metabolite_name S00017715 S00017716 S00017717 S00017718 S00017719 S00017720 S00017721 S00017722 S00017723 S00017724 S00017725 S00017726 S00017727 S00017728 S00017729 S00017730 S00017731 S00017732 S00017733 S00017734 S00017735 S00017736 S00017737 S00017738 S00017739 S00017740 S00017741 S00017742 S00017743 S00017744 S00017745 S00017746 (-)-COTININE (CAS# 486-56-6); (M+H)+ 286354 590970 285702 847844 270132 153884 130658 365639 580650 681443 550324 117259 (2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M+H)+ 15397 (S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M+H)+ 4626 2547 1641 1782 10603 5257 4432 4319 1651 2770 2846 1533 1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+ 41515 34322 54454 48195 41122 40781 37043 37992 43474 32769 36222 44953 47446 38139 1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+ 93125 31820 102591 98168 69279 75026 63754 65735 60018 59637 79551 63137 62337 59759 64404 63069 47994 70585 53185 72463 64078 69904 70898 66033 61711 62227 97972 104237 102211 97291 83982 69499 1-METHYLNICOTINAMIDE (CAS# ); M+ 2128 4263 2440 1997 4937 1700 1105 1-METHYLURIC ACID (CAS# 708-79-2); (M+H)+ 8043 6236 10972 7485 15426 10291 26494 17872 26132 14449 1-METHYLXANTHINE (CAS# 6136-37-4); (M+H)+ 1556220 759426 1542525 2120954 1696790 1762947 1459027 1385723 1494303 1246163 1675710 1471851 1493603 1578996 1652131 1409950 1094681 1656306 952550 1257029 1409228 1662465 1194953 1282492 1422503 947976 1616503 1492059 1586821 1327953 1629607 1187095 1-METHYLXANTHINE (CAS# 6136-37-4); (M+NA)+ 15512 5758 4763 21180 17121 17563 2345 17628 14279 13126 2108 13783 5875 13112 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+ 122695 124153 190577 213995 62348 92269 35931 37937 120401 121327 162722 267101 98602 54721 81383 69051 69434 101151 21585 75656 60860 25243 94456 76844 127286 34251 759244 795496 142071 138626 425143 1885602 11-DEOXYCORTISOL (CAS# 152-58-9); (M+NA)+ 1984 3520 1884 3181 5339 3274 2332 2148 3236 2470 1235 3497 3417 3830 3186 1069 5073 7738 1824 16:0 LYSO PC (CAS# 17364-16-8); (M+H)+ 380267 1099251 815381 862443 1416233 1029846 1243284 772654 1687121 1949476 2931498 2473536 1060942 1171807 1158515 1505874 1537381 2289088 572856 1914819 1105294 756738 2822020 2324289 1772860 358648 1020940 2151694 736279 484876 1081140 1333499 16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+ 1269178 3196590 2486320 2604221 3952743 3050276 3600672 2415298 4629138 5236851 7055951 6249908 3163014 3488745 3425955 4228346 4321490 5905036 1870097 5132135 3306417 2380873 6822000 5913869 4822142 1238196 2955743 5402341 2340295 1628500 3283990 3966757 16:0-18:0 PC (CAS# 59403-51-9); (M+H)+ 16534 37917 57503 26625 51776 25396 16453 16458 39612 56802 109613 72927 21370 23350 37685 60884 22474 50830 4596 60891 53089 13796 63840 48077 73350 8510 16581 69899 25318 14162 17534 33539 16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+ 159565 65331 122136 31412 58483 3598 114504 2558 1249 1404 18:0 LYSO-PE (CAS# 69747-55-3); (2M+H)+ 2760 1387 18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+ 23082 30225 37881 26852 23502 15980 15393 18080 18905 30743 45899 28526 19656 15693 25187 23773 16975 31845 5084 31812 19496 11332 39298 35030 30619 6676 13786 39510 24027 17882 22288 17516 18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+ 35102 56196 66950 43972 37896 23506 28788 32220 60581 93826 52822 27775 41879 43254 29903 58765 10582 61492 30224 16364 72498 72221 55024 29996 81283 42367 28760 29119 33923 2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+ 14079 7026 8720 4105 8129 3492 6206 10991 6669 11452 13504 16997 8469 9015 11545 9285 12415 7975 6899 4733 6490 3284 7203 4518 9909 13873 3823 6863 11409 7734 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+NA)+ 70868 25074 43304 51891 49606 51528 18422 28574 34708 23369 49810 38529 31831 18647 30583 33835 10002 25049 28344 39014 38545 2-HYDROXYBUTYRATE (CAS# ); (M+NA)+ 3415 4771 7016 3837 1661 6612 11962 18023 2-METHYLMALEATE (CAS# 498-23-7); (M+H)+ 2027 4087 4311 6969 4383 5003 7087 7840 2-OXOBUTANOATE (CAS# 600-18-0); (M+H)+ 1207 2912 1655 2288 2234 1561 1584 2071 1499 20:0 LYSO PC (CAS# 108341-80-6); (M+H)+ 2159 4156 2382 1401 6848 9874 3904 9607 7361 20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+ 23526 18394 56628 62899 45102 82677 56470 81590 77047 39337 55998 77933 7929 86193 45076 33145 35143 35174 80498 61064 81535 119381 95338 13768 49661 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+NA)+ 2505 2794 4027 4003 1931 2629 1910 5492 4425 2912 2705 1938 3085 2214 2040 3713 2484 2909 2301 3124 3912 3930 3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O] 5085 7640 23589 7382 9330 12332 17439 8358 20104 11271 11969 26754 17085 13115 3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+H)+[-H2O] 2622 1248 3033 3525 3056 8697 4455 3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+NA)+ 1158 1270 3-HYDROXYANTHRANILATE (CAS# 548-93-6); (M+H)+ 1356 1692 1720 1395 2695 6946 10526 5613 4263 3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M+H)+[-H2O] 7638 5023 33282 8407 6193 10058 27288 35477 32281 2192 13383 9359 11048 13150 12963 20753 11132 303769 9827 8518 16533 18253 21828 30831 23903 17857 20854 26174 3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M+H)+ 21574 16183 15805 1038 1342 3-METHOXY-4-HYDROXYMANDELATE (CAS# 55-10-7); (M+NA)+ 1668 2886 1994 1644 2165 1211 2630 1894 3-METHOXYTYROSINE (CAS# 4214-13-5); (M+H)+ 22010 8132 29889 35337 18772 15677 27237 29497 14312 20515 22616 27686 18771 18069 18072 25846 12546 14367 12479 21952 17967 20351 11946 11606 15869 30098 23934 21584 17584 22894 20605 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+ 1652 1658 1527 2934 2083 3749 2909 2402 1820 1462 6043 2555 2254 3BETA-HYDROXYANDROST-5-EN-17-ONE (CAS# 53-43-0); (M+H)+ 1183 2589 2884 6181 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+ 36599 54993 29945 29195 27520 33942 46226 30813 41712 38118 57028 37294 33870 39320 65571 36864 39597 101685 83177 49727 4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M+H)+ 17019 68491 89573 87357 13400 55868 145117 54648 4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M+NA)+ 4535 15667 19449 16722 11672 29808 14453 4-HYDROXY-3-METHOXYPHENYLGLYCOL (CAS# 67423-45-4); (M+H)+[-H2O] 27284 16492 28520 27557 44421 32283 66055 31409 44107 42818 50075 28110 47968 49485 33299 44503 46915 13438 13595 30883 48385 31113 75968 45934 34087 52316 4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M+H)+ 2481 8651 563175 5693 25226 614648 41519 513821 614024 40428 36131 5370 495978 497048 37614 6376 577547 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)+ 1245 5666 14064 11200 7035 5864 4-PYRIDOXATE (CAS# 82-82-6); (M+H)+ 4537 24835 31421 59555 24142 22128 17357 170217 165956 23337 4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M+H)+ 6085 2635 6512 4680 7352 4408 15759 10810 6789 12207 5409 4324 5890 6058 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+ 14505 6549 10837 16407 13437 13338 14646 12048 8913 15441 17104 10821 13918 14612 13243 13960 13438 19049 4636 18469 11970 14896 14230 12981 18899 6301 24673 24115 13343 8163 12683 15478 5-AMINOLEVULINATE (CAS# 106-60-5); (M+H)+ 2481 8651 563175 5693 25226 614648 41519 513821 614024 40428 36131 5370 495978 497048 37614 6376 577547 5-AMINOLEVULINATE (CAS# 106-60-5); (M+NA)+ 2154 5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+ 186043 202335 4095027 4800562 4977866 5522263 5087524 4666650 392884 180117 6506443 6618337 175367 6581340 5244457 5463934 158065 5352374 4258099 4457586 115906 193539 5689808 6174940 56160 3255866 114215 4837299 5857672 196789 184137 4627460 5-HYDROXY OMEPRAZOLE (CAS# 92340-57-3); (M+H)+ 1147045 153915 5-HYDROXY OMEPRAZOLE (CAS# 92340-57-3); (M+NA)+ 534661 84369 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+ 2698 1074 1019 1261 4127 5-OXOPROLINE (CAS# 4042-36-8); (M+H)+ 579620 722281 594643 646168 593496 735588 664798 713070 522494 639848 571705 592545 680986 717281 573667 551531 537588 625031 723496 721018 592952 531555 946116 891990 519678 662519 792987 884448 688377 752286 734256 651067 5-VALEROLACTONE (CAS# 542-28-9); (M+H)+ 3850 5848 1042 2984 2957 5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O] 355753 396759 438981 388003 461649 337944 318586 249305 447016 472024 549065 548495 372698 299130 398005 447366 339133 407791 172436 527896 501764 306417 418071 389422 425012 193111 300180 397903 376160 376860 258170 341595 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+ 1652 1658 1527 2934 2083 3749 2909 2402 1820 1462 6043 2555 2254 ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+H)+ 2158252 5287 6228839 7254 5598348 8272 6367880 3348 2531518 3474284 77822 6421482 3065 8945 4510634 2176 ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+NA)+ 2954 4655 2631 888521 2371 2581 2339668 2856 2100167 3781 2333313 1054525 1328040 27921 2618 3981 1314 2217625 11873 13046 1631693 7681 14137 ACETOACETATE (CAS# 541-50-4); (M+H)+ 1732 2763 3113 1898 3536 3326 2798 4904 2294 3029 ACETYLCHOLINE (CAS# 51-84-3); M+ 2713 ADENOSINE (CAS# 58-61-7); (M+H)+ 14079 5765 8720 4105 8129 3492 6206 10991 6669 11452 13504 16997 8469 9015 11545 9285 12415 7975 6899 4733 6490 3284 7203 4518 9909 13873 3253 6863 11409 7734 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+ 10425 12580 13204 7916 12942 104071 10321 13716 10265 8469 20129 16387 13855 31710 51404 6570 15140 13663 27670 15967 54710 11987 ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M+H)+[-H2O] 18531 7482 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+ 11193 12096 11661 7151 12592 9796 18442 3814 11331 18497 20536 9583 16796 17655 17157 17019 3233 19565 3110 21285 22031 19273 ALPHA-TOCOPHEROL (CAS# 59-02-9); (M+H)+ 48378 42861 44434 47558 35493 72659 59124 1306 60207 30585 27600 54493 42706 43828 39500 45871 38357 66399 35271 34583 50328 46491 47759 2200 69619 43155 68307 93520 20679 62136 AZELAIC ACID (CAS# 123-99-9); (M+NA)+ 12359 9490 15650 16789 4629 20177 19687 18428 17962 9697 16249 21016 11677 24600 43169 16112 12310 8237 19568 14219 13025 15597 13651 26673 17309 19872 11583 21911 18150 BETA-ALANINE (CAS# 107-95-9); (M+H)+ 3484 4157 8101 4046 21280 8610 8752 20400 7913 8710 9271 13439 14309 10506 10102 9668 33669 17225 21041 21238 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85-0); (M+NA)+ 2090 4506 19084 4300 1958 1491 1846 8208 BETA-MALTOSE (CAS# 69-79-4); (M+NA)+ 2545 2230 3855 2658 2430 1418 2035 2781 3557 5632 10154 2528 9199 1528 6452 5118 2075 7555 3535 1354 2305 4450 3184 4828 9540 4764 5059 2981 BETAINE (CAS# 107-43-7); (M+H)+ 186043 202335 4095027 4735878 4977866 103968 50259 4666650 392884 165394 6506443 6618337 163945 53507 67954 5463934 145406 5352374 4258436 43702 115808 193369 5689900 6163172 50248 123395 103857 81426 90156 196789 184137 40669 BETAINE (CAS# 107-43-7); (M+NA)+ 12545 16538 11678 7442 3916 11707 7707 4753 10777 14256 9411 8566 6637 6886 20776 8411 9968 11714 6756 8943 12675 8848 10634 6690 11624 10202 7664 12777 10433 2977 BILIVERDIN (CAS# 114-25-0); (M+H)+ 15020 2462 21212 22947 9645 16407 14862 28510 11767 6137 11354 13929 17797 15330 12124 12238 5862 12077 6540 10631 20310 15844 7585 24277 25171 39799 33590 12181 29091 15405 14261 11843 BILIVERDIN (CAS# 114-25-0); (M+NA)+ 3255 2789 2157 2050 3074 1006 2054 2314 1828 1618 1535 2594 1556 2420 3541 4787 3877 1377 3129 1973 1175 1071 BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+H)+ 5023 4020 6167 2749 4351 4591 2641 3171 3875 9029 4100 3084 3749 3181 1906 3236 6664 4895 2019 5606 5613 5210 3727 7121 5477 3163 2417 BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+ 338190 127426 560490 205618 151209 142346 82136 74604 112276 110078 473823 209516 145575 178737 121731 138677 81525 123735 65577 309808 254420 78547 352807 343034 182977 90522 142572 301422 369247 441685 145853 179692 BUTYRYLCARNITINE (*) (CAS# 25576-40-3); (M+H)+ 30724 17312 23610 39530 61519 90518 54838 151756 62144 70887 86647 66018 85340 536224 52649 85100 62919 76926 96617 104614 341638 274191 37725 66223 40781 50948 74453 55544 134602 12533 66782 47236 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+H)+ 1025 1038 4425 7481 7928 CAFFEINE (CAS# 58-08-2); (M+H)+ 394194 199526 1408583 1094952 6056116 5364520 1730 46046 2110233 197687 39006 42684 40984 486846 1700651 74548 81407 343558 954239 5419 302903 80078 27628 702146 299720 218691 50375 CAFFEINE (CAS# 58-08-2); (M+NA)+ 1544 16955 2990 CARNITINE (CAS# 541-15-1); (M+H)+ 1836265 2329654 4915166 4386433 1273471 