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 16:0-18:0 PC (M+H)+ PC 16:0_18:0 120773 217771 57386 204953 256564 152983 142732 163210 56730 66706 170926 354267 120835 69613 99325 150434 64807 83868 192850 186453 193178 34369 76906 132800 53008 184167 214042 96440 212087 135829 109869 182420 68226 116402 43852 148919 75601 143126 92708 190393 151469 143722 143612 104497 164508 119878 123511 144978 51413 59067 23990 26711 39324 39098 29733 76827 208430 110615 157501 181627 124061 156468 101911 150931 171326 106345 105731 49734 37296 73111 124697 128655 133082 215369 124235 54242 106770 60524 138266 236236 113511 52466 167175 48601 145876 51012 115071 102413 16:0 LYSO PC (M+H)+ LPC 16:0 13721162 20938605 9236924 31467541 17462736 17178617 14584794 14385563 11001972 11486505 24025533 26821994 22078761 12484111 18642343 30131600 9938326 22626609 30925300 23624128 30904325 9277288 17496886 12322925 7384842 26599248 17162025 21564394 27926811 28919633 28175443 21358696 13753795 15492752 11116082 17138330 14181486 16994740 16580313 20445907 19000961 21421832 16480375 14976009 14867545 17108751 14683221 18620490 12058565 12949895 9568997 7959857 11288324 9525012 8270598 8249183 11479683 34563904 26961351 28232621 32830547 29205571 23509623 15438403 29118531 31831590 29101698 31630797 15902209 10656793 13296662 32339595 26358643 21745834 23217527 18055703 12804389 17227065 10556544 29094900 31589197 23266565 23903379 31155406 16163675 19699082 12192808 20634853 22764919 16:0 LYSO PC (M+NA)+ LPC 16:0 6597706 8015010 6067096 7941593 7411649 7527446 6018012 7116632 6349470 5967795 8131634 7803008 7622003 6298629 8020575 5095621 6473747 7878159 4972072 7350614 4121455 6136908 5810242 6812852 4883269 4782226 7181805 7677819 4643736 5266141 5072288 7665928 7000130 7204838 6636697 7630833 7310632 7399578 7334956 7873931 7358139 7699119 7341672 6833790 7228925 7316285 6986015 7327609 7009221 6701497 6149379 5836881 6739696 6398179 6082329 5646458 3772786 5234359 4983844 5626918 4948574 5015482 7744806 6982931 4748939 4964304 4833252 5332412 7095591 6362511 6713113 5265487 7670242 7658852 7848010 6930915 6556040 7328341 6108362 5239061 5054919 7975582 4850769 5185734 7257360 7550831 6686679 7668033 7903102 18:0 LYSO-PE (M+H)+ LPE 18:0 54657 93847 102855 131786 90500 97820 95212 51639 58276 61200 98802 56730 90124 77176 62113 131220 99783 79542 86143 98592 60028 83102 128080 117464 78469 80916 41290 71748 56534 113845 80307 95501 79769 60066 87628 70825 91183 46141 44094 46674 112499 87134 77894 86077 56241 85410 69655 110983 84510 91379 37287 84885 64928 102440 97587 81776 42917 70185 70993 97537 55625 49307 104219 93256 98670 107573 1-METHYLADENOSINE (M+H)+ 1-Methyladenosine 5224 5551 5442 5765 7918 7264 12836 6826 8210 14074 5684 4690 5645 4361 14116 1950 11744 13971 9036 6277 8010 4049 7543 8659 5384 5260 6874 5722 7816 8152 6991 5502 9039 8720 5906 5043 7022 7499 7306 8150 5977 7932 6234 5613 5270 7257 7592 8882 6406 6975 7012 8140 5345 6115 8018 3492 15487 11217 6302 9750 7669 7133 5317 8376 14771 11551 12007 8915 6726 7272 8519 6852 7243 6929 6875 6679 6342 7439 11041 6934 8654 10817 8136 8273 5461 5847 7157 5953 1-METHYLXANTHINE (M+H)+ 1-Methylxanthine 1709203 1734022 1361578 1422910 1910711 1551361 1816702 1362498 1215634 1242887 1432454 1447131 1171141 1210320 918158 1756221 485300 1679365 1261166 1600738 1774873 1056357 1335950 1664351 1202963 1262540 1318881 1022282 1636389 1970299 1643807 2034272 1387043 1869528 1388289 1646567 1364408 1606929 1207253 1670203 1700074 2119057 1907889 1917050 1413138 1840069 1780436 1574580 1242458 1242800 1420355 1330961 1412058 1268337 1049535 1247869 998004 1639105 1925995 1723333 1665165 1754206 1515007 1432616 1337714 1288949 1675743 1451619 1399857 1088576 1316735 1646030 1074117 1867511 1905069 2092412 1346545 1547547 1468329 1624444 1664455 1664367 1402424 1507964 1270515 1790487 1211701 1585955 1183430 2-DEOXY-D-GLUCOSE (M+NA)+ 2-Deoxy-glucose 133255 130794 164557 103461 59329 95531 101489 79323 135712 152816 118229 23010 135967 36481 142149 263749 288193 122548 58980 34765 106243 18360 38170 50631 41184 131610 69747 83469 85248 53627 116495 136047 114593 135858 76403 72433 75929 136230 73994 79319 177580 105090 57525 147866 114485 101549 117593 123360 104615 209024 142357 89623 148589 157720 151898 157850 210973 226272 69411 59389 26984 115990 63337 108694 269350 268310 52796 51480 122864 89256 81619 98328 76180 91331 83504 98670 115510 169331 80759 65427 91284 47653 64926 106564 112978 136079 101095 94409 3-DEHYDROSHIKIMIC ACID (M+H)+[-H2O] 3-Dehydroshikimate 40202 31682 43794 48200 19871 20877 35671 43293 38038 45612 44514 30328 52257 51651 55220 55166 30555 83466 45923 29461 43621 45086 57767 22517 26904 77739 41138 69444 45710 35514 45731 40108 50792 41126 49207 58963 35971 34945 49315 54060 22359 17540 38029 13633 34001 14974 16171 33663 52430 61639 46565 19808 15037 26449 52598 46853 53200 57088 18275 51499 33164 46936 21307 14541 54420 84215 39745 43918 46219 24414 31602 38267 19306 40876 33103 80678 21629 38558 61732 45023 19294 40569 30701 52169 44049 55091 40748 77029 3-HYDROXYBENZALDEHYDE (M+H)+[-H2O] 3-Hydroxybenzaldehyde 42629 54018 24178 435537 220282 86051 44574 63259 51925 39934 70955 117381 378167 32141 57783 80418 403863 646214 111435 87216 36695 610225 21443 13823 42984 20894 565409 33802 21712 310642 110933 42056 53467 24229 249618 627120 75496 33807 28369 83677 110406 37894 48676 55681 109659 63178 86985 27777 39007 39245 7068 38135 21417 56570 36984 26997 19312 51685 26216 17947 41556 28883 34811 115910 439519 350531 404584 421391 383501 441149 677090 897649 45561 73264 64602 31556 33284 29987 55064 15650 19996 528326 488491 437375 112080 38327 52671 278552 3-METHOXYTYROSINE (M+H)+ 3-Methoxytyrosine 29705 24483 29427 24401 18228 20389 30419 17040 15291 21117 26132 22847 26539 20970 10915 18999 7729 18565 24882 29163 13997 24419 10991 21505 19773 15900 18051 21002 32598 18604 17672 22039 16720 24066 24884 23169 21725 30989 27417 22471 13871 16915 18902 25178 27471 21322 17486 31333 23725 16392 22234 20257 25216 28900 17177 13983 27173 20053 16022 18237 13436 16239 18092 11813 29591 18322 12894 12295 22754 23223 14601 19027 28997 35656 23267 34052 35341 24725 34429 29741 26584 36169 29695 17378 33892 31006 26963 26778 23708 5-AMINOPENTANOIC ACID (M+H)+ 5-Aminopentanoic acid 1176354 1476617 898120 1124654 1400946 1267130 1377036 1069671 977733 1008275 1205791 1191937 1043017 952646 1077661 1184458 72278 1039033 1107782 1369753 1339226 853801 907901 1499375 1297960 921034 1088536 854379 1431092 1338955 1219663 1383711 840529 1478868 1058401 969717 824984 1296871 826093 1291484 1263060 1377956 1155924 1427556 1470810 1196202 1557475 1150022 1045447 829150 995301 751223 1048140 1167740 785921 1240259 743646 1296849 1183292 1330974 1286998 1154415 1019818 1046856 959073 1298822 1017513 976062 1045576 831699 1223936 1116099 794215 1068824 1195285 1655107 880914 958396 1211830 994413 1013231 1402557 867938 802610 1141888 1211741 1043410 1106585 864555 5^-METHYLTHIOADENOSINE (M+H)+ 5'-Methylthioadenosine 6197 9717 6380 4480 8067 5306 7290 7643 4867 6948 4626 6010 2658 5420 5470 4984 3419 7177 6390 2146 7685 5733 2924 10768 3263 7005 3847 1991 9596 6196 6338 6657 2929 4239 6187 6054 7603 5858 6234 6644 