metabolite_name S00015175 S00015176 S00015177 S00015178 S00015179 S00015180 S00015181 S00015182 S00015183 S00015184 S00015185 S00015186 S00015187 S00015188 S00015189 S00015190 S00015191 S00015192 S00015193 (-)-SALSOLINOL (CAS# 27740-96-1); (M+H)+ 34292 (S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M+H)+ 2132 (S)-DIHYDROOROTATE (CAS# 5988-19-2); (M+H)+ 1711 1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+ 13858 18888 4689 7606 16257 14136 15385 22569 3313 1377 16464 20058 11378 11135 3238 31254 42984 20561 1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+ 2311 7350 5572 5499 7749 1355 3990 5890 7858 2092 1955 1-METHYLADENOSINE (CAS# 15763-06-1); (M+NA)+ 7534 6718 9044 10951 10083 13700 13136 7920 7925 9365 8174 5761 5294 11184 9126 22632 1-METHYLNICOTINAMIDE (CAS# ); M+ 1773 6522 10687 8776 3660 6569 10114 1899 9282 4125 4096 4294 6695 6165 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+ 5947 9580 17091 5709 6005 5073 33682 1256 7040 1492 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O] 62191 24614 1288 47783 42848 45831 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+ 2055463 1526811 3148328 3517058 2258650 3178393 1540945 691385 514732 740839 1528908 1520854 10700000 350822 1942633 2396317 675368 478819 350387 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M+NA)+ 168449 113821 11-DEOXYCORTISOL (CAS# 152-58-9); (M+H)+ 16466 16641 12594 30362 11-DEOXYCORTISOL (CAS# 152-58-9); (M+NA)+ 112123 112415 55775 283881 41569 151630 77332 68760 239313 281596 304733 224707 253748 498721 191317 204728 394664 55631 63736 16:0 LYSO PC (CAS# 17364-16-8); (M+H)+ 586352 325534 431717 1669164 607736 803031 444781 232408 438172 238826 387713 549665 443727 271434 387380 307780 369273 358144 236843 16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+ 7785865 5693256 6758228 13700000 8318231 10100000 6981373 4364477 6165240 4282328 6112131 7681327 6970309 5053191 6391577 5306283 6122507 5885124 4504799 16:0-18:0 PC (CAS# 59403-51-9); (M+H)+ 35782 27467 18398 30579 69373 25927 10023 9174 22570 16762 26213 16636 14792 10783 33700 19514 11985 16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+ 530744 342780 2154 523990 1062840 355822 5244 191687 446692 363897 233453 217115 383095 268416 736850 385577 173216 18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+ 23167 98860 30276 49902 28280 18338 20348 18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+ 81335 32939 58573 360525 106431 173323 39633 23243 36041 15137 40621 84541 48101 32522 64759 31733 31431 43168 17162 2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE (CAS# 1032-65-1); (M+NA)+ 8716 2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+ 3717 2'-DEOXYINOSINE (CAS# 890-38-0); (2M+NA)+ 4641 2'-DEOXYINOSINE (CAS# 890-38-0); (M+NA)+ 29184 23882 22065 27443 28712 33463 33409 43138 56210 51660 22868 34025 29664 38432 35131 35181 53580 37970 2-AMINOBUTANOATE (CAS# 2623-91-8); (M+H)+ 2737 2095 1508 7388 2323 2453 1624 2444 4737 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+NA)+ 3366 3438 3221 2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M+NA)+ 8050 4639 19142 13955 15863 12773 4234 23415 6984 9565 8231 19922 9937 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M+NA)+ 2146 1597 2713 2-HYDROXYBUTYRATE (CAS# ); (M+NA)+ 10237 29241 22311 10060 7121 10365 26705 19664 12632 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+NA)+ 15876 8348 16303 17241 21826 21166 2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2O] 36708 36682 38738 20354 43517 29067 1339 3024 11714 20:0 LYSO PC (CAS# 108341-80-6); (M+H)+ 7366 20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+ 30518 11966 32038 115791 58667 83101 32111 24515 30496 3917 23876 40495 9938 14155 29044 39707 9394 24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+H)+ 83347 10622 75909 11485 49177 24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+ 3107076 193462 1258 19556 1995422 1041403 539940 2126206 1033267 53188 259740 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+NA)+ 29227 11869 16295 47953 29918 29868 34242 16627 32516 58156 19909 20491 18293 6217 25252 19386 21565 16281 3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+H)+[-H2O] 26982 27108 25049 15734 10782 8581 3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+NA)+ 