1218495 2186374 1372653 1946256 2551638 1516993 2240168 1349814 856754 1620048 387670 1844676 1376094 1143024 1597820 1468109 3692053 1140544 1057723 788906 1045041 720699 1089827 1428372 1668291 CARNOSINE (CAS# 305-84-0); (M+H)+ 21461 11928 17913 26691 19381 12530 CARNOSINE (CAS# 305-84-0); (M+NA)+ 2545 1782 2640 1172 2041 1778 1009 2964 1252 CELLOBIOSE (CAS# 528-50-7); (M+NA)+ 2545 2230 3855 2658 2430 1418 2035 2781 3557 5632 10154 2528 9199 1859 6452 5118 2075 7117 3535 1354 2305 4450 3184 4828 9540 4764 5059 2981 CHOLATE (CAS# 81-25-4); (M+NA)+ 24837 1843 5672 5167 110560 13466 12978 33247 156816 4303 2940 139938 98383 2062 8315 2605 2443 11065 7310 CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O] 355753 396759 438981 388092 461649 337632 318586 249305 447016 472024 549065 548495 372698 299130 398005 447366 339133 407354 172436 525220 501764 306417 418071 389422 421493 193111 300180 397903 376160 376860 258170 341595 CHOLINE (CAS# 62-49-7); M+ 12150 5838 37068 12086 8925 9007 9480 10106 6934 8856 7462 21834 7041 9447 9009 7769 4957 9902 6772 4224 6352 17829 16430 7166 8164 5765 14742 14541 22370 8501 5519 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+ 24043 7732 14840 14804 13803 11503 18885 12352 13055 19339 8572 8822 12383 13503 1896 4884 13310 2955 10967 8924 11320 17465 19404 7154 12164 20219 17846 36856 15191 13237 CIS-VACCENIC ACID (CAS# 506-17-2); (M+H)+ 18207 9898 13297 15383 12632 12705 9707 4838 14065 10914 15568 19352 12900 10820 14152 13203 14952 17435 5129 13281 11873 9142 9439 7630 16357 9968 23198 8174 18864 16438 12061 12870 CIS-VACCENIC ACID (CAS# 506-17-2); (M+K)+ 5552 5321 4177 5503 2146 3839 5097 3500 4593 3268 9911 7881 3829 CIS-ZEATIN (CAS# 1637-39-4); (M+H)+ 1336463 778973 1858906 1678909 1630622 1786019 1609960 1734358 1825761 1810453 1742676 1834706 1777399 1795056 1736855 1730372 1512408 1839652 1203468 1804476 1677848 1723035 1715118 1679078 1717308 1064194 1692595 1836891 1767266 2008896 1837170 1947775 CITRATE (CAS# 77-92-9); (M+NA)+ 150945 89378 140921 182386 203949 219190 186795 195403 151950 282417 166051 237737 176661 166626 151951 148169 298361 279788 149729 335829 108299 189087 180908 133489 128926 208799 436307 213346 321382 334468 211586 151294 CITRULLINE (CAS# 372-75-8); (M+H)+ 9181 11629 5125 10437 6063 3805 4399 5649 8122 10872 4633 4172 3205 CITRULLINE (CAS# 372-75-8); (M+NA)+ 2646 1408 6518 1236 1077 3491 7194 4713 1010 2871 CORTICOSTERONE (CAS# 50-22-6); (M+NA)+ 1984 3530 1884 3186 5225 3234 2332 2127 3255 2484 1248 3583 3417 3104 3920 1089 5108 7693 1839 CORTISOL (CAS# 50-23-7); (M+H)+ 26814 13176 27532 21075 19588 27430 27339 24250 14546 25505 8899 21584 31183 22012 3885 18772 23762 60125 10781 19663 19619 27173 25825 31672 29606 17939 50355 27383 31774 35347 36462 23664 CORTISOL (CAS# 50-23-7); (M+NA)+ 107930 55479 110344 83729 78696 117708 114446 102226 59278 104878 36305 86346 125884 100368 54613 78761 96916 238835 49736 77274 82789 119098 109686 130348 121990 77287 203889 115113 133309 148686 157286 109368 CORTISONE (CAS# 53-06-5); (M+H)+ 3619 1789 2783 3053 3314 3914 5251 6154 2457 3921 2809 5298 4651 4901 4266 4232 7161 1895 4750 2686 4126 4590 4847 4304 1355 5552 5958 4168 3453 6290 5462 CORTISONE (CAS# 53-06-5); (M+NA)+ 7943 3770 5616 6695 7536 7634 11884 11876 6095 8594 4497 9858 10009 8776 10761 8741 10061 16250 3956 9460 6060 6688 8431 9065 11406 6130 13205 12151 10198 10594 13296 12255 CREATININE (CAS# 60-27-5); (M+H)+ 18223 28792 21405 22327 27886 9903 28712 33549 22598 26686 25486 7235 31483 27899 8757 CREATININE (CAS# 60-27-5); (M+NA)+ 12758 15557 14485 14341 11389 4959 18242 11866 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+NA)+ 2771 5459 9169 1197 6637 1593 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (M+H)+ 1584 2310 1312 1913 1723 CYSTATHIONINE (CAS# 56-88-2); (M+H)+[-H2O] 4088 2577 1320 5494 17506 2717 1317 3133 1523 12495 10587 CYSTINE (CAS# 56-89-3); (M+H)+ 3917 8202 15190 3012 14511 18132 CYSTINE (CAS# 56-89-3); (M+NA)+ 2035 2018 1209 1127 8984 2006 2307 10688 1093 4289 2849 2463 D-ORNITHINE (CAS# 348-66-3); (M+H)+ 7486 9588 7698 8477 10535 10775 9043 8347 16012 11716 9646 10745 8791 13186 11821 8618 9009 14890 11830 12554 8766 11797 16608 22072 11160 10901 11913 13180 12656 12910 12318 9845 D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O] 2545 2230 2658 2430 1033 2035 2781 5632 10154 9199 6452 4516 1268 6623 1616 3184 2981 DEBRISOQUIN (CAS# 581-88-4); (M+H)+ 3773 1912 2844 3091 3424 2410 2746 2824 3181 2312 2646 2366 2107 2551 2979 2820 3714 1094 3407 1926 2655 2824 2171 2417 2694 1923 1506 2150 DECANOATE (CAS# 334-48-5); (2M+NA)+ 8537 4990 7662 4804 10744 4014 7099 3510 3218 5987 5462 4056 4545 4114 11013 5931 17383 DECANOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+ 5078 19958 16696 39570 63053 62690 53653 46365 31204 78499 59752 46566 48035 45019 99434 72257 76920 26850 67389 52344 45380 22897 61485 105498 25555 138960 24095 12453 45927 34759 DECENOYLCARNITINE (*) (CAS# 98930-66-6); (M+H)+ 15980 12972 7736 17188 18762 39638 51689 35355 24532 23395 30655 29132 33765 33797 30061 73347 32025 32004 25942 39511 34713 31426 8367 20045 35974 15107 57311 13001 33337 16233 21784 20680 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+ 19999 29995 18428 68487 28360 47976 21735 32624 42822 2670 34092 4049 27503 24402 69051 95943 31324 19903 27422 47702 3190 45860 20795 84118 58708 DESMOSTEROL (CAS# 313-04-2); (M+H)+[-H2O] 1521 3306 40143 21273 11144 1186 8617 6473 10312 10277 6772 2255 1024 1179 1925 1199 DIPHENHYDRAMINE (CAS# 147-24-0); (M+H)+ 69419 60483 DODECENOYLCARNITINE (*) (CAS# 000-00-0); M+ 10113 9105 4272 2346 8858 13753 4547 4603 6474 5411 4304 16378 6755 4732 5146 12857 4355 3590 6139 6588 5167 1484 8646 17577 3139 12335 1672 3761 1565 3423 2352 DODECENOYLCARNITINE (*) II (CAS# 000-00-0); M+ 10113 9105 4272 2346 8858 13807 4547 9861 6474 11917 12719 11247 6755 4732 7435 12857 4430 6139 6588 9013 1484 8646 17577 3139 7595 10723 3761 1565 3423 3151 EDTA (CAS# 60-00-4); (M+H)+ 30200000 24700000 61400000 64200000 62500000 62100000 66900000 63500000 64600000 30900000 31900000 32700000 67600000 30400000 31200000 32400000 30900000 68100000 61900000 69100000 76200000 28100000 31000000 76000000 70400000 57800000 27200000 65500000 54300000 30300000 30800000 EDTA (CAS# 60-00-4); (M+NA)+ 3204360 1103204 2240658 2099433 2020126 1787325 3890667 3368556 2114289 1983997 2168556 2884359 1233778 1654919 1890471 1221866 2270637 1579341 1960513 2199874 892416 2143408 2681740 1698828 1277773 1844701 EICOSATRIENOYLCARNITINE (*) (CAS# 000-00-0); M+ 1968 4139 1471 5281 5942 6482 5376 4930 14786 15310 6760 7627 6381 8938 7274 11300 9603 8955 4780 8839 11499 7569 6396 5789 3369 5481 ELAIDIC ACID (CAS# 112-79-8); (M+H)+ 18207 9898 13297 15383 12632 12705 9707 4838 14065 10914 15568 19352 15178 10820 14152 13203 14952 17435 5129 13281 11524 9142 9439 7630 16357 9968 23198 8174 18738 16438 12061 12870 ELAIDIC ACID (CAS# 112-79-8); (M+NA)+ 21205 3860 17828 12323 4276 5002 3612 10583 4679 2963 14958 5850 13012 11977 12125 12661 6078 18407 2103 11667 4798 4089 3121 16248 3708 11024 17248 8168 13744 4338 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+H)+ 90392 37442 86742 89022 84725 85967 85897 83146 83518 85205 88530 87488 82876 80044 78151 64109 82472 52902 82575 82318 81016 79352 71651 76906 59793 89375 86307 83434 80984 85925 75646 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+NA)+ 1122205 547906 1085239 1106006 1102525 1102150 1114342 1096934 1081036 1116889 1133245 1135033 1082826 1135707 1057926 1052174 844321 1098307 769343 1114666 1081283 1099272 987959 999263 1016257 829843 1120448 1141855 1086694 1112236 1114458 1066059 EPINEPHRINE (CAS# 51-43-4); (M+H)+[-H2O] 5000 40194 20983 23270 21152 ESTRONE (CAS# 53-16-7); (M+H)+ 1396 2806 3034 2715 1624 2374 2081 2055 1714 3139 1904 2211 4680 1604 ETHANOLAMINE (CAS# 141-43-5); (M+NA)+ 6562 2584 6835 1331 3053 2449 2971 2346 ETHANOLAMINE PHOSPHATE (CAS# 1071-23-4); (M+H)+ 5103 5646 3512 2287 5710 4088 1496 5059 3679 1442 ETHYLMALONIC ACID (CAS# 601-75-2); (M+NA)+ 5198 11085 4179 8780 6461 78537 4500 FERULATE (CAS# 1135-24-6); (M+H)+ 1440 1092 2414 5219 3394 1204 FLUCYTOSINE (CAS# 2022-85-7); (M+H)+ 5325 7454 13280 19517 13170 21202 12265 10439 9463 20674 8796 20797 FRUCTOSE (CAS# 57-48-7); (M+NA)+ 1441696 412599 1254573 1334051 701351 129071 740797 759033 1296864 1516891 667135 98061 210201 476065 532671 1493900 278974 698357 482851 670084 986960 422323 606240 1086294 799682 724811 208123 74899 883224 GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+[-H2O] 2542 6432 2721 2509 4547 5821 6164 1126 2644 3448 2934 5344 6075 5410 2730 6203 4010 5850 8069 9599 3091 5360 6626 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+ 11193 12096 11661 7151 12592 9796 18442 3814 11331 18497 20536 9583 16796 17655 17157 17019 3233 19565 3110 21285 22031 19273 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+ 5156 5024 3554 4988 5264 4837 4902 5726 4742 4818 4785 4932 4513 3354 4964 4189 4889 3302 5121 6037 5144 5179 4020 6037 3504 6348 5324 5082 4992 3794 5671 GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O] 2545 2230 2658 2430 1418 2035 2781 5632 10154 7863 6452 5118 7555 2305 3184 2981 GLUCOSE (CAS# 50-99-7); (M+NA)+ 1441696 412599 1254573 1334051 701351 660756 740797 759033 1296864 1516891 667135 681758 429918 476065 532671 1493900 278974 698357 482851 670084 986960 422323 606240 1086294 799682 724811 935053 1069709 883224 GLUTAMATE (CAS# 56-86-0); (M+H)+ 8322 2479 5482 1038 2901 3232 2463 23456 11087 1300 6647 6725 1587 4379 10776 3904 2383 1180 2457 GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O] 18000 26533 89027 112915 118100 18077 18273 12791 131449 115278 146582 18423 13961 18982 23493 22236 70942 16899 17575 19471 86658 134962 25481 68998 19984 58723 13347 10417 15313 92969 7905 GLUTARYLCARNITINE (*) (CAS# 102636-82-8); (M+H)+ 21132 65901 44918 27823 120771 102050 111373 129014 147635 101082 135073 154833 139552 174011 115126 136652 64848 677597 52265 91001 109740 102700 283939 223486 89244 13491 161189 146185 34068 78754 210949 133938 GLYCINE (CAS# 56-40-6); (M+H)+ 14550 21922 26547 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+ 1979 14625 5240 1669 5066 1072 3812 5409 2407 3783 2651 1852 3730 1655 6222 2166 5532 3871 3395 7226 6330 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+[-H2O] 4411 6526 7994 35008 21002 44627 9798 2634 27365 11199 14819 24043 13477 3155 42857 5698 11065 2749 8192 16194 4541 24397 3277 7127 20250 15376 4363 4633 5930 9926 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+ 17135 25906 29002 137721 74649 166369 35318 9884 117043 29651 47907 58940 94265 57682 8723 156834 17280 44046 9992 30366 3548 69134 16472 97238 4424 25712 75798 61207 21864 17543 22708 28234 GLYCOCHOLATE (CAS# 475-31-0); (M+H)+ 1145 4166 2596 3222 3072 1152 4884 1786 1377 4946 1798 5378 GLYCOCHOLATE (CAS# 475-31-0); (M+H)+[-H2O] 1787 1144 2612 6326 8455 5239 6748 6065 3428 10195 2855 5886 3217 4953 2595 8688 1487 5978 7130 10976 4241 1558 GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+ 3548 1740 3319 1213 2017 2775 GUANINE (CAS# 73-40-5); (M+H)+ 75932 80050 83948 75386 106479 95039 68068 95406 63974 58945 81055 93077 64996 75830 63269 62420 HEXANOYLCARNITINE (*) (CAS# 66279-77-4); M+ 5533 4639 10104 12895 16977 10982 8455 12715 21366 22110 24080 21195 18412 34980 21846 23757 8929 22366 15045 14529 6844 13840 16955 3094 42066 7120 4287 14879 14818 HIPPURATE (CAS# 495-69-2); (M+H)+ 26202 17686 111503 31986 14466 87742 115596 103218 44752 30670 36898 46123 38624 67706 35999 999065 34473 56993 69212 102878 74804 61382 66472 88608 HIPPURATE (CAS# 495-69-2); (M+NA)+ 50125 33210 194344 49842 35251 60093 166592 213791 175628 87866 57106 66956 85508 68808 126254 68094 1976855 62773 57945 96446 102383 132866 195529 151721 122465 161528 HOMOCYSTINE (CAS# 462-10-2); (M+H)+ 1064 3238 HOMOSERINE (CAS# 672-15-1); (M+NA)+ 1958 3353 1610 HYPOXANTHINE (CAS# 68-94-0); (M+H)+ 273595 186091 270051 317694 180096 342111 357949 164907 535037 290964 236035 465817 158283 288101 384886 214265 266883 214060 330161 295070 185888 409178 332876 556601 184805 244392 446436 289579 277412 222466 337328 354586 IBUPROFEN (CAS# 15687-27-1); (M+NA)+ 48796 161508 118175 80306 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+H)+[-H2O] 84417 5273 876378 29885 4007 3096 5983 2317 4489 1896 4449 12923 266545 2181347 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+NA)+ 431678 2194 6615 5319961 138228 