5625 3732 5942 6411 6435 7565 5314 4842 4892 5537 4675 3707 5884 5983 8313 2678 1763 3044 3569 6956 2424 4056 3430 4018 2698 7996 5680 8057 5775 5781 6449 4214 3513 3473 2869 6076 4989 5-OXOPROLINE (M+H)+ Pyroglutamic acid 119820 148691 167540 116952 121446 129662 133773 128866 157987 190260 115394 155187 105563 245654 221698 337051 217024 257007 160788 172285 139035 127271 168807 131735 135335 148489 133928 161056 185003 211357 145525 117032 128628 163764 154097 117413 111297 107641 92194 144742 147722 121772 178550 158049 151704 135900 112583 133789 86653 170185 144788 119364 105171 134679 137284 302737 333614 328212 136212 186922 220893 131002 188374 268135 234180 235964 173286 138743 136149 209595 136392 112482 116547 136842 125426 147772 129473 137561 154298 283366 125186 177490 268865 146987 135982 177088 227170 ACETAMINOPHEN (TN TYLENOL) (M+H)+ Acetaminophen 5911 2506903 19818 12218 2020 10226 ACETAMINOPHEN (TN TYLENOL) (M+NA)+ Acetaminophen 4122 6511 3221 4137 6245 8335 18208 5172 7528 18639 4541 5950 4185 4768 5687 8253 7975 4663 3584 6401 3565 3753 5128 3987 3512 6148 3043 4015 4860 4432 7286 6589 5217 5452 4378 3987 5589 4381 4926 4710 5783 3350 4148 4716 5145 5333 1910 4400 3432 6004 3627 4698 4416 2464461 8456 4458 2297 4223 5978 5330 7768 3859 5264 3314 4327 6543 5573 6457 55721 4896 6582 33933 4794 4937 4468 4487 5140 6934 3778 4077 19320 ADENOSINE 5^-MONOPHOSPHATE (M+H)+ AMP 7160 7762 16649 2044 6631 16134 11958 7832 77373 9184 8105 6712 2038 37153 7997 21524 6537 3467 26569 2317 14381 5016 4438 20699 5660 2921 6757 7240 4272 4455 8975 12904 56367 4372 6505 24700 15536 3284 5766 12608 5637 3932 10986 13242 10349 17687 22128 ALPHA-LINOLENIC ACID (M+NA)+ alpha-Linolenic acid 231768 283041 8489 161249 445395 480945 244210 131562 78914 58944 235545 304067 151058 47391 640227 427132 264083 165600 120223 297001 226675 58561 54784 399930 108357 298260 17605 8144 222808 212418 138171 219411 36659 224061 9327 276783 8872 358383 64595 467509 237591 254919 406809 285809 368521 215741 236895 223365 115508 45733 128967 63504 58300 79067 58808 41689 470305 263116 333219 322873 267110 198109 226268 181889 267733 192841 230515 112078 58668 112316 277548 126535 449046 311136 313400 101723 9433 81527 357757 261725 362506 146268 169735 99593 150689 44777 199049 112519 ALPHA-TOCOPHEROL (M+H)+ alpha-Tocopherol 48301 83563 62028 48263 78349 64833 95387 84373 60664 87521 44345 65281 11660 60727 69403 63882 30955 59565 59919 62897 46741 58146 36135 74732 82457 46895 36508 53781 58899 50975 62180 65538 73609 61290 47140 44527 72135 98064 94328 65033 76370 93655 97997 91113 96964 73514 82190 66093 61174 61205 60200 69446 54354 95556 62346 74605 83753 82048 49272 71641 48872 52206 53982 65002 73110 71088 54733 44106 52600 61054 34147 53053 71479 77972 85681 62691 84102 61064 66918 40520 61249 45050 24911 13740 64196 68522 63041 36140 ASPARAGINE (M+H)+ Asparagine 2032 4591 3204 2857 4909 7134 8541 7831 3166 6031 5543 2645 1879 4586 2297 3858 8948 6516 3546 6578 3361 9981 3863 10910 4385 10838 3835 5448 4824 4156 6057 4980 6245 6224 3266 6987 5464 4953 4759 2896 5336 7967 5001 2578 7737 2251 2447 3363 14447 5306 8099 6618 8467 2472 6562 3849 10084 8728 3279 4091 3516 6801 2264 4766 1408 9642 5484 8823 6317 2147 9630 6800 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ bis(2-Ethylhexyl)phthalic acid 94618 114176 92304 106040 104132 99801 100531 143862 110064 128650 102767 80662 67572 100638 119449 82923 113479 105349 141298 148341 66043 127510 79024 133340 146478 223319 105128 123285 116627 143041 129210 88118 162559 133293 126867 115871 114263 141762 150441 202590 66758 103574 112585 107350 105515 133955 136765 94619 23969 87216 83493 106452 113131 107239 132499 99453 79549 132874 133398 147499 123748 114204 129825 165870 87083 124686 146675 100770 97789 97683 138630 112507 120167 160476 143931 112973 115014 100190 105667 178019 94532 146716 140468 103567 122506 91383 95181 100763 89464 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+ bis(2-Ethylhexyl)phthalic acid 653938 659260 525912 619193 825960 797820 740526 1015542 882071 766458 555436 535676 463096 558766 898369 779162 730421 868715 839880 905068 453575 667708 486569 914844 933049 1281377 746585 754305 739771 833800 690776 649392 857067 948179 741468 726595 624961 826659 832942 1531680 520029 729750 772390 736050 724674 876196 955545 493140 160095 562388 613190 707098 684398 627698 766482 709911 534411 1119647 1062046 943482 858507 710752 761100 946746 574210 1141771 1177754 708364 667787 559095 777268 777808 625729 1194496 991388 782169 778183 727685 702914 1313720 572728 958937 918679 669027 724313 610603 549878 657712 609229 BUTYRYLCARNITINE (*) (M+H)+ CAR 4:0 503621 563156 422049 400751 12783 129641 287754 48775 80638 247051 309806 237066 256826 70606 54415 86461 72630 83839 241323 145990 347874 426483 264366 224536 119641 367489 227821 299722 467002 160010 334915 144058 351219 91048 81325 258473 92725 240140 216276 137915 44164 66477 203762 128284 103834 543671 268067 314674 138730 155246 180753 138460 54799 45743 199501 279301 236858 46220 98933 77641 264494 48177 296971 383748 290730 131038 88519 245811 55842 258431 272761 72161 261837 59014 256711 235186 49778 257885 234029 64456 254081 218536 204318 229896 206582 112189 72735 205772 166075 CAFFEINE (M+H)+ Caffeine 34856 25359 4593 356699 486985 268827 33440 23293 1655 16716 295287 12718 959733 118712 64680 131539 14032 106686 439556 88929 35782 32356 17072 2131940 1725593 9020 1539 16088 30075 42937 6688 14872 19838 109745 178448 113031 672708 9807 40290 610797 91492 88992 571538 5706 28588 157040 533366 90485 834021 49259 398267 20853 440533 50411 17083 360140 38250 51394 26133 197439 154514 CARNITINE (M+H)+ Carnitine 133259 9207 279733 79681 25347 65739 302078 213963 84845 104692 172581 119337 673804 79577 208625 43795 103986 217190 62811 205794 158275 115732 130298 531950 570411 205592 448415 165221 291489 117146 91974 28343 144982 415776 146990 232365 163754 480754 193030 89847 33063 213525 69354 379636 25444 232308 48420 406656 199539 533225 237563 64617 560224 281400 423497 54177 40781 21524 7373 83613 50645 146081 224991 184366 114872 79967 11465 68698 181368 230203 164214 109936 349284 218098 122158 42037 33635 12752 694128 17612 44852 59314 153080 85799 105385 32492 657806 509670 560215 CHOLESTEROL (M+H)+[-H2O] Cholesterol 631177 617726 530096 569483 624418 774701 679242 695471 605695 561689 681197 523846 673605 527901 738345 636448 449275 609166 660925 623566 595940 405730 463927 692547 626295 737314 673274 663374 603821 622247 602507 736579 597298 656139 490865 811906 617624 738635 741323 753580 684460 608511 727343 645650 704687 753252 767259 629418 484164 536956 403709 389847 455711 473894 566779 398263 539119 646273 689420 635309 531041 630091 737901 638869 631315 710899 667249 601306 516694 367267 549376 601061 666471 622675 517388 623399 492577 509227 552113 586559 531293 632355 489340 552142 431252 680053 545924 700849 674820 CHOLINE PHOSPHATE (M+H)+ Choline phosphate 8844 12898 16361 8593 12136 10682 17313 12579 12639 9538 10610 35574 9141 7681 15997 10500 17607 8348 12188 9506 10146 11735 9602 18341 11977 4572 14628 10296 8786 11146 10295 14838 5912 9008 15310 18093 10844 8241 11089 16864 16694 27395 15866 9098 9517 12737 53578 