 11489 21161 13994 24035 8270 10785 11132 11943 13211 15681 8745 15045 8970 9426 TRIDECANOIC ACID (M-H)- Tridecylic acid 12813 21725 15548 19610 7710 9362 7356 4182 7473 11707 18706 13773 16846 6136 6530 7328 10179 4456 13703 15447 17068 14708 18679 19462 11253 11683 19908 17047 17678 8743 16405 12357 14397 7284 10757 12928 17796 15312 14621 8085 6085 5649 14985 6195 7064 9240 8910 16477 8140 9133 9113 11157 9417 9699 11359 11350 11249 6502 7152 8582 6723 6700 12236 19080 18547 4075 10621 5700 9090 11838 13782 8588 16227 9830 7803 8151 10062 5004 9843 9701 8765 13692 11718 14380 11076 5840 10312 7866 9621 TRYPTOPHAN (M-H)- Tryptophan 5062630 5707856 4095574 4496189 6226676 5155417 7154492 3992710 3977724 4152536 4467832 5477920 3901848 4178569 2743137 5222088 6042401 5475100 4940531 5167327 5548670 3814242 5176353 5489588 4618194 4281107 4030705 4017599 6331948 6667932 5437783 5476643 3851877 6116305 4184429 3863958 3631747 4865260 4069100 7510410 5746552 6849695 5409335 5415802 4510215 6419993 7565619 4422198 5096113 4269231 4826493 4179751 4188598 4317938 4367498 4567614 3524762 7006209 4781699 5732164 5817825 4559046 5711566 5913834 3979924 5965073 4670874 4762870 3973967 4273197 5462903 5282377 3392728 5200505 6337788 6355568 4342303 4797560 4210559 5098759 5200173 5556291 4634227 4653538 4431700 5100072 4039368 4297883 3428378 TYROSINE (M-H)- Tyrosine 1508765 1113192 961149 1030704 1267624 857220 1242878 881456 645103 728138 1345753 888579 1013459 595099 902897 1064925 881587 887591 800812 639107 645367 392712 547343 936495 774975 529947 824756 404953 1378471 1413580 857630 1075733 572462 1072063 784310 549768 638894 895592 742685 1328141 770951 1122318 1274872 1376047 668073 1217829 1448356 808924 775945 350012 853271 868897 827560 685082 894686 863315 525087 1123204 753025 1354057 1091055 976384 1119073 1186385 664388 870118 559567 837847 737202 786259 1096621 1186675 647433 1064431 1325479 1018578 749834 951365 767292 617072 1086601 908148 536363 912255 620302 1112153 798982 1239478 788410 URIC ACID (M-H)- Uric acid 6419789 4884262 949332 1626855 10448519 9785748 12522287 2727361 7524496 11597402 4447616 926400 4926155 608551 8421709 12115785 1203694 11733193 8702991 9674923 8570794 978940 4566096 12630513 6369618 876490 2257501 3266765 8322882 5848398 1781190 10791132 3938357 8003461 7801156 3341154 5605235 2322370 6916223 9335647 5933753 9484432 7271067 9656976 7677840 10279618 8934297 8419790 8747261 2648492 6315928 7274049 4843471 9125583 3415273 1662560 1090460 13885558 8726343 5553308 6533490 6282109 4282767 5456709 4460542 13313191 9311566 4656386 7921649 6576358 6540905 6029250 1385220 7633210 9596913 9931533 3450793 7226711 10689174 4947646 7762881 8858951 2979511 7217596 749169 2814957 3459742 5952354 5104298 URIDINE (M+CL)- Uridine 2262957 1888348 2041285 1559096 2245774 1851023 1917745 2188264 1795970 2160789 2076607 1961680 1604242 1698576 538554 1368085 1511681 1108330 1111124 1954065 1881803 1754647 1926983 2101576 2340784 1431117 1977320 1527188 1644961 2522005 1917598 1890926 1358367 1879524 2106342 1417486 1275391 1995291 1732270 2226942 1554677 2097444 2276408 2296743 1750126 2394148 2468683 1869777 2129157 1661059 2102194 1955023 1975332 2237812 1872679 2128165 