12756 11744 2778 5898 6534 20654 2257 62172 1571693 13000000 INDOLE-3-ACETATE (CAS# 87-51-4); (M+H)+ 35405 43387 90313 104395 62244 42763 44821 36442 53715 53155 57958 107665 40610 51739 46417 82035 64469 95460 INDOLE-3-ACETATE (CAS# 87-51-4); (M+NA)+ 14016 6486 13608 18071 36912 40539 25436 18297 8905 17917 9196 14912 22788 19926 8058 24819 12370 7179 9965 16942 13063 43360 13364 11447 15853 22941 12417 18770 42006 27403 40837 19736 ISO-BUTYRYLCARNITINE (*) (CAS# 25576-40-3); (M+H)+ 30724 17312 23610 32248 91515 90518 141859 151756 62144 70887 86647 44049 181342 536224 55387 64823 93051 68252 96617 104614 341638 274191 32117 57212 93262 50948 74453 53675 134602 12533 66782 140083 ISOLEUCINE (CAS# 73-32-5); (M+H)+ 10100000 6045327 8345167 10200000 9203110 28900000 9291627 9043491 26600000 6873460 9857668 10400000 31400000 35500000 31300000 30400000 7394029 32100000 5191303 7307927 8968879 29800000 32300000 35400000 24600000 5960481 26300000 28800000 32500000 28100000 33700000 27300000 ISOLEUCINE (CAS# 73-32-5); (M+NA)+ 6622 23753 32994 31867 26414 21155 30508 17386 24071 69889 40575 ISOVALERYLCARNITINE (*) (CAS# 31023-24-2); (M+H)+ 92664 38158 52979 62374 114440 134451 233661 78261 92023 116919 183827 160137 277691 431015 297121 315965 147726 94265 120191 236749 135680 156399 171712 202363 46826 17523 122451 53324 157013 48642 182604 151692 KYNURENIC ACID (CAS# 492-27-3); (M+H)+ 10617 5582 13032 13845 18084 25066 13613 17195 9313 10150 13157 16519 10441 13953 9043 10690 10363 11902 12482 6536 12602 7653 9379 22068 9284 20053 17388 18998 12517 KYNURENINE (CAS# 343-65-7); (M+H)+ 415462 233262 577126 608078 450172 507413 352929 353320 347939 281773 446566 518038 385397 389868 437070 476481 308854 375615 250245 349856 350091 388138 236526 310159 329894 264649 430323 509843 465946 350911 495338 323494 KYNURENINE (CAS# 343-65-7); (M+NA)+ 10441 5284 18201 15240 14902 13963 7935 8105 6655 9987 7737 2382 11065 7833 7695 6099 8492 7034 9894 6712 7489 11330 14906 12498 4841 9651 7222 L-ARGININE (CAS# 74-79-3); (M+H)+ 15581 29604 16509 37336 16710 14295 19950 25414 24056 18141 21800 19476 19517 14200 19782 28631 19652 11009 17271 12906 15455 22919 24329 18924 20304 11484 9474 18707 21235 L-ARGININE (CAS# 74-79-3); (M+NA)+ 8408 7076 10110 12518 10952 11030 11133 13682 13764 12702 11268 10471 12058 9286 11465 12140 11254 12628 8751 10322 9246 7528 8854 10704 9812 13706 11573 5585 7929 11618 12485 L-HISTIDINE (CAS# 71-00-1); (M+H)+ 52975 18315 19992 47380 57319 54837 34692 14837 128368 61571 36243 64610 33139 25560 13430 35089 209185 129909 10446 37660 41052 25189 265541 81808 35612 32057 33143 L-HISTIDINE (CAS# 71-00-1); (M+NA)+ 4956 6468 5253 4084 5702 5678 4958 6753 4545 3815 6279 8060 6650 4971 4344 4286 5119 4619 4693 4514 3297 3835 L-ORNITHINE (CAS# 70-26-8); (M+H)+ 7486 9588 7698 8477 10535 10775 9043 8347 16012 11716 9646 10015 8791 13186 11821 7714 9009 14890 11830 11450 8766 11797 16608 22072 11160 9634 11913 13180 12656 12910 12318 9845 LACTOSE (CAS# 63-42-3); (M+NA)+ 2545 2230 3855 2658 2430 1418 2035 2781 3557 5632 10154 2528 9199 1859 6452 5118 2075 7117 3535 1354 2305 4450 3184 4828 9540 4764 4371 2981 LANOSTEROL (CAS# 79-63-0); (M+NA)+ 3804 2951 2184 2274 2470 2248 1389 1688 1466 2492 1998 LAUROYLCARNITINE (CAS# 25518-54-1); (M+H)+ 5554 6155 15065 21853 16859 14197 9846 7403 21956 20172 10472 11190 12444 22940 22791 26493 6463 16520 16177 11835 8401 22049 23077 5259 23734 5040 3623 10346 8995 LEUCINE (CAS# 328-39-2); (M+H)+ 19800000 12800000 17300000 19700000 20200000 28900000 20900000 19400000 26600000 15700000 22800000 23100000 31400000 35500000 31300000 30400000 17000000 32100000 14100000 17000000 20800000 29800000 32300000 35400000 24600000 12500000 26300000 28800000 32500000 28100000 33700000 27300000 LEUCINE (CAS# 328-39-2); (M+NA)+ 19578 23753 29005 32994 31924 26414 21155 30508 17386 24071 69889 40575 LINOLEOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+ 2411 8315 1683 17543 23820 32162 29228 18384 32378 20498 33535 65798 32730 53760 25985 38120 27072 40480 30367 60249 28555 30331 19680 27893 21957 5151 29272 15400 12459 24020 29401 LUMICHROME (CAS# 1086-80-2); (M+NA)+ 3499 3294 5709 8874 1033 LYSINE (CAS# 56-87-1); (M+H)+ 40528 40553 28613 33928 29512 29395 31080 36202 29885 24125 35439 36627 37459 44140 38782 33966 41932 37917 34958 34777 36469 31624 28840 42600 41042 35492 39112 38955 36863 34271 48360 41154 LYSINE (CAS# 56-87-1); (M+NA)+ 8322 7161 6850 7757 6575 8476 5142 6877 9381 6664 7102 8500 9146 8786 7857 9337 MALTOSE (CAS# 69-79-4); (M+NA)+ 2545 1682 3855 2658 2430 1418 2035 2781 3557 5632 10154 2528 9199 1859 6452 5118 2075 7555 3535 1354 4450 3184 4828 9540 4764 5059 2981 MELIBIOSE (CAS# 585-99-9); (M+NA)+ 2545 2230 3855 2658 2430 1418 2035 2781 3557 5632 10154 2528 9199 1354 6452 5118 2075 7555 3535 1354 2305 4450 3184 4828 9540 4764 4193 2981 METHIONINE (CAS# 63-68-3); (M+H)+ 1966392 1203267 1860926 2229545 2429860 2216947 2144107 2319267 2058066 2067913 1902551 1953158 2127534 2710392 2306475 1604231 1746062 2344968 1466075 1526871 2177674 1749555 1980045 2101113 2253242 1561770 1748217 1963492 1676390 1668411 2029006 1528221 METHYL INDOLE-3-ACETATE (CAS# 1912-33-0); (M+H)+ 1369 1395 2348 4588 4186 1882 2572 2479 3699 3187 2853 2111 2048 8143 1618 3691 2117 2158 METHYL INDOLE-3-ACETATE (CAS# 1912-33-0); (M+NA)+ 4530 7551 8897 16651 17301 14627 5696 11661 9433 9761 16141 11505 3813 11040 7248 5082 6616 9254 9416 32162 9107 13178 13095 8713 12079 10006 7170 2189 19540 9907 METHYL JASMONATE (CAS# 1211-29-6); (M+H)+ 13200 9142 7921 4895 12683 8784 8086 5881 7124 10615 METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+ 41653 35076 38635 39385 41214 38820 35887 39005 43307 36304 37986 40310 41826 37668 32941 40326 37693 34903 38190 36117 41119 37571 36589 36445 35943 43118 33757 33611 36891 39693 41284 34458 MEVALONIC ACID (CAS# 674-26-0); (M+NA)+ 3225 2097 1509 5587 5733 3295 1864 3686 1168 MYO-INOSITOL (CAS# 87-89-8); (M+NA)+ 1441696 412599 1247360 1334051 147612 129071 740797 759033 1296864 1516891 217948 98061 210201 476065 532671 1493900 278974 698357 164360 213171 256958 422323 606240 1086294 799682 724811 208123 265449 883224 MYRISTOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+ 3269 4012 7965 8962 6671 6326 5154 4984 16501 16155 4995 6125 6768 9753 12284 16188 4731 8920 7491 6299 8560 11601 9663 3218 10157 3964 1547 6466 6476 N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+ 3055 4810 4813 45484 6660 19435 6709 13709 8129 3697 9740 8802 10074 16527 2884 10924 8332 93650 12234 7954 3688 4397 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+H)+ 1214 1105 2941 4994 1048 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+NA)+ 1043 5826 1078 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+ 5637 8141 4903 4672 4909 6207 6567 2447 4173 2676 4674 1060 1917 2275 3400 3683 3441 2748 2203 2782 2596 7100 6169 8929 5236 3975 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+ 10618 2479 7307 2171 4244 4416 3625 2913 2393 2679 1606 8831 3265 6162 13583 5383 4855 2030 1993 1926 4994 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O] 22301 73593 89027 404277 598041 109080 478569 532077 135549 115278 146582 535639 22340 115375 18982 23493 25085 126231 39005 17575 23509 93123 141911 32367 74495 19984 112092 95732 92265 99539 92969 96310 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+ 25971 8783 11113 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+ 34086 19187 42872 29171 41436 26444 27968 48878 52144 29606 33721 29250 29814 30635 39808 30903 20982 28528 29893 58565 35629 52634 42378 27864 28628 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+H)+ 1424 1114 2361 16004 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+ 13612 N-ACETYLGLYCINE (CAS# 543-24-8); (M+H)+ 5727 N-ACETYLGLYCINE (CAS# 543-24-8); (M+NA)+ 2133 23893 36796 N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+ 3833 6508 9971 3364 3392 19765 2410 7629 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+ 4289 2547 2668 2585 2685 2402 2994 4245 3349 2414 4472 1637 2903 2280 3180 1292 2669 4458 2886 3598 2226 3162 3248 2264 3938 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+ 1466 1725 1916 2128 1563 1458 2203 2267 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+ 10618 2479 7307 2171 4244 4416 3625 22820 13517 2679 9695 8831 1124 3265 6162 13583 5383 4855 2030 1993 1926 4994 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+H)+[-H2O] 5514 40392 15083 21507 27686 4810 8672 19517 9098 27998 47948 8496 8950 15344 5600 36225 37806 19932 13459 13065 17343 11604 16257 25871 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+ 6833 14038 25916 29664 60617 20531 25370 21066 7302 19127 32141 26254 62755 28249 25063 22975 18409 NAPROXEN (CAS# 22204-53-1); (M+H)+ 1600 21459 NICOTINAMIDE (CAS# 98-92-0); (M+H)+ 61748 49804 48842 22662 37371 82271 35080 112120 59071 99834 107082 94088 125962 83885 36840 43114 40002 37683 112323 74840 37077 48110 NONANOATE (CAS# 112-05-0); (M+NA)+ 2585 2881 1716 1991 3333 3349 2343 2973 2991 2354 3814 4161 3001 3726 6723 NORADRENALINE (CAS# 51-41-2); (M+H)+ 1801 1255 2590 3171 3221 1481 3694 2697 1213 7054 3930 4756 3288 3188 4016 NORLEUCINE (CAS# 327-57-1); (M+H)+ 19800000 12800000 17300000 19700000 20200000 28900000 20900000 19400000 26600000 15700000 22800000 23100000 31400000 35500000 31300000 30400000 17000000 32100000 14100000 17000000 20800000 29800000 32300000 35400000 24600000 12500000 26300000 28800000 32500000 28100000 33700000 27300000 NORMETANEPHRINE (CAS# 97-31-4); (M+H)+[-H2O] 344321 442236 384532 431666 353165 432428 309743 477527 400319 443632 490689 545522 342965 503602 422809 433321 526050 371447 37774 505340 399490 385300 230132 284330 472831 376471 401599 274777 460594 103278 362386 508628 NORVALINE (CAS# 6600-40-4); (M+H)+ 5354161 6246067 4095027 4822562 4977866 5522263 5242189 4848533 4787434 3872102 6506443 6618337 5851594 6579894 5250901 5480026 5137979 5352374 4261093 4473356 6093030 5661191 5710564 6461679 4231730 2697742 4452236 4856102 5870226 5444821 6001961 4629534 NORVALINE (CAS# 6600-40-4); M+[-CO2H] 3060807 3858928 2281285 2698309 2554669 2845570 2962858 2698438 2623237 2056069 3708919 3554038 3176625 3601677 3022668 2900217 2980256 2987601 2248344 2477835 3414915 3033745 3062060 3449651 2451699 1971584 2425259 2777598 3233213 2805430 3283921 2482823 O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M+H)+ 68573 OCTANOYLCARNITINE (*) (CAS# 38263-56-8); (M+H)+ 4074 13183 11688 23219 42174 48193 34711 35858 26427 54833 44950 39656 39730 34882 82059 49811 52478 26869 51548 41914 35832 16882 41491 74639 15545 124295 16909 9279 34620 28852 OCTENOYLCARNITINE (*) (CAS# 000-00-0); M+ 2047 13642 21061 28551 16950 78577 44747 27904 38251 38757 78663 56938 58045 29500 74015 50199 34003 90609 13335 36959 43470 6053 14791 7040 7756 32273 13336 2346 19867 53150 OLEIC ACID (CAS# 112-80-1); (M+H)+ 3609 2391 2149 2460 1629 1662 2178 3335 4201 1914 2222 2848 2206 1949 2124 OLEIC ACID (CAS# 112-80-1); (M+NA)+ 30884 19830 17654 24579 15010 22211 21509 22182 17850 19845 21427 20887 21420 12576 13177 15671 21583 20522 12258 17183 21777 17945 3119 12280 34121 15878 17092 17170 19516 15597 18962 20637 OLEOYLCARNITINE (*) (CAS# 13962-05-5); (M+H)+ 15244 24269 10683 42389 49139 56308 35024 33912 71816 44121 92092 180875 56517 64923 47169 57928 58885 104410 34520 106577 67809 58294 46172 60131 61838 21456 96784 32197 47424 2078 46311 52700 OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M+H)+[-H2O] 8550 OMEPRAZOLE (CAS# 73590-58-6); (M+H)+ 569746 6572 OMEPRAZOLE SULFONE (CAS# 88546-55-8); (M+H)+ 1147045 153915 OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+ 6351 2185 1185 8425 4907 2676 8756 1579 7938 3867 2480 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (2M+H)+ 122184 566041 71169 2337 534775 285095 28479 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M+H)+ 100250 479049 844181 383690 107758 751260 21081 660023 253682 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M+NA)+ 239012 1421673 1919 3236990 840081 247334 2706888 46889 2155025 3510 748873 PALATINOSE (CAS# 343336-76-5); (M+NA)+ 2545 2230 3855 2658 2430 1418 2035 2781 3557 5632 10154 2528 9199 1859 6452 5118 2075 7555 3535 1354 2305 4450 3184 4828 9540 4764 4240 2981 PALMITOLEYLCARNITINE (*) (CAS# 000-00-0); M+ 2764 5029 5773 10217 5244 6085 10179 6839 17273 27642 8557 6018 6644 12317 18361 24418 6740 11837 6844 7298 6096 10300 13203 4464 20205 3345 5456 5823 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+ 