40918 6641 9289 15165 7054 9731 17456 11548 8306 8336 12967 10486 9192 15982 15439 16671 14206 CITRIC ACID (M+NA)+ Citric acid 231438 278129 216750 239119 251204 268182 291657 145229 190910 170081 219080 256576 272171 289088 28499 207109 269964 348584 271240 252394 224844 254344 194238 135343 185211 167807 272318 179022 158140 298027 229396 262599 177060 291871 237197 290240 289996 266952 188885 256428 195046 225894 231700 214484 200084 254432 203827 215198 163885 148636 179883 173181 197876 188167 322341 32703 47558 215360 124533 222238 260057 136539 257742 44728 50700 133079 240677 214178 218582 184850 269279 247292 229800 275688 206571 156216 218638 226960 182675 243260 213279 193403 210645 291353 240612 239464 154840 CREATININE (M+H)+ Creatinine 44288 44436 9587 55211 52315 42693 37711 66737 58929 57956 74451 60732 83012 37125 81009 14894 103318 70613 5111 35604 69689 28342 93454 35853 78052 51255 43020 93706 57217 35792 58353 55169 80712 75460 47172 46204 56167 50227 41757 48534 47243 45406 43198 58718 59384 50798 55164 30352 38644 30935 79258 39562 80585 85155 37319 26233 28142 42825 6015 40039 109808 100626 20136 33987 48176 42632 27534 30275 41599 70851 55587 63464 75695 73580 27578 56117 41894 22656 13272 40222 41556 59789 50630 35397 CYSTATHIONINE (M+H)+ Cystathionine 11428 17738 11284 13386 12418 10904 12179 13520 9769 13439 12803 11459 10622 15412 17200 20215 10592 13105 12430 14942 7672 13447 7351 7467 14880 9358 11929 10651 14179 12193 12878 13847 6721 6563 12172 11121 12589 14709 10833 10703 14044 12076 11149 10295 11512 12445 13793 12850 8900 12595 12816 13335 13368 25378 18848 6374 8005 10713 1965 10707 28402 24559 8018 9277 4682 10053 5158 6829 8474 14130 11002 12106 12878 10920 9170 9669 12036 7926 7859 14821 11375 11022 11273 13322 CYTIDINE 5^-DIPHOSPHOCHOLINE (M+K)+ CDP-choline 15142 21072 15172 12402 9432 12884 18175 12751 15458 23590 14154 9784 11287 16818 14059 10645 17242 23323 6844 21893 13016 3426 8283 8386 14493 10939 7468 19422 16405 16482 19664 8613 2865 10960 17954 14466 16868 15469 13897 15614 11482 15029 8469 20382 13096 11829 19725 15218 14783 14589 11124 17304 13822 6448 7214 12464 8068 11705 6132 14086 9340 8311 4138 7184 11633 20182 14486 13996 19944 22970 11875 12020 15583 6945 7605 12707 10094 15177 11229 12008 DECANOIC ACID (2M+NA)+ Capric acid 26493 23142 21368 30224 36257 37351 31570 11468 20656 15363 19786 65499 46605 46306 38026 36107 39820 11343 32257 14048 44934 50000 14746 29369 142330 28253 37621 40793 9700 35390 36845 21179 14440 22645 39264 23411 23347 17149 41190 28462 27870 22856 13076 23226 28686 21272 42393 21845 19409 53029 22825 60625 42626 60379 14302 21617 32227 14375 16494 67701 63197 15632 26242 17897 158478 32773 33769 13064 39854 36580 49831 223256 32576 77782 130873 74319 25000 14481 23091 21618 16381 DECENOYLCARNITINE (*) (M+H)+ CAR 10:1 85043 18085 47309 28159 28313 14331 14048 29806 43895 49481 55685 32070 11960 45428 33536 38444 92988 11733 31599 58279 30634 71483 141533 64630 96443 25249 31869 64828 6822 6037 61787 36939 33572 40245 18558 50663 55800 37513 35097 13251 23621 25905 20245 20225 18788 26621 6124 20699 44103 23836 23612 66069 23988 11791 24446 40205 58710 76114 27116 29868 27990 37850 36108 6439 42340 20459 49195 43104 17507 38662 28646 DETHIOBIOTIN (M+H)+[-H2O] Dethiobiotin 11099 2088 15229 7218 7760 4405 3666 15782 7343 4069 3748 4772 4201 7077 3441 3035 9170 4339 2054 5769 6666 3823 1212 5574 1671 DODECENOYLCARNITINE (*) II M+ CAR 12:1 48653 34113 3952 8937 68080 39435 3613 60027 136192 14862 10462 47779 4097 8958 5360 33843 123173 110882 40396 14667 10408 6432 20475 196265 47398 73417 41939 7022 133278 29606 48686 14132 14031 58966 53395 66942 22986 15812 68905 36325 4422 5601 14912 11167 20328 64477 32822 28047 99861 38463 28992 81880 7148 10246 14048 19772 4711 31842 44559 23024 25166 136903 3614 13634 20717 31356 52280 60752 14919 15552 16369 7177 54448 9864 DUMP (M+H)+ dUMP 7806 6991 11439 9428 9512 10351 9488 26701 21387 10300 7101 6350 8892 20879 34678 34827 14859 47477 10243 6220 4888 23111 7238 5458 5692 14308 7055 10443 8979 6763 6910 6640 14942 7308 10777 4754 6968 8406 26505 15655 9478 8052 7616 7456 6975 9230 6873 5100 12038 17138 12667 11564 9732 7117 27747 11460 14751 40389 11880 9814 7804 4862 14573 7517 6080 49279 41319 9755 10253 11684 9431 7324 7536 10592 11859 4237 34534 9825 10815 10624 3768 21108 8714 14659 9475 11734 8803 13476 EICOSANOYLCARNITINE (*) (M+H)+ CAR 20:0 5387 6754 2891 5263 7328 4409 5804 2303 5547 8037 3038 1991 3054 7969 3793 2004 4103 6423 3388 3907 3412 5687 5517 3481 4727 3042 1025 5779 3012 4223 4527 3780 10119 7043 4633 3060 3940 3913 3681 3964 1073 1655 1362 8862 6717 5579 4600 6180 5852 5644 6328 5186 3204 2277 4607 3471 5516 6576 3285 2765 2128 4376 3213 3826 1102 6232 1768 1963 EPIANDROSTERONE (M+H)+[-H2O] Epiandrosterone 1396 5526 9729 12279 4229 13936 13970 2507 10477 12462 10446 12647 3459 11105 1231 13591 2702 14825 2738 11925 7907 3872 9345 2197 4732 11855 10320 8503 12123 17087 9193 18829 16589 9606 12624 13240 12024 7719 14441 8995 15812 16751 3222 19104 6991 6453 12636 21617 7427 13313 5400 3915 14407 12678 15491 7168 18499 5661 5856 21925 17732 11781 9693 26764 13174 9719 24369 10986 3701 15134 11330 1985 22718 3817 3735 EPIBRASSINOLIDE [ISTD] (M+H)+ 24-epi-Brassinolide 2206529 2256995 2287386 2256603 2030069 2044138 2296439 2085860 2054454 2380147 2199667 2327446 2210934 2356528 2316380 2020836 643292 2030177 2343242 2070836 2278334 2359085 2262928 2314470 1800403 2240035 2217198 2247248 2268445 2122157 2122885 2325071 2257452 2264805 2345140 2238179 2249626 2188544 2292542 2021688 2041340 2092197 2215165 2188981 2135116 2303115 2379043 2114190 2086384 2063890 2119735 2151005 2206392 2258169 1855547 2417485 2102104 2100646 2004732 2105014 2126356 2141530 2280666 2338566 1884503 2079700 2009065 2155814 2117917 2259074 2349218 2222586 2160634 2009319 2242714 2346638 2119471 2249923 2462507 2131444 2265929 2327028 2058722 2298699 2361476 2210825 2195864 2155983 2272065 EPIBRASSINOLIDE [ISTD] (M+NA)+ 24-epi-Brassinolide 2509598 2468785 2485233 2398778 2120718 2148640 2480340 2127533 2170404 2487773 2424913 2488082 2365698 2483030 2581576 2321433 1218497 2307055 2451482 2191219 2406223 2414767 2356677 2515443 2155404 2464035 2398216 2376787 2502940 2360377 2263638 2495440 2419374 2447269 2487374 2447308 2412767 2471487 2454741 2347824 2158130 2249846 2297098 2400915 2389443 2522506 2553033 2366983 2341028 2218827 2009818 2183417 2386262 2420791 2240415 2552276 2337027 2323637 2263180 2386722 2376532 2294769 2566285 2550197 2188388 2305377 2249435 2388343 2260982 2438274 2529814 2424683 2331582 2150967 2452984 2457977 2139040 2450921 2580480 2359090 2462320 2596092 2262287 2423700 2521932 2405516 2413520 2392435 2449915 ESTRONE (M+H)+ Estrone 11713 21753 11385 8445 6889 9286 20771 11560 10503 19842 10477 13244 10508 14042 8738 11102 3260 11015 15186 9271 19317 14265 15190 13885 31538 8784 11725 11755 12035 14225 15706 22417 9055 21816 13975 11232 14987 7999 12524 27508 6146 14147 21003 8337 13880 9888 3561 8495 12269 12262 7582 10372 13061 13568 14372 11373 17292 9792 12267 7414 12549 15900 9619 11415 8470 10665 15638 17164 9266 8292 14792 16632 10423 15177 9844 13105 11477 14738 10137 7418 12320 10327 2231 8537 12597 ETHYL 