1384341 1797290 1272479 1645279 2485060 2299043 1510179 1957064 1675157 1420984 942464 2393415 1372572 1648424 2333516 1508350 1701448 1983642 1999233 1909019 1833399 2340502 948328 1944097 2043941 1634708 1943513 1731993 1428338 1713991 1692362 1917083 1511972 URIDINE (M-H)- Uridine 290141 267509 263587 218078 442454 278191 247121 415888 252431 343113 258254 283455 215672 251351 317634 224726 151134 263747 195388 297977 258053 266650 276994 204219 340617 260363 321795 283393 238432 337100 266572 220895 267141 269983 278715 266936 239194 260950 216129 354227 363126 263795 262814 348758 278975 292595 331559 291034 380813 239487 319402 316337 235018 324110 223457 198631 198442 315530 294661 210519 399964 370281 284220 287904 241029 338469 202820 401132 148689 232722 353843 152078 365861 387959 186404 257344 141303 240954 206788 347284 285888 179855 340337 221461 180373 166319 235975 268011 222993 VALINE (M-H)- Valine 16680 18663 1409 8760 34759 35027 18246 20406 23432 2373 15260 7727 10742 4111 56559 18149 6372 16545 12970 6071 16318 4443 11631 25166 13003 12827 18397 9189 11158 22453 6865 15876 11134 9106 26071 34765 21063 19370 20754 39434 18346 15453 13909 15765 20296 15114 9568 7073 40355 38693 9426 15902 19430 8900 10836 38331 7259 9457 13156 22344 8754 27074 4361 18695 22102 9489 9398 22564 17576 7793 11487 10860 XANTHINE (M-H)- Xanthine 152450 99961 121262 64822 153835 109324 111391 83986 69632 58807 99239 75408 93548 59250 69968 242929 82190 169784 84876 96645 104178 56898 64876 95306 79271 59316 62815 43501 103358 112369 98844 122950 71072 141807 71128 68502 81796 87516 56612 117048 103643 164537 131247 104713 95126 93251 112080 99935 85489 48929 81757 75910 87290 66864 51807 64307 58556 164600 110806 118319 106892 80170 112329 92269 73343 143214 91559 111609 55547 56328 85236 101154 65744 98793 110025 103249 58292 66568 53319 78096 114320 106462 65795 77829 82060 107472 63466 51647 75251 ZEATIN [ISTD] (M+CL)- trans-Zeatin 164610 166048 147565 148639 157987 161612 148130 150006 143040 144556 163400 165848 154985 147395 147990 173257 158455 150877 152300 152164 164482 149093 143687 162848 148143 152670 156214 153804 159177 159919 160508 159520 145600 161802 148494 157495 145312 160881 149933 144291 159371 158824 166159 161002 159860 147186 143901 159598 139244 142002 146687 150758 145637 142399 139690 148795 146774 158614 150633 162921 161424 155741 146827 144672 149159 154797 146786 153984 140316 142093 149025 149970 136333 150702 149567 148595 140231 148500 144200 159638 147053 152063 143971 149306 149767 158099 146947 152400 150129 ZEATIN [ISTD] (M-H)- trans-Zeatin 792924 763574 773843 820276 720365 716172 733522 730035 735526 716332 795102 817056 806261 776823 753231 686858 802637 723750 778535 741967 773962 730847 771897 788483 786312 786181 802066 812059 814248 799152 848579 758281 750332 780444 782793 774614 772054 742194 758831 728218 729879 736268 758733 741194 753794 761177 765641 733921 713439 765777 732054 772034 748249 771337 753923 771474 767321 674254 750894 778732 756112 771630 798917 829115 739155 665475 746462 784667 806288 792429 783063 800425 751674 712350 764503 765852 753800 762622 785684 717007 782279 772826 726951 778536 791648 782067 746299 771756 803471