12308 26234 11317 30883 38370 40442 32548 22334 35628 31329 86378 92470 38921 41706 35459 50848 40341 67165 20779 57733 51847 29207 50475 56895 44819 14191 36034 28920 21318 3336 30148 36788 PANTOTHENATE (CAS# 79-83-4); (M+H)+ 15849 41300 42683 28063 35491 32417 45716 27748 26413 27534 24922 26591 30522 35533 37775 32724 39500 19750 17097 72074 63999 25995 86380 76690 58494 PANTOTHENATE (CAS# 79-83-4); (M+NA)+ 37560 12834 34117 37592 28331 31824 27255 15347 39486 20491 25312 22365 24524 20781 23610 24662 29247 34284 25017 35002 18559 14786 24372 14393 63944 51250 21981 25027 78114 62217 48519 33022 PARAXANTHINE (CAS# 611-59-6); (M+H)+ 115184 22107 166109 158918 432547 298396 105269 87563 288904 56006 122588 18797 89698 90120 168882 36812 54683 100013 243246 3934172 2851620 51397 114765 501708 92694 66262 PARAXANTHINE (CAS# 611-59-6); (M+NA)+ 69141 13672 112946 85825 247992 172667 34215 19891 40475 34133 190518 75395 21409 19783 46359 74752 73225 95268 30515 30478 70521 145979 1270437 27674 1082725 33808 82527 77905 216002 68117 28171 PHENYLALANINE (CAS# 63-91-2); (M+H)+ 344321 57228 55746 431666 353165 339397 17093 52999 443632 65051 148427 33248 35704 26357 39918 46527 371447 37774 52762 399490 41507 87378 318290 22752 376471 401599 301311 27914 103278 48800 46232 PHENYLHYDRAZINE (CAS# 100-63-0); (M+H)+ 2456 1360 11248 1682 2383 1571 2690 8736 5703 6314 4007 3558 PIPECOLATE (CAS# 535-75-1); (M+H)+ 450939 414230 769425 494456 342814 383063 562171 552665 607256 690297 715581 684714 748245 942141 982167 573614 589014 1079125 642393 607559 662867 645822 PIPECOLATE (CAS# 535-75-1); (M+NA)+ 1843 1660 2415 1294 4544 6519 1328 3853 1959 2509 1355 7324 4316 1380 3291 2117 1932 2053 1853 2453 4300 1730 PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+H)+ 192502 73336 186935 170793 173050 188597 135831 162464 144021 67907 138869 212685 PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+NA)+ 2814 1301 2575 2013 3059 1716 1566 1230 PROLINE (CAS# 147-85-3); (M+H)+ 1220636 1590612 1833721 1838686 830981 1755324 2392335 1125240 1435336 1653749 2048329 2005878 1225044 1561035 2163723 1647525 1328680 2551901 1896079 2118350 1605734 1374509 2527463 2877273 1385526 1006446 1718643 1832097 1501311 1602366 1649769 1540783 PROLINE (CAS# 147-85-3); (M+NA)+ 31459 31609 51327 37500 43155 43591 46380 55893 39589 69312 48339 27155 35252 45346 31922 27888 51671 73020 48428 48018 48119 56319 52356 46282 102912 54893 187791 86737 105409 42402 34088 PROPIONYLCARNITINE (*) (CAS# 17298-37-2); (M+H)+ 12946 1860 38388 35031 83462 40001 64790 66245 80438 79240 88222 143529 73043 194141 125771 127899 62054 42548 54784 31065 84214 48270 31797 26040 63970 71388 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+H)+ 4916 4532 2962 4325 3208 2863 3770 7386 6331 8551 4826 6964 PURINE (CAS# 120-73-0); (M+H)+ 161815 52945 25984 138071 33849 38407 14086 108393 6057 47997 11017 32477 36056 32400 7060 46294 150630 25741 135150 3328 102051 113380 17291 PURINE (CAS# 120-73-0); (M+NA)+ 5312 6304 8681 11211 PYRIDOXAL (CAS# 66-72-8); (M+H)+[-H2O] 3545 7775 2436 2694 1412 QUINOLIN-2-OL (CAS# 59-31-4); (M+H)+ 3371 4217 2311 1641 2673 1675 3150 1403 2550 3729 1838 1966 2837 2450 2308 1771 1532 2525 1212 3919 6593 3789 1705 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+ 3577 9444 7555 5066 5871 3113 2140 4119 2807 5342 9571 8304 3621 4250 5737 3783 3950 4382 4567 4035 6581 4632 4159 2369 3621 18961 3552 3422 10909 30486 RAFFINOSE (CAS# 512-69-6); (M+NA)+ 2388 2343 3222 2471 1164 6227 2102 8482 1080 6236 10253 8310 1802 13572 1498 1430 6486 3037 4693 11749 1667 2979 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+ 6509 7295 8807 7155 9366 5673 5187 12975 5178 9529 10330 4875 10508 3488 4659 5305 7630 7333 4971 4893 6766 4571 6337 5247 9744 8730 7733 6552 3933 12941 6486 SALICYLURIC ACID (CAS# 487-54-7); (M+NA)+ 1127 7368 SARCOSINE (CAS# 107-97-1); (M+H)+ 3484 4157 8101 4046 21280 8610 8752 20400 7913 8710 9271 13439 14309 10506 10102 9668 33669 17225 21041 21238 SERINE (CAS# 56-45-1); (M+H)+ 8405 4942 6864 7649 9909 9605 9761 8224 8245 7527 9249 11071 8442 7257 6402 9841 1759 7080 9359 5535 9676 6414 4743 6404 6593 6367 5803 SEROTONIN (CAS# 50-67-9); (M+H)+ 286354 588348 285702 847844 270132 153884 130658 363502 580650 681443 550324 117259 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+ 3134698 951013 725681 501333 2037607 1885544 2077459 2344261 1750881 1689917 2128350 1691321 75077 1516399 949136 463964 229906 154447 128879 132319 119592 286768 2692678 2291296 487264 866977 1473064 2524766 2299830 254740 1650189 1567491 SPERMIDINE (CAS# 124-20-9); (M+H)+ 26668 11484 22147 11857 33789 19900 17350 27090 56868 14028 40281 41717 20753 28487 33194 27813 20726 35787 39826 16588 35758 27631 20560 21415 27594 78140 46148 68456 12130 23693 64401 25660 SPERMINE (CAS# 71-44-3); (M+H)+ 6881 2630 5790 1406 5321 3635 4860 14407 3369 11365 9210 3723 6671 7326 5438 3891 9264 3932 2517 1666 3997 3564 5468 4037 8389 10320 18082 3009 7251 12770 4777 SPHINGANINE (CAS# 764-22-7); (M+H)+ 5362 6650 7589 3882 1304 2468 3896 3366 8362 12410 8940 3279 8320 9113 6316 15579 5203 4095 3457 1133 5192 4505 2451 6515 5529 2272 3909 2518 4019 SPHINGANINE (CAS# 764-22-7); (M+NA)+ 3344 4007 6507 3097 3585 1400 1973 2559 2308 6432 9506 7785 2698 6492 7421 5725 13354 4965 2746 4463 2480 4906 3622 SPHINGOSINE (CAS# 123-78-4); (M+H)+ 11499 14288 17761 8188 9469 5152 4855 7907 7890 14683 24167 20623 7261 7696 20563 21781 15756 36499 2792 11689 11202 8473 6526 12986 10611 6591 11758 16496 5541 9166 8820 10968 SPHINGOSINE (CAS# 123-78-4); (M+H)+[-H2O] 3154 4022 5511 2819 2320 1686 1722 4916 7605 4950 2418 1688 5728 7308 4343 10030 4317 3205 2676 1831 3676 2980 1718 4501 3321 2151 2785 SPHINGOSINE (CAS# 123-78-4); (M+NA)+ 13938 19202 9696 7330 7104 16624 25654 20809 7839 21726 24796 18279 38563 14458 11171 14764 15720 5274 10646 9213 12212 STEAROYLCARNITINE (*) (CAS# 1976-27-8); (M+H)+ 11144 13346 12982 17308 21538 16937 14387 12332 18685 16438 28325 24718 20253 20539 19113 19806 11317 18202 12254 32098 24145 15784 24605 30132 20369 11899 19297 18619 24023 7555 14886 17644 SUBERIC ACID (CAS# 505-48-6); (M+NA)+ 4962 5029 4624 5100 6799 6271 2790 4090 1761 2933 4827 4349 12300 3378 3820 5396 4307 5038 4595 1155 9162 1763 5084 4732 SUCROSE (CAS# 57-50-1); (M+NA)+ 2545 2230 3855 2658 2430 1418 2035 2781 3557 5632 10154 2528 7863 1159 6452 5118 2075 7555 3535 1354 2305 4450 3184 3061 9540 4764 3692 2101 TAURINE (CAS# 107-35-7); (M+NA)+ 1457 1266 1408 1531 1042 1673 1154 2101 1790 1196 TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+NA)+ 2260 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+ 6111 1245 2602 3178 1590 2161 TERBINAFINE (CAS# 91161-71-6); (M+H)+ 86914 47536 TETRADECADIENOYLCARNITINE (*) (CAS# 000-00-0); M+ 1983 2563 6463 11360 11491 5717 6683 4256 7826 10271 9308 9506 6751 18258 14140 18006 4249 8390 9919 8186 1462 6237 9376 13459 2101 4094 3949 TETRADECENOYLCARNITINE (*) (CAS# 000-00-0); M+ 3352 3979 10422 21233 13670 11322 12318 7845 17870 24810 14556 12884 10919 25842 29508 38988 5576 16370 16836 15992 2999 12798 19822 3811 37874 3971 3930 8067 7332 THEOBROMINE (CAS# 83-67-0); (M+H)+ 1367382 445636 871532 569871 6136618 2903354 115581 136674 170772 444576 1551100 314115 25020 29961 19346 67333 112019 193653 446220 109504 313486 34367 76018 458110 436872 1786186 445911 341928 136999 247187 THEOBROMINE (CAS# 83-67-0); (M+NA)+ 81614 8008 110245 24322 93331 55952 30283 7008 7295 34869 37370 35295 80858 23774 30856 24491 26346 7315 25469 46136 32652 81200 6701 35499 19843 64622 42093 65372 11724 THEOPHYLLINE (CAS# 58-55-9); (M+H)+ 115184 72649 166109 158918 432547 298349 105269 87563 293184 156970 122588 121303 89698 216604 168882 179292 281664 507876 243246 3934172 2851620 51397 114765 501708 93872 66262 THEOPHYLLINE (CAS# 58-55-9); (M+NA)+ 72046 13672 112946 85825 247992 172691 34215 19891 42470 34133 191799 35644 12240 23714 25336 73260 64878 108414 28162 37118 64558 145788 1270437 1082725 33808 84127 77905 77086 14032 74828 THREONINE (CAS# 72-19-5); (M+H)+[-H2O] 41515 34322 40567 48195 45428 44464 41122 40781 37043 37992 43474 31259 39741 32769 36222 44953 47446 30368 38139 THROMBOXANE B2 (CAS# 54397-85-2); (M+H)+[-H2O] 4916 4532 2962 4325 3208 2863 3770 3697 6331 8551 4826 6964 THYROXINE (CAS# 51-48-9); (M+H)+ 8297 8789 9496 6308 9640 8379 8137 10371 9694 8251 7571 9854 9653 11143 9638 6907 9659 3884 7672 8337 12393 3563 5490 8642 9302 15441 14506 6937 5799 8264 7016 TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M+H)+ 2481 8651 563175 5693 25226 614648 41519 513821 614024 40428 36131 5370 495978 497048 37614 6376 577547 TRYPTOPHAN (CAS# 73-22-3); (M+H)+ 9824902 4956596 7159216 9329570 9726383 10700000 9198470 7560048 10300000 8997582 8926864 9896400 10100000 11800000 10800000 8421013 7230176 10100000 5044539 8173920 7279755 8834693 7695656 8249054 8656428 6347698 5952472 9330969 10200000 8174558 9448497 7527533 TRYPTOPHAN (CAS# 73-22-3); (M+NA)+ 640555 300202 456915 459102 754182 693776 528210 457351 600375 539720 568521 592816 589244 667425 619499 504401 431485 599703 300097 493165 420141 493883 465854 521624 501222 376045 363326 590392 595575 476660 520047 406059 TYROSINE (CAS# 60-18-4); (M+H)+ 8113949 6530359 7394994 7529252 6924026 6871724 7969552 7576400 5699149 8929320 4045443 5457904 7334578 5319463 7415750 8068919 5482680 6814660 6256778 6470382 5732450 8858012 5867571 TYROSINE (CAS# 60-18-4); (M+NA)+ 30509 38000 15526 26130 31247 41568 25759 28683 28156 23274 17287 22345 29781 28934 24301 30569 31023 30455 30258 36293 24549 UNK_1001.491@24.76186 7821 7457 5252 7064 8090 8144 7462 6203 10733 11597 6326 7457 9650 10643 5504 6298 6965 5469 5893 7434 7269 8071 2105 8706 10099 8236 6316 8734 7657 10205 10653 UNK_101.0839@0.9893848 39948 33001 57749 44685 25515 33805 58316 1744 49958 55182 48578 4139 72928 63530 59486 61083 2114 57176 76736 81570 16766 57361 43664 45409 54972 68659 99590 92454 48858 54226 56846 UNK_1012.6107@22.256468 69759 32577 53457 27963 30348 31226 28788 49692 87997 37846 UNK_1018.6779@23.333677 7640 8311 9862 UNK_102.0137@2.648566 1506 1355 1340 1070 1335 UNK_1028.6124@22.226768 36301 181715 113568 127748 249687 167054 211870 109155 321981 380849 583368 493666 177378 200146 195142 280417 295984 455191 81263 380507 196045 112918 553981 460393 334968 37482 175621 427343 106907 59588 179470 237147 UNK_1028.6157@22.153389 37069 180580 113557 3276 5372 3241 4708 109195 322039 381116 15029 12668 177406 4644 195335 6102 7645 11454 81263 8140 4304 112806 16190 11446 6943 37486 175631 10724 106949 60659 179247 5198 UNK_1029.6799@0.51287824 14068 8811 13895 12527 13093 15627 13627 11517 13755 13560 14706 12778 13994 13527 14661 13294 13139 15421 12890 13568 11221 11535 12891 12357 12990 13273 15214 15118 14691 13664 13875 13966 UNK_103.0458@0.9847277 192697 120216 220640 244620 222991 211864 227953 199491 204890 190504 189879 208154 270683 153973 230813 141948 212433 168119 197750 204074 221662 151512 168933 168719 171541 198128 152910 UNK_103.0936@0.6360003 3153 7396 9587 7850 5162 2215 16437 3609 2613 11194 3854 5474 16723 4331 3045 UNK_103.0998@22.266361 29377 116799 78919 85529 141842 83124 111837 67803 158198 173054 241644 207598 45357 127796 92246 141350 139553 193329 54430 192924 100006 73526 225229 201878 160397 40959 120298 184804 66575 46031 115196 133004 UNK_1032.6097@22.22919 7297 5231 9135 6015 8866 5058 11143 11874 16303 7043 8159 10282 4194 12180 14396 9394 7059 14797 4648 8948 UNK_1034.6902@23.001875 9713 10613 1109 3221 4223 5031 3160 3618 3887 UNK_104.0263@4.86961 8953 4520 31794 7319 6193 10132 28640 35477 32994 2960 11759 9452 3389 11324 12085 11814 19783 11444 303832 8869 7520 14991 15783 21828 30537 22592 18161 20112 26646 UNK_104.0588@16.506172 3170 14904 31295 22526 10709 12697 8957 10752 18481 25749 8586 22857 27611 4965 26345 28124 22791 13852 26145 5727 15740 10900 28941 28092 7073 24871 6951 17081 8324 UNK_1042.6324@22.628647 6359 11821 19725 9925 9545 5559 5814 8417 14603 24133 12346 6896 5781 7618 8900 5272 11849 1852 16489 7865 2995 17178 14097 13278 2372 5484 25094 9699 5824 6177 7247 UNK_1045.6556@0.51441485 17032 13741 22048 23058 21983 23484 23578 16987 24628 27393 23675 23876 24843 23942 36008 24090 21130 23579 20558 24487 18959 18255 22749 24287 22196 23166 24468 24405 16589 23310 19167 23445 UNK_105.9434@0.5628001 36636 63486 36042 35165 34921 40234 37618 37979 35928 38126 37811 32696 46654 33952 43172 34473 42241 39184 42935 28237 30696 