3-UREIDOPROPIONATE (M+H)+ Ethyl 3-(carbamoylamino)propanoate 22967 22305 25765 24106 20745 21584 22212 23029 21876 25746 24419 22762 25867 26452 27062 21364 8718 21530 24782 22717 24353 26977 23541 22768 20129 24589 22977 26254 22570 22144 22698 23573 25026 23216 25552 24522 25741 24121 24088 20309 20946 21546 23388 23699 24158 24299 23293 22537 22180 22721 21562 22588 23467 25292 20938 24898 25295 21641 22198 20439 21258 21919 24177 23999 20726 21515 22914 22646 23243 24576 24189 23526 25721 19841 22527 23435 23289 22785 25817 22790 23756 23360 22434 25507 25190 21480 23695 23607 25007 GLUCOSE (M+NA)+ Glucose 333286 305841 37661 232230 229403 291103 350653 350766 477633 523102 329823 209148 377723 331337 1337733 1968135 436320 3408124 708111 283062 270821 235895 392206 368886 496239 227349 269533 311130 201176 348238 409052 221819 328335 361008 524679 173367 169377 270006 292610 279924 435148 430684 435014 224169 490627 383567 354398 350559 369942 362763 21049 426177 322321 529769 318688 554103 23479 2138308 1924735 218365 338272 189127 259480 636759 249488 3014206 3211591 276948 245488 588422 409059 59695 193930 219967 436156 280783 461754 49287 608785 187204 315266 287993 22450 361530 428478 515281 722597 412502 696002 GLYCEROL MYRISTATE (M+H)+[-H2O] MG 14:0 5551 3255 3750 6476 6046 5213 5375 3502 3141 2348 7944 6132 9589 6252 5226 1745 2609 3761 3550 3115 9697 8740 3845 3866 1992 2324 1913 3813 7845 6477 4707 4658 5674 6544 5311 5426 5937 4092 5534 5472 4406 1895 6709 5060 10668 11732 4607 5019 5543 8391 2880 12142 4462 11441 5289 5311 4586 2298 2062 2403 8565 4442 6750 6098 5727 3256 5545 8943 7281 4765 GLYCEROL MYRISTATE (M+NA)+ MG 14:0 28485 30183 32415 29835 28322 27444 26156 35502 20871 30229 37084 10583 36560 26807 76657 47741 47017 56269 46947 33187 13692 22252 8201 39156 39391 53808 17270 157424 36484 39344 9915 24739 29071 29869 32470 31490 34320 26898 32752 27985 24797 24554 32487 33815 26683 30963 26618 27078 34297 24596 29611 44130 21173 32858 39064 28600 18870 50529 33915 103928 33290 27098 43911 32904 23375 89481 35484 99498 49354 37744 31063 335234 27849 32160 25481 26132 26593 30466 124251 45803 174075 103872 156702 13855 23496 34255 49023 50737 GLYCOCHENODEOXYCHOLIC ACID (M+H)+ Glycochenodeoxycholic acid 72507 15429 8435 33502 79886 74082 78005 12626 7648 13704 32772 6344 10531 30400 10781 44065 108315 36077 33807 103752 15706 5788 26550 35341 46917 40063 47853 12509 4628 36669 38690 52084 28874 15479 5166 46215 8868 22886 45783 26098 23693 4974 13213 9429 3313 4528 84242 16588 16704 15686 3383 20268 11835 36461 73511 71487 13460 26568 40919 14021 77659 116948 9673 24535 50518 12761 8322 13107 20839 10519 18910 28908 45906 39940 21233 7791 20727 36981 GLYCOCHENODEOXYCHOLIC ACID (M+H)+[-H2O] Glycochenodeoxycholic acid 675067 160927 93472 336915 735917 697878 718562 125755 22418 32309 81429 148006 318618 70845 102498 321639 105600 442981 912805 302975 86974 9821 328482 857197 150456 68376 24506 265331 335267 460207 402987 444972 21310 121792 31845 58176 332652 370779 32265 501827 284753 140865 54412 448887 76964 228510 432337 231898 233084 18873 52096 21112 11504 130665 100762 14619 39586 792650 166204 169078 132810 35904 200339 116403 362019 691962 667353 164943 259637 221841 151484 701307 987977 89259 222781 348608 130418 77440 131818 204632 115408 184960 281322 426418 374692 235084 70211 203188 356375 GLYCOCHENODEOXYCHOLIC ACID (M+NA)+ Glycochenodeoxycholic acid 420817 107588 57363 220686 462225 442383 434408 80798 16535 23676 50541 91659 197699 46038 66461 202349 69158 273598 572425 202522 53079 218472 539206 99326 46130 13905 164891 223560 286517 237589 287209 19724 78090 20821 38933 202319 235948 19507 303336 183262 95697 34508 281051 55998 138921 265423 155125 151706 14339 34426 13243 13847 78385 64279 18494 25088 496468 108576 108138 83567 24716 122918 75475 214307 432616 425031 98879 158570 140236 87180 454333 639176 60920 138925 286331 82864 49634 81431 129539 75893 120767 173722 275795 234196 151016 48310 129126 225587 GLYCOCHOLIC ACID (M+H)+[-H2O] Glycocholic acid 23890 4804 8607 10828 53038 41762 50128 22801 5093 7569 5247 14549 28773 32952 6336 40422 55357 130856 4714 5791 9930 11345 3790 18033 55288 11277 16486 9195 6706 28187 5992 6024 17123 17414 2933 23304 109085 6452 10073 49180 6932 7983 11955 34386 12553 15194 3087 4986 7064 10556 12409 19333 24147 9483 27089 6869 4027 21107 18326 45177 36206 30656 13897 8267 21550 38708 9123 7093 32561 7083 5001 9215 18319 10106 22438 7393 14315 20396 10517 20383 27137 GUANINE (M+H)+ Guanine 21012 17159 12275 10566 18756 14044 17266 11845 8708 9335 17613 13511 12385 8443 5108 16266 47253 16882 10800 14167 14276 7686 16960 11842 14756 11943 13423 18602 10243 21811 7240 14710 8233 13736 8867 21396 12873 12989 14173 14874 20259 16276 11543 16496 21630 17247 8645 25474 7621 8894 8069 13910 8085 6025 21897 19361 12207 13922 62701 14859 9358 14883 38594 9545 7421 14345 9802 13442 18451 18720 10717 10503 9501 11474 11052 10659 15761 9467 13730 8630 HEXANOYLCARNITINE (*) M+ CAR 6:0 275595 109640 56349 44857 103274 76623 78726 28986 16582 23705 175505 148397 75766 21443 60316 74025 18321 26593 25198 106386 169802 18459 49678 165662 69784 127730 41064 41173 98967 241243 70280 174832 27142 97751 25412 244271 72094 131528 16875 62254 65130 93638 102367 110694 72159 171806 103178 94816 25340 12216 20949 22828 30436 36476 30380 19770 8312 72377 64447 85248 90115 138417 101630 91509 86253 34427 19172 56730 41530 39913 46077 69542 40106 53519 87608 119460 14032 49717 30007 74394 112662 107188 32820 59004 46009 74864 32436 87495 39064 HIPPURIC ACID (M+H)+ Hippuric acid 87229 106746 45658 907238 441524 162495 82318 117329 95862 68178 133751 233601 769499 31877 104165 156325 11370 802069 1419433 228327 168814 68534 1315515 39099 27680 83669 37788 1208469 63434 42974 636525 220135 75419 103716 43989 495362 1348920 151421 65037 53723 155023 222438 71123 94001 108423 213817 119493 97163 53269 71606 69809 67219 24834 105106 68310 37752 93690 53591 35284 80226 56622 67500 231106 895876 704660 833586 864723 774475 920782 1495437 2035977 81357 140443 129104 55676 63611 55376 109193 28835 37177 1098739 1005494 905313 215871 70671 100963 537466 HIPPURIC ACID (M+NA)+ Hippuric acid 111639 139211 1152628 603365 208646 116980 143334 111820 210809 319722 948648 123756 203949 1044126 1796123 297625 232061 1720246 1531491 749092 287533 140625 634049 1686184 197578 210788 315196 128227 136828 286432 158745 219558 89573 121746 99084 89229 290803 1186113 927295 1058087 1072145 947180 1178462 1930547 2463930 110907 187342 181611 141701 1442430 1270957 1144726 290678 123095 647350 HYPOXANTHINE (M+H)+ Hypoxanthine 271618 197199 158956 23163 261439 171888 60962 173673 89868 28246 55530 180219 51415 253806 47740 358688 16715 275849 130815 111759 83672 104872 164853 90574 93279 100271 11900 24005 6299 10847 181418 205776 147332 79006 23268 106684 196810 53419 156523 193922 307968 189027 323300 78364 218952 257788 89417 84715 57422 59910 48427 142619 129398 80980 62401 22305 342979 189343 68459 75265 143976 98280 27436 48573 350223 84978 2844 38376 103491 2709 171146 241117 141675 95611 76393 24512 79381 23963 107051 210018 26068 176390 259434 127758 2966 IBUPROFEN (M+NA)+ Ibuprofen 5233 2267 7879 1541 114052 141831 52372 84038 