33997 33179 36290 UNK_1050.5931@22.226355 36168 139381 91562 98683 174170 124528 153530 90496 217708 243880 322449 293918 129015 147231 144451 193178 201540 279029 65307 240571 146970 91354 304634 273306 217201 33210 131280 256520 87310 54762 129876 168231 UNK_1052.6104@22.09672 9077 7059 6070 7611 14803 8511 16540 8786 17381 21465 30253 24176 8779 10885 10360 13526 13934 19727 5139 19125 8024 6691 30014 27728 15560 9276 11410 23954 5129 4118 9193 11983 UNK_1054.619@22.238949 5636 32544 14734 7103 32538 50034 32996 39964 38766 58413 45602 30513 29418 45455 50699 45229 10191 25730 16702 59490 56904 40668 121369 208962 41093 34021 36123 34911 UNK_1054.6348@22.337212 17667 10119 8173 10364 14374 17795 29091 21807 8122 11289 7774 21164 15287 32613 30489 14279 8324 26599 11015 UNK_1056.627@22.25134 13751 1693 22713 35091 24594 16838 30035 21165 41008 24496 25053 15651 25747 26216 20547 30700 11837 21888 17934 15179 29430 31927 21696 145120 226360 29302 45113 29580 24693 UNK_106.0105@2.522591 27702 13828 28518 39686 31388 30651 27173 26364 30802 26890 28482 30091 25061 19917 29742 16808 23181 26161 29932 21531 24240 26325 18189 29034 26859 28103 25055 28764 22266 UNK_1062.7087@23.32151 3483 3572 5704 5623 5962 4567 6881 5239 11612 6083 9275 9843 14290 6346 4416 7696 2680 6332 6699 2908 6062 3954 4473 3883 4903 5107 3752 7741 4567 UNK_1066.5706@22.227238 32591 21747 25268 41575 31548 31619 23524 45281 48987 57794 54550 30473 33148 34574 41809 43520 51015 19507 44497 32091 23208 58397 52320 43552 11208 36974 50296 22985 15699 28833 35678 UNK_107.0379@6.5234046 171000 UNK_1072.5813@22.229551 4476 9628 7945 9484 13702 9390 13493 8062 14231 15379 21378 18602 9742 11345 12588 16588 13793 20629 6511 18648 11093 7279 18322 18620 12420 2796 6889 10560 12134 UNK_1074.5911@22.088915 3769 5420 4819 7726 5133 12773 5259 12319 12769 18753 16711 3592 8982 7687 7543 9915 12107 4518 14925 6281 5371 20191 19531 9417 1927 15859 5302 2146 5264 6001 UNK_1076.6023@22.328636 2945 5241 9562 4590 6368 3853 11487 13662 22242 17048 2070 6978 7591 25883 12942 2475 12600 2353 27276 22233 10464 2196 30066 19338 11275 7050 UNK_1076.6025@22.2537 8814 23481 21202 15665 24022 29120 14960 31116 31860 54870 42421 4604 28626 23831 10821 29710 26299 25159 20637 49249 48704 36402 10121 11710 80224 18397 4122 20556 26988 UNK_1076.6104@22.058578 8642 20935 25979 27345 56450 23430 110689 46956 68038 87593 113989 90843 25808 54318 38636 52974 41965 61518 31255 92867 30376 34296 109652 141288 45314 4863 40793 96187 29211 22138 26265 37545 UNK_1078.6205@22.254484 8685 17574 14931 10881 16146 19136 15121 9858 24856 26700 46665 36869 9603 15224 14415 20024 23261 40789 21018 16194 11153 41184 39832 26938 18162 51516 9858 6353 14176 18404 UNK_1078.7168@22.995014 6294 6248 8867 7593 13163 11615 12413 7409 12064 6745 10016 5505 7549 5013 7005 UNK_108.0937@8.712243 8941 5044 5373 5539 6029 28769 5937 2081 22224 36502 19364 12068 13019 12172 49310 33947 10018 11935 12252 16185 16259 15588 14284 17350 UNK_1080.6407@22.355116 12091 20297 11991 30127 16632 32593 18975 37523 43532 74361 58173 9784 20129 18796 21764 17454 44085 5369 37778 11981 11183 133196 138409 43283 2765 26935 85822 21092 7163 20354 23996 UNK_1084.6746@22.624678 38094 83154 157891 69793 135040 84306 63221 42732 135555 148820 219560 155891 64434 80383 69204 87818 33966 70217 23414 172069 88788 43307 139054 89223 140791 21415 51978 256184 116343 63255 61502 88397 UNK_109.0019@0.5044391 2159107 1705299 2071420 1934264 2055622 2052799 2064924 2112014 1948830 1761838 1931048 1841214 1986157 2025743 1435476 2003489 2003659 2119352 1999611 1986411 1941747 1941581 1858575 1873352 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UNK_965.647@26.958649 34584 53754 102574 86175 164110 105709 102413 85557 84399 61528 67610 94221 77853 60047 91145 88282 33864 61118 15171 119443 157237 79967 78164 87785 81598 51469 50939 81445 85913 98109 52853 56150 UNK_967.5483@24.831821 116854 113565 96013 107430 99805 122763 104935 93283 93643 82353 73516 84361 140505 120494 113825 119425 123993 79511 90585 89848 122843 94793 90469 87498 88857 122388 109347 82006 71831 81172 120744 84641 UNK_967.6663@28.081923 67423 79230 132392 109118 224733 154736 102534 85027 94203 102459 107403 115309 90085 50769 95579 133656 51309 78920 195363 209491 90350 113977 150484 209642 51796 88894 88223 109137 95545 73276 138937 UNK_968.4605@23.53499 10502 14644 14039 12517 16660 13345 5705 4296 14304 13307 26123 22625 10810 8988 11529 14229 7010 12561 6886 24446 17529 7110 22414 20907 17825 4739 7875 14850 12545 7778 6758 11023 UNK_968.5285@24.543732 115577 105232 91785 110026 94990 98961 105600 105189 101918 89070 66563 67443 96632 108798 87065 89317 100111 85483 86748 70561 83192 113694 68091 70202 72179 98935 75089 71615 78471 100060 90453 82204 UNK_968.569@22.249819 26313 27534 48231 26467 28891 26315 36546 21944 27147 17627 25598 31863 23371 29008 14282 21527 23493 17853 23926 19749 26033 18924 162384 247475 38887 51248 35670 26985 UNK_968.6156@25.51043 56018 55483 90997 91236 93428 64684 61027 56175 88138 105755 109792 135592 80875 68269 82877 91114 69804 84493 41945 145431 126538 51655 85189 77064 76403 33743 47656 62756 77945 74646 38662 58071 UNK_969.561@25.157124 106979 192915 223091 136879 188173 175252 97793 58160 192078 163488 234593 209466 118332 100173 122502 157621 147308 216007 49959 121283 168457 123293 142213 124936 236297 100801 102892 217215 116416 134047 145386 UNK_970.631@26.225937 136550 116642 145950 46640 60354 62775 UNK_970.6328@26.464132 23424 29627 48402 57795 41613 38423 23537 47414 42669 53196 43780 44981 33714 27424 42417 59704 65469 31652 40220 45089 61012 20917 25611 32169 33852 30962 UNK_970.633@26.221233 68789 100217 100823 136679 104001 66775 67288 60812 99034 110960 118336 146712 83765 65353 115485 139695 80907 88987 46394 120129 154098 59499 106925 84899 102241 41536 52452 54027 67062 69257 57750 97901 UNK_972.6518@27.43218 11527 15711 24409 14041 24811 17940 9883 8090 18378 16534 17491 15501 13043 11287 9208 14720 12586 8242 10244 42901 8075 20453 13203 24404 6088 1157 4956 10037 4679 12600 UNK_973.1456@0.7837076 50893 48087 53784 57686 58134 58543 58543 57062 56762 58203 56705 57211 59162 55843 56403 59984 64888 57333 61347 58589 59549 59636 59680 60708 61394 60064 56399 57055 57231 56178 55775 58583 UNK_973.4659@24.163244 16678 12988 10142 13951 18082 18396 18565 14143 19638 17299 11007 13093 20665 19473 12484 14979 14762 14681 13005 15685 16189 15068 13802 8766 15684 18218 17535 14960 21588 19088 17237 18454 UNK_975.1097@18.535578 1759 1899 1501 2109 1872 1955 UNK_975.4751@23.986563 33866 42719 38489 31008 37368 42774 28052 43149 35423 9487 34012 36558 30845 47834 41199 40585 40238 40351 18721 28353 4278 41424 39258 36845 34162 40377 35446 46194 38636 30116 48774 33327 UNK_975.6693@22.895176 14926 5264 8679 12334 6201 7732 7541 2588 10661 5801 13450 16715 11069 7043 9878 11593 12506 15287 3080 8606 8953 7003 5386 9635 8738 22020 5077 17778 13245 4034 8160 UNK_977.4911@24.328852 103493 97906 100599 91917 92051 102926 106991 127494 86884 80503 48626 59397 99198 114560 105198 101802 105459 82121 131092 66166 86107 116845 61302 62982 70514 112119 84220 90943 78910 107748 99285 91264 UNK_977.4969@24.83238 21747 20254 11487 15360 13720 16548 16013 15515 10158 10804 7596 7515 21177 18393 12968 16040 16973 15239 15269 8548 17441 13744 8629 11541 9771 20317 13396 11276 10879 7871 16350 10406 UNK_977.5638@25.533512 38087 39841 39120 36117 36186 41748 28883 38271 43587 37821 38172 38989 34228 36177 37944 36406 35275 37737 28059 31646 38155 28010 36846 37626 25745 30649 29975 33363 30826 19802 UNK_979.4114@9.99917 1736 3005 8861 1106 1320 2355 UNK_979.5052@24.697096 139847 135811 131910 137916 128778 136423 117282 126287 122237 124136 53212 67251 117258 115472 138721 128624 146641 75214 77794 108532 122882 117763 74339 87220 54245 120608 126512 106452 121152 117826 129025 122479 UNK_979.5129@25.154633 22549 30993 29353 19880 26300 23638 10195 11250 25468 20674 30279 27488 15958 18150 14361 21355 24440 29394 6569 12075 21360 18138 17269 14999 29533 15301 10643 28937 14385 8996 22235 17430 UNK_979.5817@26.261713 79631 73278 86151 75454 89624 36187 45932 41855 84119 78070 74986 63103 75969 68244 65918 61512 70653 71209 43105 72625 76840 28596 63888 50612 43566 43459 29366 58051 40187 47674 UNK_979.5836@26.474398 37884 36815 32224 28087 32529 60715 61173 27251 UNK_979.5837@26.26773 79631 70716 86151 74082 81283 84119 76595 63191 62696 69532 65018 63584 64032 71209 42441 68567 67405 56573 50612 43566 51789 58051 40187 54184 UNK_979.5842@26.48291 27535 71293 UNK_98.0189@1.9095742 53856 18941 6112 24287 32016 37968 34269 38662 34985 32827 32768 24836 43633 42719 32643 30646 30587 34413 28498 38190 33755 47760 38440 45001 48800 70740 48236 37771 17671 15516 31973 42132 UNK_980.1721@0.68665874 81888 39883 88850 86400 91955 96575 111358 94004 94084 99346 93892 89899 108579 104620 91687 115454 88532 87281 76161 94020 90327 122158 81526 93922 130268 87147 91513 85474 127379 85064 91654 92011 UNK_981.4887@24.03353 27850 54749 55014 26492 46574 31935 24995 25613 39163 39348 41561 26307 30558 35235 51197 36350 54030 24018 43851 31077 26582 43678 41319 34305 24014 48841 50709 51769 25656 28981 31205 UNK_981.596@27.43079 20626 27936 33690 25684 37324 22739 18837 13794 23561 23490 24377 22524 21738 16663 16737 27126 16598 18087 1655 16971 41906 14851 24360 14261 29467 9938 4709 6721 9194 9445 10518 13007 UNK_982.5105@24.534073 92648 98242 56629 80742 80507 76980 75497 69008 80988 76947 63438 43760 62981 80698 78433 66897 90341 77080 27302 58474 56414 79312 36627 39464 39881 35455 70705 28304 65147 69085 UNK_982.6728@19.847178 26336 7231 25903 27090 25895 26045 27640 24516 26108 26296 27055 29128 24784 27460 24342 23317 15499 26223 13135 25710 25185 25056 21684 22812 22980 15569 28055 29000 28413 27953 26544 23412 UNK_983.5037@24.330387 93591 86873 58287 79025 72724 86866 104151 158858 74684 77312 35233 44023 83809 97554 93791 84023 90723 55416 151318 42773 67185 110074 45438 46790 47023 124509 94051 46052 114124 121502 87230 113340 UNK_984.5268@24.964643 50398 48749 35456 37882 40289 42193 46691 37706 39798 36055 34329 43369 38032 35241 39970 36410 66438 30155 29607 39030 32827 32591 36597 35347 32227 32183 30782 UNK_985.5192@24.686453 181382 147019 60255 185520 172323 179784 164673 230911 154960 155776 39487 48343 197385 181118 202424 150570 179191 45880 154285 134634 179994 160300 41879 95138 40811 160813 182118 39761 124552 168504 209695 154364 UNK_985.521@24.70728 243725 221544 136394 172681 242299 241889 140514 168257 180134 226610 68659 83180 167691 190038 170622 191008 234796 118460 110550 199051 161259 218918 105430 103185 107376 186746 168965 78085 173050 213408 185733 186650 UNK_986.1802@0.68110025 45698 47209 44083 47883 51207 43718 45201 43302 43083 41126 45896 43467 51174 39484 30668 28976 43428 31143 49096 30716 34514 43248 46271 28179 31946 52087 52337 46462 54880 46947 45187 UNK_986.5234@14.1406765 23073 2104 7034 4665 8911 1796 2132 4480 3117 1481 3592 2730 4495 2661 2911 1298 5293 4451 2511 1645 16851 25573 2862 10194 3997 4447 UNK_986.5645@22.241873 2650 10549 6328 7429 9564 7269 8372 5152 12012 15061 27713 17522 9169 8081 8518 10012 11708 22873 14746 7379 4409 31723 25622 22019 2122 27158 7472 9155 10886 UNK_988.462@23.629374 25902 26827 32748 27717 29265 20993 17634 13929 29559 30041 32688 36255 20489 17317 24729 29159 22321 30141 15015 34595 33385 20231 29651 30847 26084 11051 25328 29413 29914 22710 17954 22034 UNK_99.0679@2.6986847 46867 276374 98593 97809 189551 77326 163691 679361 508455 149307 396506 1118519 441014 36383 5217942 3388805 749293 275246 130278 111377 UNK_99.1039@3.4215708 12622 23643 4475 105970 52973 12538 14116 19668 7829 29844 6968 8695 12988 19557 5674 4726 15545 6797 5144 9243 5758 9340 16984 22448 6051 26072 11427 12011 13598 UNK_990.4837@23.914711 58707 56804 66979 59207 56220 57042 60152 56730 63131 57603 54707 61034 60565 54222 58612 61921 56840 68182 43514 20196 66698 59665 57219 52425 55615 46074 53806 61903 53757 57585 48794 51799 UNK_990.6601@22.936571 19103 6537 12284 30879 6805 16814 6699 13113 12409 20121 3283 12906 17885 25845 5229 19422 22029 5968 UNK_990.6732@22.228003 24416 13259 14470 43776 21926 33477 10997 64736 93080 246913 162616 25569 30523 29647 55019 56326 143467 6337 95220 28530 12352 237972 154531 82831 2593 141248 10370 28462 41860 UNK_991.5436@24.760353 43294 38430 27294 38583 46248 44961 39703 30752 64894 69756 29824 46988 62255 68219 32279 42319 40678 29949 30474 45649 48196 43279 29289 21277 56510 55081 51128 43443 50685 48490 71326 65634 UNK_993.5536@24.98636 23964 34007 44085 28300 42367 43376 18458 18088 23703 34987 44196 25995 35688 20107 37742 40856 16764 25512 31623 32390 31744 15211 40482 34425 58001 17115 29862 50427 36813 27112 32396 27213 UNK_994.4828@23.631222 15848 17552 24492 18003 19029 12445 11826 9786 24276 21245 36045 36972 19226 13121 16878 21633 16919 21913 6998 33808 27700 15348 25890 26328 24954 11080 20726 23504 21624 18280 12809 17778 UNK_994.5422@24.82942 35611 21339 19657 45670 17732 48216 47755 41686 19697 39721 32775 18252 40950 58852 27231 12111 20036 UNK_996.1429@0.6874392 28378 19273 29881 30887 31539 32352 40329 31790 34724 35306 34263 32796 37880 36727 34339 45874 33420 30495 28840 31693 33371 48805 30472 36481 54337 32640 33400 32717 49106 30955 33830 32705 UNK_996.4927@23.923262 58906 61391 56763 67011 61987 61473 63600 52611 67926 60698 43919 58482 65052 60109 64257 66326 51406 55930 35171 66520 68369 57001 46113 52379 53337 40823 55368 49980 58430 63431 48160 55074 UNK_996.6662@22.895247 23237 8958 16196 21603 13020 16828 12883 3780 23092 9540 26506 32893 21402 10769 19794 21970 24636 28791 6481 21470 18780 16263 8602 11010 23608 15771 41997 13066 39029 30286 14119 19208 URATE (CAS# 69-93-2); (M+H)+ 5193025 3529590 3213210 3527732 2775791 3057188 2695833 2707058 2087810 2524198 3637756 4058745 3106263 3329852 2870665 2805327 3068926 3080201 1998483 3023444 3160716 3126381 2017323 2133750 2203828 2450552 2683425 2926555 2802138 2338804 3339028 3321975 URIDINE (CAS# 58-96-8); (M+H)+ 23086 9102 22247 20605 32306 40748 25379 21365 8186 11544 27791 21977 22829 13654 18215 21354 23577 24797 18268 31021 18632 13212 11804 10828 14794 11256 22668 36715 27724 25007 24765 22686 URIDINE (CAS# 58-96-8); (M+NA)+ 8747 6783 10117 31845 11554 15732 9143 13806 19950 12510 5765 6089 21713 8404 5376 24764 25550 11389 UROCANATE (CAS# 104-98-3); (M+H)+ 15472 20391 23228 31297 21978 13896 15950 11733 26415 8898 23297 7929 22881 15056 11097 10312 9140 14939 29058 5742 URSODIOL (CAS# 128-13-2); (M+NA)+ 19999 29995 2461 68487 28360 47976 21735 32624 42997 2670 34092 4049 27503 24402 69051 95943 31324 19903 27422 47702 3190 45860 20795 84118 58708 VALINE (CAS# 72-18-4); (M+H)+ 5354161 6246067 4095027 4822562 4977866 5522263 5242189 4848305 4787434 3873584 6506443 6618337 5851594 6592420 5247323 5480026 5137946 5352374 4255609 4329039 6092764 5661198 5710602 6461534 4231730 2697742 4447436 4856315 5873730 5445213 6001961 4629458 VALINE (CAS# 72-18-4); (M+NA)+ 10690 16538 11678 7608 11707 8641 4753 10777 14256 8678 8566 10959 6637 6893 20776 8411 10252 11714 6756 8943 12675 8848 10634 11819 11624 7496 7664 12777 10433 2977 XANTHINE (CAS# 69-89-6); (M+H)+ 14966 55511 51172 53560 32044 114001 62190 86158 40254 52222 50711 52370 1701 52134 XANTHOSINE (CAS# 146-80-5); (M+H)+ 1089 1881 2323 1113 1367 3616 1347 2449 1312 1602 1827 1265 1979 1419 1618 XANTHURENIC ACID (CAS# 59-00-7); (M+H)+ 4833 3620 5952 3620 4949 9189 7413 3722 1596 1292 2868 2179 4972 3143 ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+ 1336463 778973 1858906 1678909 1630622 1786019 1609960 1734358 1825761 1810453 1742676 1834706 1777399 1795056 1736855 1730372 1512408 1839652 1203661 1804476 1677848 1723035 1715118 1679078 1717308 1067115 1692047 1836891 1767266 2008896 1837170 1947775 metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type (-)-COTININE (CAS# 486-56-6); (M+H)+ 176.094 1.659 854019 (2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M+H)+ 125.023 1.007 339 (S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M+H)+ 198.0633 0.825 440473 1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+ 101.0468 0.979 5460234 1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+ 281.1126 2.998 27476 1-METHYLNICOTINAMIDE (CAS# ); M+ 137.0704 0.559 457 1-METHYLURIC ACID (CAS# 708-79-2); (M+H)+ 182.0439 2.203 69726 1-METHYLXANTHINE (CAS# 6136-37-4); (M+H)+ 166.0487 2.523 80220 1-METHYLXANTHINE (CAS# 6136-37-4); (M+NA)+ 166.0506 2.507 80220 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+ 356.2935 22.682 5283468 11-DEOXYCORTISOL (CAS# 152-58-9); (M+NA)+ 346.213 15.462 440707 16:0 LYSO PC (CAS# 17364-16-8); (M+H)+ 495.3336 22.227 460602 16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+ 495.334 22.227 460602 16:0-18:0 PC (CAS# 59403-51-9); (M+H)+ 761.5937 25.244 18631368 16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+ 761.6001 25.407 18631368 18:0 LYSO-PE (CAS# 69747-55-3); (2M+H)+ 481.3181 22.871 9547068 18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+ 481.3175 22.631 9547068 18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+ 481.3198 22.63 9547068 2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+ 267.0961 1.765 187790 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+NA)+ 164.0697 0.693 439268 2-HYDROXYBUTYRATE (CAS# ); (M+NA)+ 104.0472 1.529 11266 2-METHYLMALEATE (CAS# 498-23-7); (M+H)+ 130.0268 2.624 643798 2-OXOBUTANOATE (CAS# 600-18-0); (M+H)+ 102.0314 0.617 58 20:0 LYSO PC (CAS# 108341-80-6); (M+H)+ 551.3901 22.961 24779473 20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+ 551.3974 22.881 24779473 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+NA)+ 182.0576 3.856 9378 3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O] 103.0635 1.844 64956 3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+H)+[-H2O] 172.0359 1.063 439774 3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+NA)+ 172.0389 1.258 439774 3-HYDROXYANTHRANILATE (CAS# 548-93-6); (M+H)+ 153.0427 2.894 86 3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M+H)+[-H2O] 122.037 4.87 101 3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M+H)+ 152.0466 8.787 12122 3-METHOXY-4-HYDROXYMANDELATE (CAS# 55-10-7); (M+NA)+ 198.0516 1.829 736172 3-METHOXYTYROSINE (CAS# 4214-13-5); (M+H)+ 211.0841 1.99 9307 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+ 160.073 5.736 12292 3BETA-HYDROXYANDROST-5-EN-17-ONE (CAS# 53-43-0); (M+H)+ 288.2069 17.299 5881 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+ 145.073 1.843 18189 4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M+H)+ 231.0198 2.455 83939 4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M+NA)+ 231.0203 2.456 83939 4-HYDROXY-3-METHOXYPHENYLGLYCOL (CAS# 67423-45-4); (M+H)+[-H2O] 184.073 2.614 688030 4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M+H)+ 131.0595 0.696 440015 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)+ 130.0639 4.687 70 4-PYRIDOXATE (CAS# 82-82-6); (M+H)+ 183.052 1.896 6723 4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M+H)+ 173.0473 2.175 10243 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+ 297.0904 4.432 439176 5-AMINOLEVULINATE (CAS# 106-60-5); (M+H)+ 131.0595 0.696 137 5-AMINOLEVULINATE (CAS# 106-60-5); (M+NA)+ 131.0582 0.652 137 5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+ 117.079 0.783 138 5-HYDROXY OMEPRAZOLE (CAS# 92340-57-3); (M+H)+ 361.1105 12.245 119560 5-HYDROXY OMEPRAZOLE (CAS# 92340-57-3); (M+NA)+ 361.1104 12.252 119560 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+ 191.0586 4.291 1826 5-OXOPROLINE (CAS# 4042-36-8); (M+H)+ 129.0425 1.207 7405 5-VALEROLACTONE (CAS# 542-28-9); (M+H)+ 100.0526 2.121 10953 5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O] 386.3552 24.539 65728 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+ 160.073 5.736 385 ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+H)+ 151.0635 3.096 1983 ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+NA)+ 151.0635 3.038 1983 ACETOACETATE (CAS# 541-50-4); (M+H)+ 102.0315 2.621 96 ACETYLCHOLINE (CAS# 51-84-3); M+ 146.1169 3.818 187 ADENOSINE (CAS# 58-61-7); (M+H)+ 267.0961 1.765 60961 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+ 347.0609 0.936 6083 ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M+H)+[-H2O] 146.0203 0.898 51 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+ 278.2222 22.781 5280934 ALPHA-TOCOPHEROL (CAS# 59-02-9); (M+H)+ 430.3775 24.47 14985 AZELAIC ACID (CAS# 123-99-9); (M+NA)+ 188.1058 10.817 2266 BETA-ALANINE (CAS# 107-95-9); (M+H)+ 89.0474 0.663 239 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85-0); (M+NA)+ 240.1225 0.81 112072 BETA-MALTOSE (CAS# 69-79-4); (M+NA)+ 342.115 0.665 439186 BETAINE (CAS# 107-43-7); (M+H)+ 117.079 0.73 247 BETAINE (CAS# 107-43-7); (M+NA)+ 117.0784 0.553 247 BILIVERDIN (CAS# 114-25-0); (M+H)+ 582.2475 18.376 5280353 BILIVERDIN (CAS# 114-25-0); (M+NA)+ 582.2511 18.377 5280353 BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+H)+ 390.2795 23.066 8343 BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+ 390.2777 23.064 8343 BUTYRYLCARNITINE (*) (CAS# 25576-40-3); (M+H)+ 231.1468 2.845 213144 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+H)+ 643.5061 23.04 46891735 CAFFEINE (CAS# 58-08-2); (M+H)+ 194.0809 5.902 2519 CAFFEINE (CAS# 58-08-2); (M+NA)+ 194.0814 5.911 2519 CARNITINE (CAS# 541-15-1); (M+H)+ 161.1042 0.634 10917 CARNOSINE (CAS# 305-84-0); (M+H)+ 226.1081 0.637 439224 CARNOSINE (CAS# 305-84-0); (M+NA)+ 226.1083 0.632 439224 CELLOBIOSE (CAS# 528-50-7); (M+NA)+ 342.115 0.665 294 CHOLATE (CAS# 81-25-4); (M+NA)+ 408.2889 20.394 221493 CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O] 386.3552 24.539 5997 CHOLINE (CAS# 62-49-7); M+ 104.1072 0.614 305 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+ 183.0661 0.712 1014 CIS-VACCENIC ACID (CAS# 506-17-2); (M+H)+ 282.2559 22.896 5282761 CIS-VACCENIC ACID (CAS# 506-17-2); (M+K)+ 282.2576 22.696 5282761 CIS-ZEATIN (CAS# 1637-39-4); (M+H)+ 219.1126 3.815 688597 CITRATE (CAS# 77-92-9); (M+NA)+ 192.0272 1.044 311 CITRULLINE (CAS# 372-75-8); (M+H)+ 175.0948 0.638 9750 CITRULLINE (CAS# 372-75-8); (M+NA)+ 175.0955 0.638 9750 CORTICOSTERONE (CAS# 50-22-6); (M+NA)+ 346.213 15.45 5753 CORTISOL (CAS# 50-23-7); (M+H)+ 362.2094 13.884 5754 CORTISOL (CAS# 50-23-7); (M+NA)+ 362.2103 13.884 5754 CORTISONE (CAS# 53-06-5); (M+H)+ 360.1924 13.451 222786 CORTISONE (CAS# 53-06-5); (M+NA)+ 360.1952 13.438 222786 CREATININE (CAS# 60-27-5); (M+H)+ 113.058 0.618 588 CREATININE (CAS# 60-27-5); (M+NA)+ 113.058 0.662 588 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+NA)+ 114.0622 0.731 71309782 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (M+H)+ 114.0628 0.62 71309782 CYSTATHIONINE (CAS# 56-88-2); (M+H)+[-H2O] 222.0673 0.671 439258 CYSTINE (CAS# 56-89-3); (M+H)+ 240.0244 0.792 6857538 CYSTINE (CAS# 56-89-3); (M+NA)+ 240.0237 0.635 6857538 D-ORNITHINE (CAS# 348-66-3); (M+H)+ 132.09 0.525 6262 D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O] 180.0628 0.666 90008 DEBRISOQUIN (CAS# 581-88-4); (M+H)+ 175.1101 5.221 2966 DECANOATE (CAS# 334-48-5); (2M+NA)+ 172.1461 22.774 2969 DECANOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+ 315.2412 15.041 11953821 DECENOYLCARNITINE (*) (CAS# 98930-66-6); (M+H)+ 313.2252 13.712 57357170 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+ 392.2919 21.699 222528 DESMOSTEROL (CAS# 313-04-2); (M+H)+[-H2O] 384.3395 24.211 439577 DIPHENHYDRAMINE (CAS# 147-24-0); (M+H)+ 255.1626 10.809 3100 DODECENOYLCARNITINE (*) (CAS# 000-00-0); M+ 342.2617 16.449 53481671 DODECENOYLCARNITINE (*) II (CAS# 000-00-0); M+ 342.2617 16.523 53481671 EDTA (CAS# 60-00-4); (M+H)+ 292.0901 0.869 6049 EDTA (CAS# 60-00-4); (M+NA)+ 292.0905 1.265 6049 EICOSATRIENOYLCARNITINE (*) (CAS# 000-00-0); M+ 422.3249 21.039 87076458 ELAIDIC ACID (CAS# 112-79-8); (M+H)+ 282.2559 22.896 637517 ELAIDIC ACID (CAS# 112-79-8); (M+NA)+ 282.2552 22.799 637517 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+H)+ 480.3452 19.847 115196 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+NA)+ 480.3462 19.847 115196 EPINEPHRINE (CAS# 51-43-4); (M+H)+[-H2O] 183.0885 0.902 5816 ESTRONE (CAS# 53-16-7); (M+H)+ 270.1603 16.393 5870 ETHANOLAMINE (CAS# 141-43-5); (M+NA)+ 61.053 0.627 700 ETHANOLAMINE PHOSPHATE (CAS# 1071-23-4); (M+H)+ 141.0179 1.014 1015 ETHYLMALONIC ACID (CAS# 601-75-2); (M+NA)+ 132.043 3.048 11756 FERULATE (CAS# 1135-24-6); (M+H)+ 194.0563 7.999 445858 FLUCYTOSINE (CAS# 2022-85-7); (M+H)+ 129.0346 0.629 3366 FRUCTOSE (CAS# 57-48-7); (M+NA)+ 180.0627 0.653 5984 GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+[-H2O] 250.0616 0.992 123938 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+ 278.2222 22.781 5280933 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+ 346.1417 8.547 6466 GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O] 180.0628 0.666 5793 GLUCOSE (CAS# 50-99-7); (M+NA)+ 180.0625 