723800 21404 109561 15530 15207 10574 INDOLE-3-ACETALDEHYDE (M+H)+ Indoleacetaldehyde 24580 52468 33867 1316 311891 68852 83121 244746 124058 23680 63954 92392 20451 18142 23278 4989 22530 173302 34634 26021 17455 48249 124520 20583 7135 217291 72971 70639 139834 75980 17390 23419 93344 77732 82553 57394 146221 46030 31591 41852 49655 8647 7216 11665 46651 61691 12228 36213 140839 13935 41196 36145 33033 INDOLE-3-ACETIC ACID (M+H)+ Indoleacetic acid 279898 242918 192651 132756 147059 122338 198416 78672 99296 173536 165642 111644 146896 68745 62134 129524 40042 132242 139973 158855 173166 110582 129537 200279 168160 86247 173438 96194 181600 181988 154622 309048 250032 130491 133718 200697 214973 115248 88125 149894 207374 209040 147605 135730 112891 138047 118273 180785 156738 138109 118690 92279 117165 107655 107615 80761 128762 145982 97731 124705 184722 144651 125738 123671 103521 154439 109774 178642 145335 111617 118976 109605 99585 347292 145079 143926 266927 141418 109879 332377 139927 113020 307990 125934 102760 244600 156085 241013 218148 ISO-BUTYRYLCARNITINE (*) (M+H)+ CAR 3:0;2Me 353948 434281 298784 313317 25495 165526 208316 138765 103063 177270 221107 188015 184930 119589 69388 110585 11717 107290 170461 290637 284384 294719 219584 157527 62793 255168 133730 209289 400983 135682 230408 203538 260894 180602 186983 194285 117520 164205 148086 173646 144046 193141 249968 152292 104383 463109 202293 215858 175136 198516 225651 168654 97145 69112 165513 208415 162141 121809 126391 146242 319659 124615 245640 283313 198776 166205 112721 294547 101003 210721 129036 178954 156795 188608 127596 233815 185641 171211 258217 214231 163345 223218 177113 ISOLEUCINE (M+H)+ Isoleucine 27931848 31727991 16119256 26340363 34199451 27081258 34783311 8766625 7337802 19255215 26096756 25437950 8615204 13905606 20040773 12454147 7502168 9661869 21778912 13516537 12446282 13664172 8874866 14121996 21052557 24095974 9479462 7917064 12768779 13607672 23369034 30506476 12804478 13541502 8735394 22855451 7130822 29676919 7004485 10977069 11050584 36242301 12177727 14921113 13209552 12179557 12769403 11841620 18247699 6393959 8377530 14417313 7071398 21103151 12115857 7625113 10748612 30253912 28609370 11954188 11445596 31019382 9646840 11898831 22477143 22743784 9580911 21941452 9570175 17202939 23804271 10525819 17274837 11772163 11866555 15664929 16197703 19690139 9120038 26470177 11288568 11196495 20156179 21132898 8331763 31726213 18946688 10497586 18019655 ISOLEUCINE (M+NA)+ Isoleucine 553201 635416 296941 486780 646280 537276 650915 351329 320529 346833 506057 538603 354687 262929 484347 764856 69890 480799 388380 660436 629704 253841 337246 909714 399342 407952 348241 301415 591725 633858 411852 576373 226999 649671 364484 454018 261298 662083 287032 325971 578652 755551 574497 675412 705889 534244 629101 594451 334323 272664 344978 262366 339709 391826 207668 346229 197185 447859 724324 491845 499733 590453 452676 456400 421019 477150 481580 362386 383200 303665 432867 449629 285771 538278 549062 783836 294831 358443 386435 520234 474618 630046 342258 377580 386379 591709 343301 483483 330499 ISOVALERYLCARNITINE (*) (M+H)+ CAR 4:0;3Me 351851 187137 330378 156729 252133 227429 199087 130511 154734 91062 188309 143056 197876 88971 86911 245774 33238 202192 89718 327296 308086 120799 207446 180799 181243 154381 132635 126088 195953 182052 210844 261459 62254 273647 155650 304710 192719 326204 132970 148324 356661 275840 266165 239492 197008 235901 202137 170697 151711 113259 175878 97887 177575 128807 152601 153503 52734 161684 122847 189966 279296 241714 259418 326854 115004 147588 129708 267520 216732 167276 238883 97424 89723 236231 303356 259166 129654 159660 195959 229048 391821 253215 185414 213233 179896 333478 121752 170608 171770 KYNURENINE (M+H)+ Kynurenine 325870 711771 324685 598077 695353 382075 391389 492027 348964 380004 244497 286816 268205 271272 242880 352424 101999 392975 377804 463474 385792 369904 300739 567100 513570 327244 512497 349009 710473 643192 588754 497495 428258 453081 455402 401186 451945 418107 394863 341277 532283 385988 553736 484347 250766 453286 447350 346216 398372 407399 304293 456360 468134 325111 373643 463134 305997 392857 354383 368172 474047 423256 450773 366226 368124 419751 414196 462642 464097 409972 380099 363397 371825 490109 419559 534376 426124 482853 457756 492607 388225 461961 484037 384422 408442 337236 333604 506899 438156 KYNURENINE (M+NA)+ Kynurenine 9654 23746 5741 19126 13375 15548 12339 11125 10984 10452 4012 11388 10110 2339 10997 12262 20098 17511 6526 7437 23898 15992 16502 16285 15973 23405 25785 17572 20710 18024 8513 15894 17069 16856 14258 15878 10335 19169 14812 19319 18243 16567 12711 15398 12419 9200 13026 15873 12054 11676 18932 17238 10211 7440 15346 19248 11777 16803 17703 17179 11241 8968 16521 20704 15165 16160 14227 17263 16511 25983 18053 12612 19659 17010 14426 23138 16243 14249 11758 7405 13562 19431 13323 L-ARGININE (M+H)+ Arginine 8857 7005 11298 14516 9898 9414 9089 6020 6712 6814 19617 10070 19673 7450 9407 12849 19703 19544 12966 10028 8952 6025 8543 11391 10148 10351 10839 15204 11923 11706 6643 7452 11382 6561 13181 8751 16207 9277 15121 5212 5992 5415 13261 4592 9048 8176 9539 6584 4623 10248 4442 6148 7842 7818 6135 5640 13393 14038 9024 4781 12587 13820 16594 9631 6985 12129 6269 15243 11761 11868 12143 17114 10586 9832 11352 2441 5711 10361 4232 7063 2827 9038 6811 6362 13192 11826 4573 L-ARGININE (M+NA)+ Arginine 5045 5283 7540 7021 6636 10048 5598 4146 6730 7327 7956 3558 15133 14680 10457 16458 6230 5810 6945 4528 2723 4565 3473 7056 6424 4091 5594 4510 2098 5534 5571 8459 5725 8933 6189 6583 6952 6518 6645 6127 4468 4238 5858 4918 3183 6299 4780 15882 22779 2392 2331 6620 4125 5158 13323 16028 3017 4563 3451 5605 6950 6305 3608 5914 6366 3357 5614 2098 3753 8220 7650 7294 4699 LAUROYLCARNITINE (M+H)+ CAR 12:0 19739 18723 13568 7169 14267 8174 14962 7889 8465 9983 42841 17448 29540 13003 9339 16076 12689 17253 12768 44481 7611 12490 19844 34424 9222 12678 5062 12596 60374 40452 23112 11721 15694 12603 26633 14820 23215 17315 10322 25440 18279 20066 20376 10775 17448 24561 33534 10904 11143 15913 13077 26449 14493 9415 11020 11149 24317 27624 26791 22452 40332 16325 19448 117145 15309 21129 18970 27663 13310 25306 99971 23926 18867 36805 11853 22048 29149 35806 27091 31998 27094 17758 24753 12465 9359 19922 11676 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ Tryptophan 3940007 3836513 4041427 4084798 3432847 3595101 3802678 3711442 3729436 4165011 3827468 3983839 4000860 4202552 4195345 3568967 1295796 3527905 4127009 3633497 3993631 4297941 4078438 4012751 3317518 4016514 3934183 4090928 3852781 3646707 3718100 4038811 4104883 3815658 4185045 4179276 4111621 3804848 4075608 3361437 3435907 3595189 3781015 3796572 3858252 3867846 3881881 3781260 3666051 3697962 3754804 3832534 3966323 4026754 3392984 4165750 3895667 3569177 3575503 3630110 3628918 3755072 3961927 4043561 3538599 3520040 3668793 3791265 3869137 4084344 4008404 3933544 4020113 3549285 3761202 3984820 3826202 3953776 4304256 3703053 3881499 3950814 3741732 4075747 4165406 3803745 3930209 3878835 4115739 LYSINE (M+H)+ Lysine 29227 34041 24537 39092 43254 38066 32837 33636 26579 22534 26640 20607 27609 16023 