0.654 5793 GLUTAMATE (CAS# 56-86-0); (M+H)+ 147.0537 0.631 33032 GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O] 147.0525 0.629 33032 GLUTARYLCARNITINE (*) (CAS# 102636-82-8); (M+H)+ 275.137 1.941 53481622 GLYCINE (CAS# 56-40-6); (M+H)+ 75.032 0.924 750 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+ 449.3121 20.701 9548796 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+[-H2O] 449.3132 20.344 9548796 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+ 449.3144 20.321 9548796 GLYCOCHOLATE (CAS# 475-31-0); (M+H)+ 465.3068 18.945 10140 GLYCOCHOLATE (CAS# 475-31-0); (M+H)+[-H2O] 465.3056 18.92 10140 GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+ 433.3169 21.67 115245 GUANINE (CAS# 73-40-5); (M+H)+ 151.048 0.983 764 HEXANOYLCARNITINE (*) (CAS# 66279-77-4); M+ 260.1863 6.901 3246939 HIPPURATE (CAS# 495-69-2); (M+H)+ 179.059 4.868 464 HIPPURATE (CAS# 495-69-2); (M+NA)+ 179.0587 4.869 464 HOMOCYSTINE (CAS# 462-10-2); (M+H)+ 268.0555 0.702 10010 HOMOSERINE (CAS# 672-15-1); (M+NA)+ 119.0576 0.619 12647 HYPOXANTHINE (CAS# 68-94-0); (M+H)+ 136.0386 1.093 790 IBUPROFEN (CAS# 15687-27-1); (M+NA)+ 206.1295 18.932 114864 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+H)+[-H2O] 236.1027 13.028 10444113 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+NA)+ 236.1053 13.093 10444113 INDOLE-3-ACETATE (CAS# 87-51-4); (M+H)+ 175.0648 8.472 802 INDOLE-3-ACETATE (CAS# 87-51-4); (M+NA)+ 175.0638 8.474 802 ISO-BUTYRYLCARNITINE (*) (CAS# 25576-40-3); (M+H)+ 231.1469 2.795 168379 ISOLEUCINE (CAS# 73-32-5); (M+H)+ 131.0947 1.549 6306 ISOLEUCINE (CAS# 73-32-5); (M+NA)+ 131.0938 1.596 6306 ISOVALERYLCARNITINE (*) (CAS# 31023-24-2); (M+H)+ 245.1628 4.501 169235 KYNURENIC ACID (CAS# 492-27-3); (M+H)+ 189.0436 4.994 3845 KYNURENINE (CAS# 343-65-7); (M+H)+ 208.0848 2.186 161166 KYNURENINE (CAS# 343-65-7); (M+NA)+ 208.0852 2.188 161166 L-ARGININE (CAS# 74-79-3); (M+H)+ 174.1115 0.608 6322 L-ARGININE (CAS# 74-79-3); (M+NA)+ 174.1118 0.59 6322 L-HISTIDINE (CAS# 71-00-1); (M+H)+ 155.0686 0.779 6274 L-HISTIDINE (CAS# 71-00-1); (M+NA)+ 155.0691 0.606 6274 L-ORNITHINE (CAS# 70-26-8); (M+H)+ 132.09 0.525 6262 LACTOSE (CAS# 63-42-3); (M+NA)+ 342.115 0.665 440995 LANOSTEROL (CAS# 79-63-0); (M+NA)+ 426.3853 23.781 246983 LAUROYLCARNITINE (CAS# 25518-54-1); (M+H)+ 343.2719 17.616 168381 LEUCINE (CAS# 328-39-2); (M+H)+ 131.0947 1.6 6106 LEUCINE (CAS# 328-39-2); (M+NA)+ 131.0938 1.603 6106 LINOLEOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+ 423.3351 20.662 6450015 LUMICHROME (CAS# 1086-80-2); (M+NA)+ 242.0819 10.943 5326566 LYSINE (CAS# 56-87-1); (M+H)+ 146.1054 0.524 5962 LYSINE (CAS# 56-87-1); (M+NA)+ 146.1045 0.544 5962 MALTOSE (CAS# 69-79-4); (M+NA)+ 342.115 0.665 439186 MELIBIOSE (CAS# 585-99-9); (M+NA)+ 342.115 0.665 440658 METHIONINE (CAS# 63-68-3); (M+H)+ 149.0511 0.984 6137 METHYL INDOLE-3-ACETATE (CAS# 1912-33-0); (M+H)+ 189.0786 11.745 74706 METHYL INDOLE-3-ACETATE (CAS# 1912-33-0); (M+NA)+ 189.0792 11.744 74706 METHYL JASMONATE (CAS# 1211-29-6); (M+H)+ 224.1391 16.024 5281929 METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+ 224.1413 16.025 5281929 MEVALONIC ACID (CAS# 674-26-0); (M+NA)+ 148.073 1.809 439230 MYO-INOSITOL (CAS# 87-89-8); (M+NA)+ 180.0625 0.639 892 MYRISTOYLCARNITINE (*) (CAS# 000-00-0); (M+H)+ 371.3036 19.558 3413344 N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+ 169.0838 0.629 64969 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+H)+ 246.1018 8.011 439917 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+NA)+ 246.1007 8.005 439917 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+ 191.0624 4.138 448580 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+ 147.0521 0.653 65249 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O] 147.0528 0.718 65249 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+ 131.0576 1.82 88064 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+ 131.0579 1.527 88064 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+H)+ 173.1059 7.277 75619 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+ 207.0906 7.8 74839 N-ACETYLGLYCINE (CAS# 543-24-8); (M+H)+ 117.0417 1.003 1097 N-ACETYLGLYCINE (CAS# 543-24-8); (M+NA)+ 117.0428 0.921 1097 N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+ 188.1162 0.678 92907 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+ 127.0987 8.018 13017 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+ 127.0992 8.012 13017 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+ 147.0537 0.632 4376 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+H)+[-H2O] 161.0678 2.007 439377 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+ 161.0699 1.896 439377 NAPROXEN (CAS# 22204-53-1); (M+H)+ 230.0941 15.836 156391 NICOTINAMIDE (CAS# 98-92-0); (M+H)+ 122.0474 1.114 936 NONANOATE (CAS# 112-05-0); (M+NA)+ 158.132 13.253 8158 NORADRENALINE (CAS# 51-41-2); (M+H)+ 169.0742 0.657 951 NORLEUCINE (CAS# 327-57-1); (M+H)+ 131.0947 1.6 21236 NORMETANEPHRINE (CAS# 97-31-4); (M+H)+[-H2O] 183.0885 2.654 688100 NORVALINE (CAS# 6600-40-4); (M+H)+ 117.0791 0.877 65098 NORVALINE (CAS# 6600-40-4); M+[-CO2H] 117.0794 0.877 65098 O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M+H)+ 219.0721 1.295 439406 OCTANOYLCARNITINE (*) (CAS# 38263-56-8); (M+H)+ 287.2098 11.483 123701 OCTENOYLCARNITINE (*) (CAS# 000-00-0); M+ 286.2021 9.396 71464472 OLEIC ACID (CAS# 112-80-1); (M+H)+ 282.2552 22.49 445639 OLEIC ACID (CAS# 112-80-1); (M+NA)+ 282.2548 22.568 445639 OLEOYLCARNITINE (*) (CAS# 13962-05-5); (M+H)+ 425.3504 21.29 6441392 OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M+H)+[-H2O] 216.1726 16.623 79034 OMEPRAZOLE (CAS# 73590-58-6); (M+H)+ 345.1151 11.017 4594 OMEPRAZOLE SULFONE (CAS# 88546-55-8); (M+H)+ 361.1105 12.245 145900 OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+ 289.127 0.984 7018721 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (2M+H)+ 327.0952 2.252 83944 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M+H)+ 327.0958 2.253 83944 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M+NA)+ 327.0958 2.254 83944 PALATINOSE (CAS# 343336-76-5); (M+NA)+ 342.115 0.665 439559 PALMITOLEYLCARNITINE (*) (CAS# 000-00-0); M+ 398.326 20.121 71464547 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+ 399.3354 21.037 11953816 PANTOTHENATE (CAS# 79-83-4); (M+H)+ 219.1096 3.336 6613 PANTOTHENATE (CAS# 79-83-4); (M+NA)+ 219.1106 3.337 6613 PARAXANTHINE (CAS# 611-59-6); (M+H)+ 180.065 4.392 4687 PARAXANTHINE (CAS# 611-59-6); (M+NA)+ 180.0647 4.424 4687 PHENYLALANINE (CAS# 63-91-2); (M+H)+ 165.0781 2.537 6140 PHENYLHYDRAZINE (CAS# 100-63-0); (M+H)+ 108.0682 3.873 7516 PIPECOLATE (CAS# 535-75-1); (M+H)+ 129.0782 0.949 849 PIPECOLATE (CAS# 535-75-1); (M+NA)+ 129.0784 0.678 849 PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+H)+ 162.1013 0.626 83228 PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+NA)+ 162.1004 0.619 83228 PROLINE (CAS# 147-85-3); (M+H)+ 115.0633 0.676 145742 PROLINE (CAS# 147-85-3); (M+NA)+ 115.0635 0.667 145742 PROPIONYLCARNITINE (*) (CAS# 17298-37-2); (M+H)+ 217.1311 1.604 107738 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+H)+ 352.2218 16.864 5280360 PURINE (CAS# 120-73-0); (M+H)+ 120.0434 1.348 1044 PURINE (CAS# 120-73-0); (M+NA)+ 120.0431 1.141 1044 PYRIDOXAL (CAS# 66-72-8); (M+H)+[-H2O] 167.0582 2.192 1050 QUINOLIN-2-OL (CAS# 59-31-4); (M+H)+ 145.053 7.684 6038 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+ 302.2464 22.128 79050 RAFFINOSE (CAS# 512-69-6); (M+NA)+ 504.1683 0.691 439242 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+ 384.1209 1.484 439155 SALICYLURIC ACID (CAS# 487-54-7); (M+NA)+ 195.0551 6.298 10253 SARCOSINE (CAS# 107-97-1); (M+H)+ 89.0474 0.663 1088 SERINE (CAS# 56-45-1); (M+H)+ 105.042 0.983 617 SEROTONIN (CAS# 50-67-9); (M+H)+ 176.094 1.659 5202 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+ 257.1023 0.686 439285 SPERMIDINE (CAS# 124-20-9); (M+H)+ 145.1575 0.517 1102 SPERMINE (CAS# 71-44-3); (M+H)+ 202.216 0.494 1103 SPHINGANINE (CAS# 764-22-7); (M+H)+ 301.2981 20.601 644260 SPHINGANINE (CAS# 764-22-7); (M+NA)+ 301.2966 20.601 644260 SPHINGOSINE (CAS# 123-78-4); (M+H)+ 299.2822 20.161 5280335 SPHINGOSINE (CAS# 123-78-4); (M+H)+[-H2O] 299.2819 20.161 5280335 SPHINGOSINE (CAS# 123-78-4); (M+NA)+ 299.2811 20.158 5280335 STEAROYLCARNITINE (*) (CAS# 1976-27-8); (M+H)+ 427.366 21.663 52922056 SUBERIC ACID (CAS# 505-48-6); (M+NA)+ 174.09 8.345 10457 SUCROSE (CAS# 57-50-1); (M+NA)+ 342.115 0.665 5988 TAURINE (CAS# 107-35-7); (M+NA)+ 125.0145 0.657 1123 TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+NA)+ 499.2969 20.512 387316 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+ 483.3065 21.549 439763 TERBINAFINE (CAS# 91161-71-6); (M+H)+ 291.1993 15.088 1549008 TETRADECADIENOYLCARNITINE (*) (CAS# 000-00-0); M+ 368.2781 17.539 53481681 TETRADECENOYLCARNITINE (*) (CAS# 000-00-0); M+ 370.2959 18.646 22833575 THEOBROMINE (CAS# 83-67-0); (M+H)+ 180.0648 3.481 5429 THEOBROMINE (CAS# 83-67-0); (M+NA)+ 180.0637 3.493 5429 THEOPHYLLINE (CAS# 58-55-9); (M+H)+ 180.065 4.352 2153 THEOPHYLLINE (CAS# 58-55-9); (M+NA)+ 180.0648 4.434 2153 THREONINE (CAS# 72-19-5); (M+H)+[-H2O] 119.0573 0.98 6288 THROMBOXANE B2 (CAS# 54397-85-2); (M+H)+[-H2O] 370.2326 16.849 5283137 THYROXINE (CAS# 51-48-9); (M+H)+ 776.6871 16.134 5819 TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M+H)+ 131.0595 0.696 5810 TRYPTOPHAN (CAS# 73-22-3); (M+H)+ 204.0901 3.581 6305 TRYPTOPHAN (CAS# 73-22-3); (M+NA)+ 204.0902 3.581 6305 TYROSINE (CAS# 60-18-4); (M+H)+ 181.0722 1.31 6057 TYROSINE (CAS# 60-18-4); (M+NA)+ 181.0723 1.313 6057 UNK_1001.491@24.76186 1001.491 24.762 UNK_101.0839@0.9893848 101.0839 0.989 UNK_1012.6107@22.256468 1012.6107 22.256 UNK_1018.6779@23.333677 1018.6779 23.334 UNK_102.0137@2.648566 102.0137 2.649 UNK_1028.6124@22.226768 1028.6124 22.227 UNK_1028.6157@22.153389 1028.6157 22.153 UNK_1029.6799@0.51287824 1029.6799 0.513 UNK_103.0458@0.9847277 103.0458 0.985 UNK_103.0936@0.6360003 103.0936 0.636 UNK_103.0998@22.266361 103.0998 22.266 UNK_1032.6097@22.22919 1032.6097 22.229 UNK_1034.6902@23.001875 1034.6902 23.002 UNK_104.0263@4.86961 104.0263 4.87 UNK_104.0588@16.506172 104.0588 16.506 UNK_1042.6324@22.628647 1042.6324 22.629 UNK_1045.6556@0.51441485 1045.6556 0.514 UNK_105.9434@0.5628001 105.9434 0.563 UNK_1050.5931@22.226355 1050.5931 22.226 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UNK_289.1227@22.266588 289.1227 22.267 UNK_289.135@12.249617 289.135 12.25 UNK_289.1518@2.7057052 289.1518 2.706 UNK_289.262@17.073374 289.262 17.073 UNK_290.0254@13.088345 290.0254 13.088 UNK_290.02@9.125007 290.02 9.125 UNK_290.065@1.7735829 290.065 1.774 UNK_290.084@18.934944 290.084 18.935 UNK_290.092@2.930676 290.092 2.931 UNK_290.1051@10.349731 290.1051 10.35 UNK_290.1137@18.7136 290.1137 18.714 UNK_290.1447@5.33778 290.1447 5.338 UNK_290.1878@19.657679 290.1878 19.658 UNK_290.2198@20.817036 290.2198 20.817 UNK_291.0293@3.5527012 291.0293 3.553 UNK_291.9843@3.4790797 291.9843 3.479 UNK_292.1718@22.555712 292.1718 22.556 UNK_292.2007@21.132448 292.2007 21.132 UNK_292.2371@23.308083 292.2371 23.308 UNK_292.2395@22.127005 292.2395 22.127 UNK_292.239@22.933434 292.239 22.933 UNK_293.1462@1.9356039 293.1462 1.936 UNK_293.1527@7.9592376 293.1527 7.959 UNK_293.199@3.5453808 293.199 3.545 UNK_294.0851@15.242902 294.0851 15.243 UNK_294.1128@18.456465 294.1128 18.456 UNK_294.1217@5.0663075 294.1217 5.066 UNK_294.1874@22.818796 294.1874 22.819 UNK_294.1886@22.105898 294.1886 22.106 UNK_294.2156@21.09421 294.2156 21.094 UNK_294.2165@21.398146 294.2165 21.398 UNK_294.2557@23.13371 294.2557 23.134 UNK_295.049@22.22149 295.049 22.221 UNK_295.0502@22.228668 295.0502 22.229 UNK_295.0633@8.569627 295.0633 8.57 UNK_295.065@12.11356 295.065 12.114 UNK_295.1351@3.906485 295.1351 3.906 UNK_295.178@15.247753 295.178 15.248 UNK_295.2132@18.687126 295.2132 18.687 UNK_295.2478@16.654606 295.2478 16.655 UNK_296.0786@1.2371501 296.0786 1.237 UNK_296.2302@22.305408 296.2302 22.305 UNK_296.2715@23.405878 296.2715 23.406 UNK_297.0165@6.5010204 297.0165 6.501 UNK_297.0905@4.4335685 297.0905 4.434 UNK_298.1097@6.5344687 298.1097 6.534 UNK_298.1519@19.259014 298.1519 19.259 UNK_298.1547@19.771738 298.1547 19.772 UNK_298.1756@16.266634 298.1756 16.267 UNK_298.189@22.557077 298.189 22.557 UNK_298.2108@20.565464 298.2108 20.565 UNK_299.0942@4.7445884 299.0942 4.745 UNK_299.191@16.942553 299.191 16.943 UNK_299.1936@6.05776 299.1936 6.058 UNK_299.2811@20.144688 299.2811 20.145 UNK_299.8951@0.5069271 299.8951 0.507 