42607 80297 22031 61286 28357 38708 21920 26421 20888 29898 23538 37484 27629 33060 40452 32441 34683 36365 23598 43115 36658 34256 28268 30631 22014 37386 29538 36536 35955 37432 25273 36036 39204 31860 29577 24605 27100 27963 28156 26933 25803 29768 22911 88706 73181 34995 33239 42986 34710 36091 34282 66309 59944 34820 33443 26364 35007 40365 34452 39921 37169 41842 27549 34133 33604 29521 33619 34903 31227 35358 30879 39233 32583 35326 23298 LYSINE (M+NA)+ Lysine 6749 5817 8691 9759 8066 7012 7529 5878 5276 6701 6008 3908 21432 3292 18071 6053 9379 5072 5917 5261 6601 5265 7702 6063 7177 9243 7494 7260 7366 5230 9600 8060 6435 6499 6228 4488 7975 6609 7684 6698 8724 6651 6177 6210 6513 6211 6427 6210 7217 5657 23900 20464 7017 8102 8634 7491 5749 8274 19366 16918 6745 7895 6532 7055 8391 6780 8593 6919 9778 5884 7910 7430 7540 7575 6388 8007 6816 9184 6535 8596 5137 MANNITOL (M+NA)+ Mannitol 27897 16209 22539 13974 70632 24238 22308 56409 29890 15075 16298 20793 12432 24751 24464 15485 17384 10435 27164 10441 1323 6723 6080 17083 19732 METHIONINE (M+H)+ Methionine 2439711 1905040 1505902 1446547 2304417 1730715 2199293 1315338 1097690 1147346 1890792 1474175 1621784 811940 640508 2011820 994253 1830853 1517426 1959799 1833439 819688 1156149 1644998 1075279 1605678 1163689 1222193 1833603 1958890 1351058 2438814 931726 1938843 1067847 1708548 1159365 2385784 1324936 1875201 1976457 2296702 2309861 2142362 1372852 2132068 2292909 2067748 903409 1160859 1216802 1094583 1053446 1088051 1111321 817099 1824626 2040529 1694584 1585742 1956527 2003676 1763382 1813874 1248939 1592508 1209861 1305867 1287017 1650690 1421753 1376722 2031532 2332174 2160795 973273 1570253 1210480 1411869 1637861 1810804 935102 1292827 1329537 2420324 1294743 1712583 1100412 METHYL BETA-D-GALACTOSIDE (M+NA)+ Methyl beta-D-galactoside 8927 20396 4281 7421 10923 6679 8894 3331 2422 6610 8920 7231 5827 1688 7478 11260 22916 8049 16620 2989 4796 2994 38458 10550 14472 11728 6211 4366 28229 50900 13912 5710 24340 11444 17746 7834 8588 4501 10957 11201 3845 17669 15580 9965 5625 8826 3869 7939 9183 2594 8056 12625 6909 17555 5507 19596 4796 19620 8204 7877 9938 1448 11596 5564 11316 11238 11220 37723 4743 7459 10497 35244 4201 12162 35805 12554 7475 6010 3433 N-ACETYL-DL-SERINE (M+H)+[-H2O] N-Acetylserine 100555 141594 103726 161929 84414 76468 147040 81021 97821 142747 166565 103902 137914 86230 243937 339898 261965 219253 135922 165260 132418 102741 131424 178598 114273 120265 94799 149302 132517 140185 143871 108661 106562 111444 127604 70134 97025 70712 136178 113558 143628 118887 181714 126706 140830 112006 89696 151506 132769 90546 59091 137920 119009 117728 302155 459201 250540 94615 135912 181679 100197 193322 305014 381068 142277 136764 125653 127126 165044 150596 109727 97727 118782 126926 128217 119058 221639 101174 139903 196838 117633 124770 197288 N-ACETYL-D-TRYPTOPHAN (M+H)+ N-Acetyl-D-tryptophan 738337 849139 759769 1001539 784749 1781 968440 796766 835206 2699 1008894 914289 914582 1975 2031 1344 2207 940356 779138 823022 784181 915146 797215 708496 789397 905123 2918 1494 2375 1264 3292 2425 909358 914429 954263 2144 721597 N-ACETYL-D-TRYPTOPHAN (M+NA)+ N-Acetyl-D-tryptophan 449773 534083 475947 637025 496566 599573 486139 531571 641646 566606 575095 592880 481215 503611 473496 576556 492609 436788 485559 556528 568431 577342 607072 443154 NICOTINAMIDE (M+H)+ Niacinamide 47202 32830 15252 14529 169347 59067 36709 111591 54744 31247 24583 34542 19955 7521 29198 11617 23045 14925 29602 39335 8082 24971 44335 23422 24559 278425 19691 22100 36301 22606 42747 12134 40614 24800 46300 15427 50630 49527 40119 91371 54328 69076 76344 34465 30182 24050 34456 18942 24882 19313 39260 33667 5904 22688 33020 188926 51075 33180 31438 37597 24520 27022 40589 64582 4439 40858 36399 36364 51385 51245 14402 49660 14045 29413 27340 31727 19145 38729 37599 88756 13976 44908 33488 OCTENOYLCARNITINE (*) M+ CAR 8:1 413557 267460 282969 167120 49350 112991 79287 46038 432314 520247 403253 298484 98121 161084 29287 131370 81584 528658 264249 301607 216075 506162 391981 211408 126841 185059 190551 418038 423964 499331 434010 239688 204204 967070 1054225 214107 76502 163482 294426 102337 94084 168865 176718 371452 141357 66360 78817 174414 56782 65739 161375 217440 65620 53619 200993 116415 68216 280005 152684 223781 61842 42066 119855 56822 245833 121698 203046 247421 345433 114731 424785 167245 72106 207841 126920 143403 113515 122996 123445 259455 130298 118586 98283 OLEAMIDE (M+H)+ Oleamide 143298 747189 202360 2714495 910188 604232 902775 1255993 534634 291284 2507250 458327 3441967 271661 1265431 3019726 393943 1378564 775360 924539 114890 255396 162541 1062839 1088627 4026395 585769 4185531 1775827 1523140 1938769 132688 201807 286122 312818 2021536 1699527 225525 580065 401397 805785 260705 410568 154728 138189 138482 143534 675784 285929 469475 574025 364190 195928 188197 214638 197656 351670 466082 3823913 124321 1831973 3293038 2102913 1601086 105832 210557 3910071 1172869 1501136 709285 1026218 2262325 123893 610592 124088 866869 514158 168760 207300 1828949 2801728 1552792 2972929 3912560 732560 125572 190836 1786250 2060125 OLEAMIDE (M+NA)+ Oleamide 172912 1121020 3341631 1575025 1128051 1410179 1937204 851889 448669 3105550 604471 4008701 402746 2181411 4452267 770350 1911414 965566 1425959 105654 421568 1811384 1833660 5227227 915534 4662827 2371037 2063595 2589117 146606 420802 487461 2998597 2460851 318394 791305 655078 1165462 369196 688051 200382 192705 176300 191487 983864 433503 674649 937073 621825 362392 511562 602608 5335310 148947 2544946 4272330 3105342 2601910 104322 200693 4542726 1413486 2242340 1153221 1711811 2475943 116539 1015724 162821 1404035 870156 2142442 3574148 2291301 3724274 4237490 1208135 143091 2492056 2716194 OLEIC ACID (M+NA)+ Oleic acid 126970 103573 119394 60613 135333 173577 141637 226103 186729 132814 112317 75919 105805 134805 151709 148951 59040 32798 88895 103141 155174 108623 150631 207642 92233 114660 104510 100400 95213 126366 73927 170811 99098 149093 128417 101006 148351 116160 157108 167129 143449 205235 170663 143250 79978 174900 167288 252904 279435 112542 200208 186766 135934 129191 113945 114307 95412 113808 132493 139576 71532 117592 93839 121157 63208 151957 13858 98538 61388 156616 83998 150597 215111 156701 175377 72263 121509 135233 175901 109277 144519 66643 140955 140639 125772 OLEOYL-GLYCEROL (M+H)+ MG 18:1 6147 15453 9356 24731 13200 14795 43312 36612 8723 29899 37783 6063 79926 303773 171692 31939 141387 74003 90065 12990 4644 48991 18684 124501 18024 301352 28399 84294 61488 4933 7875 11611 7462 33040 16597 12738 196953 16113 10233 9729 11389 12743 9447 18637 5988 19515 3206 21220 13054 5849 5360 222993 171733 237188 74604 34108 29546 15236 35646 359568 213787 356741 74632 18501 18693 714484 24950 76735 12422 8445 30669 8955 43784 61004 287287 77452 339648 24445 15775 13711 85913 115771 OLEOYL-GLYCEROL (M+H)+[-H2O] MG 18:1 14453 7245 25000 23357 18392 22199 48579 123262 81107 16612 72574 46214 51656 9036 2101 29464 57573 137474 16786 45276 43943 5275 14006 10519 100488 10626 7765 4407 2647 99638 85219 113406 38999 16889 19285 8057 22781 148860 92799 158526 46759 9321 7940 304019 3001 42759 5401 23484 6767 24539 35411 144571 39868 157802 13016 10470 6883 46865 67938 OLEOYL-GLYCEROL (M+NA)+ MG 18:1 110392 196890 84678 233021 230655 269799 639446 453231 99274 338898 494682 62383 740821 68587 5743472 2626361 453217 1939189 671907 1419029 150593 103546 59579 894621 253193 1705551 153989 3387719 376901 1016530 676628 102651 73331 154039 110622 486338 179032 156728 2170275 279253 132120 114230 183153 203323 132683 257930 55834 84111 244954 82123 117431 305422 192287 81401 108687 80504 61998 2928541 2557651 3359499 958928 391346 355879 191375 381979 4078073 2294509 4215286 898546 203989 186108 8984353 201938 1336701 148408 100096 96211 357577 140468 639535 806040 4616830 954039 3770841 285513 189521 178728 1326626 1344870 ORNITHINE (M+H)+ Ornithine 7258 7402 5391 8201 8540 8897 9321 6469 4947 5436 7192 5999 7075 4280 8587 17458 5322 9751 6865 10090 6328 5399 4327 11097 10420 4332 7739 9412 11046 8979 11577 5457 9088 6269 8595 7789 7956 4772 7137 6695 7619 8979 8304 5433 9555 12152 8897 5267 4488 6237 6577 4754 5056 7079 4646 16417 16066 12216 10625 9578 10847 11871 7654 11676 13097 9298 6272 6170 8796 11219 9351 11316 9696 9487 5922 7418 6968 6126 9763 10218 6200 9697 9451 9373 6608 9027 5462 PANTOTHENIC ACID (M+H)+ Pantothenic acid 23352 25476 24535 20846 19651 25273 26560 20807 24723 27680 23027 30105 22156 25887 14779 30140 5670 18518 21482 18891 56200 7449 39616 30397 23499 18315 25552 18394 22158 24535 22829 25257 23727 20192 20156 33757 24586 21185 18368 25578 18257 14082 11510 32729 18598 22246 21092 27365 27239 12887 14600 8527 30068 19126 17046 21278 20510 29845 16654 9622 21796 32504 21609 22356 21701 28449 6377 20731 26150 19330 20785 3850 19219 15348 30159 19701 23876 29912 20427 25603 33132 24744 24220 32547 21147 16178 19376 16781 16674 PANTOTHENIC ACID (M+NA)+ Pantothenic acid 12484 14442 8402 10653 12161 12834 15971 11619 14417 15845 11777 15396 12080 13944 7954 16701 6782 11913 6079 32167 21780 15770 12614 10356 13904 8253 13081 12958 12039 14311 12328 12865 11706 17591 11547 5303 9945 14548 10711 6271 9703 17937 10675 12845 11167 16711 15615 6898 3433 4308 15276 11073 9109 10460 13607 16211 8859 8698 11642 17941 10739 11751 12293 15825 10626 14931 9788 10831 16328 9514 12932 14110 7605 14948 16996 12863 14456 18544 11238 9380 10131 8585 8459 PIPECOLIC ACID (M+H)+ Pipecolic acid 261686 299750 242938 326416 536982 331210 290219 317351 335390 294551 221994 243270 218069 252055 261570 307828 162906 316274 178051 296168 321981 285910 178294 149067 185563 238033 268961 268135 342180 223127 205797 357028 298675 277871 246885 227080 209391 287468 294887 264138 169362 241351 374451 175340 203131 206397 242881 262231 260422 221540 229277 338815 171796 202071 231428 254277 231064 319732 715003 169491 388623 122583 296957 220593 321371 332509 615529 377839 101066 285172 238390 156143 284572 277088 126457 228412 273208 206315 208274 192850 196050 275718 192598 133364 365154 154174 198925 283431 244646 PROLINE (M+H)+ Proline 472446 470403 410597 415606 803934 3757 380306 743827 540548 616058 531411 578576 441508 262885 518727 530483 437901 722205 309354 195902 400731 2231 385514 263365 533636 389249 1099439 2380 460812 555348 476434 402610 341801 698839 529177 605296 358670 476183 382718 522561 471968 186606 325109 356462 501210 204742 436953 287578 300809 352895 185225 361803 282035 478059 223541 317377 707883 469203 139439 717686 724791 481638 219566 175289 244329 103464 555037 728855 621520 396254 327609 559672 338378 303377 493789 357985 3422 583678 465516 142434 280285 420895 485776 620334 785972 537430 PROPIONYLCARNITINE (*) (M+H)+ CAR 3:0 194345 277883 210401 199128 226046 31700 63145 158225 31907 201285 104280 239539 143195 161405 41395 32232 83406 61168 75890 267050 584762 140058 269436 57366 221018 282935 178245 242000 304613 191898 199520 146571 164050 137441 127301 122665 184296 191939 63333 96587 52003 127005 153770 32714 65156 376388 57510 168752 46971 95527 106338 78050 62811 73876 274900 95567 82590 26422 36357 286520 186247 129644 94950 196337 222558 40425 38101 92227 107844 201990 122605 157103 86860 139228 165076 177840 73854 164426 169972 50091 86815 78374 71468 50388 198541 190735 116006 123380 130692 SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+ sn-Glycero-3-phosphocholine 7318 12456 20766 16968 15501 27491 23243 27636 126045 44407 25814 4664 33258 18208 4418 18456 14577 75917 64166 20656 30211 36949 12635 11693 17151 10753 1446 41898 20515 61499 65960 18099 32232 34337 7941 19009 35458 31878 57210 39009 21305 22992 31658 17463 28692 29563 68260 69623 69952 23893 29428 17451 80162 12371 9655 23024 14050 3056 58854 15663 7655 27782 57802 27180 1404 35903 66874 32167 26172 53662 25173 22059 89448 34445 45498 2934 27453 32534 33392 14210 56629 39374 56565 2966 47492 SPERMIDINE (M+H)+ Spermidine 62124 25976 30602 25694 42978 27915 47161 84855 30590 18851 18513 37502 42540 45793 24475 46180 47249 28089 42941 32497 21406 38782 26442 1096490 11882 16726 25126 18791 66916 18663 21977 44473 12887 25219 17974 14568 89727 35858 27089 6346 26445 28883 6938 25946 31964 17870 18670 7856 22928 18100 35850 44881 241269 2713 17172 14643 24120 18995 41593 42559 10287 76097 19585 54552 11179 15987 10325 18468 12243 6710 20133 7919 15377 47254 95396 26161 25620 16621 SPERMINE (M+H)+ Spermine 15252 10077 2039 18768 9108 6457 141858 8426 5297 9459 9775 18305 13384 12256 6136 4479 7058 5591 3863 173301 10405 4923 4372 7988 6971 6309 3232 4543 2570 2115 5153 25818 13721 11306 4781 13897 6071 8858 25386 9573 7011 7309 22572 9984 7034 17350 11538 56584 5463 8705 2767 3798 10336 12582 11855 9140 5456 18030 6671 12312 8750 5808 5333 7852 31527 8507 8332 6376 SUCROSE (M+NA)+ Sucrose 3087 3277 23075 3314 8409 2769 3080 21289 21423 35990 2058 1895 43930 4352 4640 3900 26212 3110 41362 2716 1904 17161 33210 3577 2123 78850 2797 2291 49548 27023 1368 1466 39287 3598 1492 4010 7465 1381 2079 1637 22829 33420 42287 26789 22231 13627 25181 34726 72644 8327 8753 2872 988 23581 19392 34152 1953 2185 1889 3562 1532 3321 1161 1945 4747 56506 18345 35627 1139 2407 3510 3218 3569 2442 24586 1538 6622 THEOBROMINE (M+H)+ Theobromine 179068 231071 78783 92404 2930454 16428 2088496 107974 50466 87998 28888 50504 320909 101884 261052 329139 32268 511075 326817 15343 9939 1147563 144275 1061801 106954 954996 523620 46141 32554 762927 657341 45536 33992 11735 8384 180856 277928 252569 113667 179018 145174 364989 256491 939512 402585 289625 348877 325489 321910 820982 370416 222881 292176 234390 296990 935015 582750 619914 374716 253200 78139 262482 209067 73450 207625 331853 228029 120601 102324 THEOPHYLLINE (M+H)+ Theophylline 104998 152457 4094 250959 1229 197099 80460 60635 181318 586546 161004 95991 117283 105013 194132 22088 88053 44347 1582632 1372301 25046 20633 121216 135135 125165 518031 442899 101918 106025 463394 115983 386871 922462 490101 430900 359624 56552 234760 195983 THEOPHYLLINE (M+NA)+ Theophylline 21863 6456 11611 27584 2752 10409 10464 7828 4070 29410 13090 13309 5098 10646 12641 48812 20810 18894 3545 4484 1745 22821 2681 23122 5786 29218 25623 11498 11276 12194 8694 2967 14306 34249 147935 4135 15427 11050 7380 5328 3010 12162 7355 6982 5677 17181 26748 2257 7168 28021 7362 13543 31800 7318 30619 24750 10204 5191 3496 9397 35890 25721 67382 6441 13133 28284 58048 11814 1947 