UNK_300.0593@9.97121 300.0593 9.971 UNK_300.069@16.344479 300.069 16.344 UNK_300.1096@7.3730006 300.1096 7.373 UNK_300.1118@12.094779 300.1118 12.095 UNK_300.1347@20.84572 300.1347 20.846 UNK_300.1407@20.09537 300.1407 20.095 UNK_300.1709@19.86005 300.1709 19.86 UNK_300.2033@22.816948 300.2033 22.817 UNK_300.2775@17.250174 300.2775 17.25 UNK_301.0755@18.928167 301.0755 18.928 UNK_301.1318@4.288671 301.1318 4.289 UNK_301.1324@4.7008758 301.1324 4.701 UNK_301.2077@18.051527 301.2077 18.052 UNK_301.2246@12.5950985 301.2246 12.595 UNK_302.0286@21.945507 302.0286 21.946 UNK_302.052@13.088563 302.052 13.089 UNK_302.0617@5.284783 302.0617 5.285 UNK_302.1409@1.8292491 302.1409 1.829 UNK_302.2229@22.570723 302.2229 22.571 UNK_302.2231@22.698042 302.2231 22.698 UNK_303.1155@18.908726 303.1155 18.909 UNK_303.1476@3.6366794 303.1476 3.637 UNK_303.277@18.15962 303.277 18.16 UNK_303.291@18.294415 303.291 18.294 UNK_304.0256@21.510973 304.0256 21.511 UNK_304.1299@20.244131 304.1299 20.244 UNK_304.1502@6.0552254 304.1502 6.055 UNK_304.1992@0.69660544 304.1992 0.697 UNK_304.2382@22.882872 304.2382 22.883 UNK_306.0471@15.735392 306.0471 15.735 UNK_306.0725@6.764697 306.0725 6.765 UNK_306.0794@18.713257 306.0794 18.713 UNK_306.0799@13.195336 306.0799 13.195 UNK_306.0815@13.122804 306.0815 13.123 UNK_306.1058@1.2193903 306.1058 1.219 UNK_306.1058@1.4097317 306.1058 1.41 UNK_306.1087@7.967874 306.1087 7.968 UNK_306.114@21.752058 306.114 21.752 UNK_306.1608@5.64143 306.1608 5.641 UNK_306.1812@17.588692 306.1812 17.589 UNK_307.1193@17.80335 307.1193 17.803 UNK_307.1573@11.892753 307.1573 11.893 UNK_307.1759@9.400413 307.1759 9.4 UNK_307.1833@22.427515 307.1833 22.428 UNK_308.0141@5.646418 308.0141 5.646 UNK_308.0765@5.2855806 308.0765 5.286 UNK_308.1243@18.954523 308.1243 18.955 UNK_308.1978@21.726675 308.1978 21.727 UNK_308.2036@23.104082 308.2036 23.104 UNK_308.2328@22.127024 308.2328 22.127 UNK_309.1939@11.228703 309.1939 11.229 UNK_309.1948@20.855173 309.1948 20.855 UNK_309.2278@20.133713 309.2278 20.134 UNK_309.9995@3.4671223 309.9995 3.467 UNK_310.1167@2.805506 310.1167 2.806 UNK_310.1214@8.543919 310.1214 8.544 UNK_310.1786@17.357582 310.1786 17.358 UNK_310.2124@21.708488 310.2124 21.708 UNK_310.2128@18.75585 310.2128 18.756 UNK_310.2496@22.125862 310.2496 22.126 UNK_311.0413@12.114522 311.0413 12.115 UNK_311.0586@5.757075 311.0586 5.757 UNK_311.0602@12.630505 311.0602 12.631 UNK_311.1235@3.6532764 311.1235 3.653 UNK_311.1538@19.357933 311.1538 19.358 UNK_311.21@10.5561905 311.21 10.556 UNK_311.2224@20.740694 311.2224 20.741 UNK_311.2429@17.075296 311.2429 17.075 UNK_311.9131@0.5093172 311.9131 0.509 UNK_312.0662@18.940666 312.0662 18.941 UNK_312.0795@4.9378233 312.0795 4.938 UNK_312.0961@18.713377 312.0961 18.713 UNK_312.1263@5.3505177 312.1263 5.351 UNK_312.1368@20.756317 312.1368 20.756 UNK_312.1475@8.281626 312.1475 8.282 UNK_312.1619@22.426521 312.1619 22.427 UNK_312.2283@21.461647 312.2283 21.462 UNK_313.1373@21.759058 313.1373 21.759 UNK_313.2248@13.711912 313.2248 13.712 UNK_314.0473@15.792132 314.0473 15.792 UNK_314.0728@0.6831954 314.0728 0.683 UNK_314.1854@21.53386 314.1854 21.534 UNK_314.2217@22.932758 314.2217 22.933 UNK_315.1474@4.166743 315.1474 4.167 UNK_315.2411@15.040662 315.2411 15.041 UNK_315.3136@18.617237 315.3136 18.617 UNK_316.11@20.844479 316.11 20.844 UNK_316.128@19.522213 316.128 19.522 UNK_316.1381@4.9237943 316.1381 4.924 UNK_316.1659@17.470806 316.1659 17.471 UNK_316.172@22.48998 316.172 22.49 UNK_316.1817@12.793533 316.1817 12.794 UNK_316.1996@21.56683 316.1996 21.567 UNK_316.2375@23.133055 316.2375 23.133 UNK_316.2401@22.267141 316.2401 22.267 UNK_316.2415@22.909084 316.2415 22.909 UNK_317.0452@8.598498 317.0452 8.598 UNK_317.1091@1.1188825 317.1091 1.119 UNK_317.1614@4.2618504 317.1614 4.262 UNK_317.1743@8.270464 317.1743 8.27 UNK_317.2933@16.5387 317.2933 16.539 UNK_317.8683@0.4999514 317.8683 0.5 UNK_318.0654@9.190084 318.0654 9.19 UNK_318.0765@18.4012 318.0765 18.401 UNK_318.0853@18.93554 318.0853 18.936 UNK_318.1297@5.950157 318.1297 5.95 UNK_318.1564@13.81728 318.1564 13.817 UNK_318.1877@22.69563 318.1877 22.696 UNK_318.1879@24.919281 318.1879 24.919 UNK_318.2183@21.502455 318.2183 21.502 UNK_318.2558@23.099234 318.2558 23.099 UNK_319.0543@2.5179448 319.0543 2.518 UNK_319.074@15.734867 319.074 15.735 UNK_320.0547@4.9588313 320.0547 4.959 UNK_320.0558@4.547691 320.0558 4.548 UNK_320.0587@13.083454 320.0587 13.083 UNK_320.0975@15.483064 320.0975 15.483 UNK_320.1241@9.931307 320.1241 9.931 UNK_320.1243@10.012488 320.1243 10.012 UNK_320.1259@14.73277 320.1259 14.733 UNK_320.1772@5.640471 320.1772 5.64 UNK_320.2036@24.698307 320.2036 24.698 UNK_320.2037@22.894613 320.2037 22.895 UNK_320.2294@22.021084 320.2294 22.021 UNK_320.2332@21.779882 320.2332 21.78 UNK_320.2711@23.280375 320.2711 23.28 UNK_321.0499@3.2646532 321.0499 3.265 UNK_321.0764@4.7641063 321.0764 4.764 UNK_321.1732@11.849307 321.1732 11.849 UNK_321.2629@21.230185 321.2629 21.23 UNK_322.154@19.867222 322.154 19.867 UNK_322.1902@22.489788 322.1902 22.49 UNK_322.2189@23.150965 322.2189 23.151 UNK_322.2431@22.072075 322.2431 22.072 UNK_322.2587@17.254854 322.2587 17.255 UNK_323.0946@18.93409 323.0946 18.934 UNK_323.1138@4.3151603 323.1138 4.315 UNK_323.2115@20.84733 323.2115 20.847 UNK_323.9854@5.6370935 323.9854 5.637 UNK_324.0529@15.735784 324.0529 15.736 UNK_324.109@3.0951672 324.109 3.095 UNK_324.1636@10.78901 324.1636 10.789 UNK_324.1918@19.766298 324.1918 19.766 UNK_324.2054@22.781822 324.2054 22.782 UNK_324.205@22.697847 324.205 22.698 UNK_324.2071@22.435783 324.2071 22.436 UNK_324.2309@22.108154 324.2309 22.108 UNK_325.2255@10.336998 325.2255 10.337 UNK_325.237@20.738617 325.237 20.739 UNK_325.3707@20.65912 325.3707 20.659 UNK_326.0441@0.5661465 326.0441 0.566 UNK_326.0475@15.806615 326.0475 15.807 UNK_326.0729@4.9600554 326.0729 4.96 UNK_326.1124@20.245941 326.1124 20.246 UNK_326.1315@18.852802 326.1315 18.853 UNK_326.1948@7.0846267 326.1948 7.085 UNK_326.2197@22.893757 326.2197 22.894 UNK_326.2441@21.991993 326.2441 21.992 UNK_326.8043@10.00425 326.8043 10.004 UNK_327.0337@12.626746 327.0337 12.627 UNK_327.0956@2.254839 327.0956 2.255 UNK_327.1322@2.912768 327.1322 2.913 UNK_327.2411@15.065738 327.2411 15.066 UNK_327.241@15.160976 327.241 15.161 UNK_327.891@0.50856113 327.891 0.509 UNK_328.0872@1.2209756 328.0872 1.221 UNK_328.0876@1.4253658 328.0876 1.425 UNK_328.1314@8.545768 328.1314 8.546 UNK_328.2353@23.15318 328.2353 23.153 UNK_328.243@22.652052 328.243 22.652 UNK_329.1207@10.886687 329.1207 10.887 UNK_329.1439@12.650679 329.1439 12.651 UNK_329.1693@1.5440668 329.1693 1.544 UNK_329.2389@19.54627 329.2389 19.546 UNK_329.2563@16.03535 329.2563 16.035 UNK_330.0467@0.6831954 330.0467 0.683 UNK_330.1812@19.657194 330.1812 19.657 UNK_330.1814@19.424694 330.1814 19.425 UNK_330.1981@14.491044 330.1981 14.491 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UNK_334.1439@22.427956 334.1439 22.428 UNK_334.1782@17.309437 334.1782 17.309 UNK_334.1932@5.642003 334.1932 5.642 UNK_334.2131@21.607933 334.2131 21.608 UNK_334.2493@22.367903 334.2493 22.368 UNK_334.2496@22.686808 334.2496 22.687 UNK_334.249@22.612114 334.249 22.612 UNK_335.2148@22.825657 335.2148 22.826 UNK_336.0544@0.68324417 336.0544 0.683 UNK_336.0982@18.20329 336.0982 18.203 UNK_336.1619@22.690836 336.1619 22.691 UNK_336.2263@19.697756 336.2263 19.698 UNK_336.2276@19.86149 336.2276 19.861 UNK_336.2617@22.555079 336.2617 22.555 UNK_336.2622@22.698473 336.2622 22.698 UNK_336.267@22.939255 336.267 22.939 UNK_337.0031@6.524897 337.0031 6.525 UNK_337.0745@1.4875293 337.0745 1.488 UNK_337.1291@4.193092 337.1291 4.193 UNK_337.1432@18.67687 337.1432 18.677 UNK_337.1437@21.933523 337.1437 21.934 UNK_337.1509@9.781874 337.1509 9.782 UNK_337.222@15.040765 337.222 15.041 UNK_337.2257@20.849455 337.2257 20.849 UNK_337.3346@23.209503 337.3346 23.21 UNK_338.179@22.555222 338.179 22.555 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23.151 UNK_368.2687@23.432928 368.2687 23.433 UNK_368.2882@22.72508 368.2882 22.725 UNK_368.3446@24.539051 368.3446 24.539 UNK_368.9152@0.5181113 368.9152 0.518 UNK_369.1337@9.251083 369.1337 9.251 UNK_369.2878@18.654541 369.2878 18.655 UNK_369.3607@22.632996 369.3607 22.633 UNK_370.0854@12.171079 370.0854 12.171 UNK_370.1412@13.016341 370.1412 13.016 UNK_370.1416@13.603289 370.1416 13.603 UNK_370.1769@21.503078 370.1769 21.503 UNK_370.2126@20.369766 370.2126 20.37 UNK_370.2208@7.9882617 370.2208 7.988 UNK_370.2309@18.943771 370.2309 18.944 UNK_370.2694@22.010345 370.2694 22.01 UNK_371.1523@9.250877 371.1523 9.251 UNK_371.3031@19.547422 371.3031 19.547 UNK_372.1923@21.47137 372.1923 21.471 UNK_372.2057@22.675156 372.2057 22.675 UNK_372.2262@22.496561 372.2262 22.497 UNK_372.2265@22.317997 372.2265 22.318 UNK_372.2266@21.732674 372.2266 21.733 UNK_372.2273@21.043484 372.2273 21.043 UNK_372.2283@21.762447 372.2283 21.762 UNK_372.2294@21.141312 372.2294 21.141 UNK_372.266@20.429783 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390.1772 22.49 UNK_390.1833@20.734364 390.1833 20.734 UNK_390.2067@23.15036 390.2067 23.15 UNK_390.2391@20.23116 390.2391 20.231 UNK_390.2399@20.154203 390.2399 20.154 UNK_390.2406@20.132294 390.2406 20.132 UNK_390.2776@23.064627 390.2776 23.065 UNK_392.1925@22.697239 392.1925 22.697 UNK_392.2025@7.988701 392.2025 7.989 UNK_392.2502@20.893684 392.2502 20.894 UNK_392.279@17.377844 392.279 17.378 UNK_392.2906@23.092812 392.2906 23.093 UNK_392.3016@21.152077 392.3016 21.152 UNK_393.0682@4.0025935 393.0682 4.003 UNK_393.1338@9.248107 393.1338 9.248 UNK_394.1461@18.931767 394.1461 18.932 UNK_394.2083@22.894613 394.2083 22.895 UNK_394.2146@22.81938 394.2146 22.819 UNK_394.2688@21.56669 394.2688 21.567 UNK_395.9907@0.65463436 395.9907 0.655 UNK_396.0711@2.5161726 396.0711 2.516 UNK_396.1285@17.68515 396.1285 17.685 UNK_396.1935@0.8250002 396.1935 0.825 UNK_396.1958@18.45125 396.1958 18.451 UNK_396.2135@22.798796 396.2135 22.799 UNK_396.2243@23.145481 396.2243 23.145 UNK_396.2293@21.291359 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UNK_467.3013@21.526594 467.3013 21.527 UNK_468.0746@22.622995 468.0746 22.623 UNK_468.0746@22.661095 468.0746 22.661 UNK_468.3234@22.890789 468.3234 22.891 UNK_468.3236@23.692415 468.3236 23.692 UNK_468.3274@22.820013 468.3274 22.82 UNK_468.3584@23.786604 468.3584 23.787 UNK_469.2778@18.689615 469.2778 18.69 UNK_469.9236@0.6567808 469.9236 0.657 UNK_470.09@15.604892 470.09 15.605 UNK_470.1199@16.505514 470.1199 16.506 UNK_470.1199@22.42752 470.1199 22.428 UNK_470.1214@17.537169 470.1214 17.537 UNK_470.1248@18.985516 470.1248 18.986 UNK_470.2646@21.52549 470.2646 21.525 UNK_470.3352@22.849977 470.3352 22.85 UNK_470.3462@22.899729 470.3462 22.9 UNK_471.2959@17.752981 471.2959 17.753 UNK_471.2961@20.698925 471.2961 20.699 UNK_471.2966@20.321157 471.2966 20.321 UNK_471.333@21.43771 471.333 21.438 UNK_472.1011@4.9516797 472.1011 4.952 UNK_472.1909@8.70457 472.1909 8.705 UNK_472.1912@18.94769 472.1912 18.948 UNK_472.21@18.11966 472.21 18.12 UNK_472.2452@21.769558 472.2452 21.77 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27.431 UNK_982.5105@24.534073 982.5105 24.534 UNK_982.6728@19.847178 982.6728 19.847 UNK_983.5037@24.330387 983.5037 24.33 UNK_984.5268@24.964643 984.5268 24.965 UNK_985.5192@24.686453 985.5192 24.686 UNK_985.521@24.70728 985.521 24.707 UNK_986.1802@0.68110025 986.1802 0.681 UNK_986.5234@14.1406765 986.5234 14.141 UNK_986.5645@22.241873 986.5645 22.242 UNK_988.462@23.629374 988.462 23.629 UNK_99.0679@2.6986847 99.0679 2.699 UNK_99.1039@3.4215708 99.1039 3.422 UNK_990.4837@23.914711 990.4837 23.915 UNK_990.6601@22.936571 990.6601 22.937 UNK_990.6732@22.228003 990.6732 22.228 UNK_991.5436@24.760353 991.5436 24.76 UNK_993.5536@24.98636 993.5536 24.986 UNK_994.4828@23.631222 994.4828 23.631 UNK_994.5422@24.82942 994.5422 24.829 UNK_996.1429@0.6874392 996.1429 0.687 UNK_996.4927@23.923262 996.4927 23.923 UNK_996.6662@22.895247 996.6662 22.895 URATE (CAS# 69-93-2); (M+H)+ 168.0286 1.005 1175 URIDINE (CAS# 58-96-8); (M+H)+ 244.0693 1.366 6029 URIDINE (CAS# 58-96-8); (M+NA)+ 244.0685 1.369 6029 UROCANATE (CAS# 104-98-3); (M+H)+ 138.0422 0.932 736715 URSODIOL (CAS# 128-13-2); (M+NA)+ 392.2919 21.696 31401 VALINE (CAS# 72-18-4); (M+H)+ 117.0791 0.877 6287 VALINE (CAS# 72-18-4); (M+NA)+ 117.0788 0.549 6287 XANTHINE (CAS# 69-89-6); (M+H)+ 152.0322 1.258 1188 XANTHOSINE (CAS# 146-80-5); (M+H)+ 284.0757 2.307 64959 XANTHURENIC ACID (CAS# 59-00-7); (M+H)+ 205.0388 4.568 5699 ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+ 219.1126 3.815 449093