17040 9730 6359 6162 26818 10255 12557 10795 7468 13519 17188 13511 55780 51070 TRYPTOPHAN (M+H)+ Tryptophan 11060267 13381035 8884743 9855231 14245252 11123618 15552577 8794271 9101428 9146185 9373698 11142534 8285066 8844053 5308329 11721403 4212395 12057190 10864249 13185567 13801002 9011843 10980349 11260169 8722566 9403465 8551860 8768712 13693532 14700697 11388340 12684650 7727821 14020081 9672169 7822505 7229325 11076671 8731072 14324224 13329441 16359375 12214157 12417603 9305717 13818400 15673377 10148136 11256134 9248663 10507672 8789149 9224839 9461319 8001627 10357720 7238761 15790367 11169058 12180410 12306635 10390865 11860645 13141159 8357877 13780406 10823175 10651446 8898156 8828303 11327180 11721407 7333076 11936771 13846480 14141501 9443807 10744747 9456462 11941953 11098105 11369823 10596215 9831048 9255632 12437184 9019676 9291992 7174336 TRYPTOPHAN (M+NA)+ Tryptophan 534619 637362 436156 473079 664902 543843 751942 436646 458048 487271 462455 529755 402775 435328 265133 571698 207548 586267 534897 625009 650397 441150 532264 546631 428470 467101 430256 443572 639695 684164 545203 607755 389244 668670 491259 392047 366997 534827 440415 674069 632311 749505 580897 611843 465864 657528 716834 503017 548010 460534 519310 439919 467937 466980 399975 525639 375281 727306 530526 583196 607400 507367 580079 608117 414669 659208 526930 531950 436180 441708 557079 549506 388079 591583 660474 682340 479965 533307 481335 585254 541454 560387 523019 483545 466538 611190 463373 470724 365810 TYROSINE (M+H)+ Tyrosine 7053273 5258733 4817440 4760310 6264011 5668430 7240880 4461172 3877212 4122717 5801677 4398830 4871068 2912967 3141342 5627846 3517300 4151090 4731049 4398013 3808162 2267278 2447466 6254452 4697805 3439735 3453620 2478274 5544053 7758186 5893578 5353073 2663938 6162947 4588690 3738930 2909909 5657513 3952631 6369773 4552173 6610394 7525913 7497259 4762998 6943034 7234066 4788170 4478742 2586488 4624553 4918878 4599275 3728568 5147461 4775346 2919357 5112187 3755952 7209541 6011792 5828536 5913197 6461776 4747475 3943245 2421099 4696911 4182178 4362624 5963596 6398391 3500840 5764335 7293152 6859565 4137386 5658621 4432957 4431590 6107842 5235596 3224050 5483525 3494788 6335462 4615097 7125979 3696493 TYROSINE (M+NA)+ Tyrosine 222198 307264 296326 283492 194867 333702 156865 223193 240655 225625 295984 287983 224270 141186 361840 104542 183997 246881 259247 297261 166375 89167 331073 253243 169755 260745 160049 222028 440483 276540 336179 186532 317475 244798 212520 157374 322076 269384 249561 223430 342307 275575 267324 166273 362563 265797 231383 158612 289545 272363 258332 179438 239403 288911 178584 195414 125974 276760 236694 256948 282981 213601 128177 315517 101144 196517 122578 202208 309112 231645 160367 197544 373197 204778 239597 259679 215183 224964 276876 270577 146468 231554 197021 204056 256447 274544 241582 URIC ACID (M+H)+ Uric acid 1839752 2646043 2133964 2171605 2483896 2554587 2835778 2896909 2611821 2699490 1508248 2159724 1514139 2631966 2771987 3024294 2374764 3116878 2686684 2285791 2285797 2833108 2032767 3104414 3651070 1417881 2893954 1560679 2216764 2108095 1862600 2459895 2869934 1925154 2416105 2285033 2327925 1653049 2255564 2744705 2068174 2132280 2005885 2147923 2372785 2098115 1984380 2113535 2994586 2391213 2196422 2137727 2455470 2561130 3027051 2443463 2747590 3729277 2252335 1484633 1773072 2005150 1524041 1116529 2083417 3913723 2204538 1741712 2318709 1722232 1647552 1538419 2197834 1882402 2658687 2560437 2164932 2735569 2986435 1734408 1956463 1936047 2074052 2000933 2194423 1704201 1698544 1673192 1471299 URIC ACID (M+NA)+ Uric acid 52575 150393 79611 99593 144020 112351 164091 152111 152064 207745 110322 90709 77177 162016 253236 236830 63971 311353 129556 127924 174511 135528 116939 167628 206926 52596 169363 88492 61200 110975 117026 166448 165338 122184 139998 119471 119706 69621 147933 162817 144324 123125 113564 116480 112745 143458 94792 108892 157605 114230 132635 125323 122529 146261 155375 164429 137036 336264 208865 72751 93776 98675 90699 53515 107031 340545 240131 75415 128387 79299 68543 82607 124274 97662 141034 139477 111508 165689 199661 111498 124397 104451 92671 108454 102820 86585 98785 73400 84352 URIDINE (M+H)+ Uridine 74051 63478 68137 56721 69702 61121 67251 66566 37441 61449 66654 60978 54523 53904 36254 58709 39175 47460 55178 61451 55835 52732 52837 62862 67457 41261 51961 37465 58278 63507 69135 62244 41081 64280 64337 52752 39697 64404 58698 72473 67451 60609 74297 73622 50583 70563 76013 62171 69711 35523 62873 59772 57912 63633 57326 63881 31096 76648 38959 59796 68723 51893 65765 67957 55398 53237 45664 66532 48924 39876 71032 61457 47192 68503 72293 66795 55826 67428 50724 48722 64947 51518 38232 55224 43293 62594 54103 50266 48493 URIDINE (M+NA)+ Uridine 53453 43035 57693 44603 59179 49459 35576 78082 55215 66015 57954 66427 29122 64005 61302 107634 32032 95543 35584 52759 63243 68075 83125 56725 124543 72373 56026 71441 46801 74312 71545 52274 30426 39074 65527 55938 26323 53336 48914 64276 72986 56122 65433 80517 52478 48405 78497 44394 96872 48205 62304 43404 53924 102291 79548 63145 31148 102556 82385 39599 71499 64311 63613 57374 41076 93795 73011 76252 64564 39254 93687 35091 59184 67475 43612 39829 53683 93960 46799 87434 70839 51994 78894 52125 36440 41198 62154 69417 36595 VALINE (M+H)+ Valine 2299275 3218073 1648074 2523519 3201404 2556883 3199433 2304758 2074867 2230078 2259025 2519910 1752586 1738670 2991281 3506696 2749433 2881664 2223123 3051524 2805718 1747982 1944422 3493347 2838571 1892365 2239747 1715894 2805424 3221056 2524030 2676686 1509682 3145208 2346927 1984841 1513426 2537407 1723441 2623019 2769775 3230244 2749522 3218688 2871540 2709394 3130438 2737628 2041683 1637488 2225877 1882705 2177549 2241645 1777526 2228431 1589019 3895448 3093433 2907282 2869617 3041906 1925937 2264945 2160262 3108737 2506249 2379326 2465139 1448480 2222802 2602652 1673269 2694949 2450473 3736034 1980133 2001483 2791159 3347409 2191127 3250713 1902368 1901104 2507660 2750269 2100355 2312622 1835705 VALINE (M+NA)+ Valine 14001 25322 7535 13805 13159 12370 18095 11002 8874 16765 12328 17760 10870 11168 80437 113834 2440 90669 9066 15186 23113 13771 7836 20768 13386 6966 18388 2687 18459 19652 11517 11946 7711 20130 13675 6316 5180 20165 9736 12000 16642 18744 13512 18649 17865 10052 9626 14781 8346 9223 15249 10977 12370 7490 9841 15027 14604 110834 92679 12724 11777 14497 12984 9694 94786 60207 10549 12446 4128 11499 7901 5985 12941 18796 21603 9504 12781 23742 16493 13833 17771 7788 5947 16035 19518 12615 12747 7868 ZEATIN [ISTD] (M+H)+ trans-Zeatin 651847 622646 647901 619579 580939 554019 610168 563654 551285 592256 625419 614808 641713 640965 629768 584360 222113 601457 644319 580542 640827 631340 629966 615690 488607 641152 604965 632284 632875 617516 621437 634825 607711 610671 615824 633029 618551 622405 629777 553323 574129 574359 584052 589863 565923 581976 581762 596824 556201 572213 554179 574505 566286 583109 455188 579704 584372 566520 611301 619594 575363 570763 588026 645136 516397 563943 591697 598851 576235 583571 640214 597692 602658 539119 580351 598073 567954 575732 590024 566150 608003 575045 568049 610346 610088 599723 565767 576699 612277