1592 3-DEHYDROXYCARNITINE (CAS# 407-64-7); (M+H)+ 72480 39165 66423 45936 102885 57554 38882 41386 42161 80047 69731 108843 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)+[-H2O] 5630 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+NA)+ 17323 8702 16945 15375 9361 2535 10267 9378 19972 17762 3-HYDROXYBENZYL ALCOHOL (CAS# 620-24-6); (M+H)+ 1312 3-HYDROXYKYNURENINE (CAS# 2147-61-7); (M+H)+ 4619 5307 3017 8318 3650 3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M+H)+ 1092 1152 3-METHOXY-4-HYDROXYMANDELATE (CAS# 55-10-7); M+[-OH] 12269 3-METHOXYTYRAMINE (CAS# ); (M+H)+ 3137 13468 12965 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+NA)+ 15876 8348 16272 17181 21826 21198 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+ 3691 3116 8814 6292 7075 1393 2073 4646 2258 3061 3-METHYLHISTAMINE (CAS# 644-42-8); (M+H)+ 7896 30659 14859 37036 55537 173080 11891 35205 22866 22578 15690 21210 19446 17617 33847 35206 46423 3-METHYLXANTHINE (CAS# 1076-22-8); (M+H)+ 1521 7652 5969 12675 6488 10391 8126 4987 13539 3-UREIDOPROPIONIC ACID (CAS# 462-88-4); (M+H)+ 9450 8728 7193 4856 3493 7405 5969 8381 7698 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+ 14211 2603 4-AMINOBENZOATE (CAS# 150-13-0); (M+H)+ 10342 18490 18810 4673 4-AMINOBUTANOATE (CAS# 56-12-2); (M+H)+ 2078 1371 1508 7278 2346 2374 1510 4085 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M+H)+ 1702 1119 5063 1672 1624 4-HYDROXY-3-METHOXY-BENZENEMETHANOL (CAS# 498-00-0); (M+H)+[-H2O] 1502 1278 3634 2813 12016 8624 4812 6497 5114 6178 6357 12080 9981 4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M+H)+ 145925 172604 124416 38201 59382 52231 4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M+H)+ 5374 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)+ 5019 4-PYRIDOXATE (CAS# 82-82-6); (M+H)+[-H2O] 2580 5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+H)+ 3297 3722 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+ 84838 98402 66895 161600 133584 163538 130562 96150 140644 207387 92473 96333 76664 75802 114230 100851 139172 286748 66383 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+ 182468 220750 169459 283129 270388 323176 238227 211889 271649 364641 181199 229933 167663 162310 256960 210431 247727 368054 155467 5-AMINOLEVULINATE (CAS# 106-60-5); (M+H)+ 106772 172604 169312 38141 59432 52231 5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+ 2957544 1797764 2239274 1798051 2826022 1543941 14413 1947580 6274204 7682012 2061399 4762270 4577699 3284004 3508823 1373273 1895921 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+ 42602 1395 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+NA)+ 3698 38192 5-METHYLCYTOSINE (CAS# 554-01-8); (M+H)+ 1631 2724 2233 12900 5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M+H)+ 1879 2514 1481 2087 3659 2314 2811 3262 17578 5-OXOPROLINE (CAS# 4042-36-8); (M+H)+ 43574 416586 203436 205704 230113 237806 134398 214186 285324 147633 49303 407103 593324 232979 263870 316035 304895 202870 5-VALEROLACTONE (CAS# 542-28-9); (M+H)+ 3032 1585 4341 5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O] 62817 41165 33004 153270 42706 73392 41993 33899 56800 21483 34235 28097 33445 38586 32791 29596 42976 39414 30541 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+ 5411 3490 8814 9832 8911 1393 3826 6700 4560 3061 6-HYDROXYDOPAMINE (CAS# 0); (2M+H)+[-H2O] 16845 ABRINE (CAS# 526-31-8); (M+H)+ 5438 9001 ACETYLCHOLINE (CAS# 51-84-3); M+ 9453 8812 5323 15903 11135 11763 12675 30951 25481 15235 11408 3841 11482 9812 7969 6990 13510 29780 9352 ADENINE (CAS# 73-24-5); (M+H)+ 57848 71309 95082 124401 96472 97861 88677 68633 92867 118896 89830 69285 64469 107808 112123 155397 89289 ADENOSINE (CAS# 58-61-7); (M+H)+ 3717 ADENOSINE 5'-DIPHOSPHATE (CAS# 58-64-0); (M+H)+ 9783 15441 6572 7621 8136 6855 13191 12708 12403 10131 10171 7701 6476 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+ 338372 349768 520007 805960 606803 713459 388885 424740 832545 1420592 52706 291734 513682 311126 420291 679088 204984 653072 200314 ADIPIC ACID (CAS# 124-04-9 ); (M+NA)+ 15876 8348 16272 17181 21826 21198 ADP-RIBOSE (CAS# ); (M+H)+ 9196 13534 14575 6330 13142 11572 8005 4937 5740 13324 14699 14590 15425 10436 ADP-RIBOSE (CAS# ); (M+H)+[-H2O] 10119 ADP-RIBOSE (CAS# ); (M+NA)+ 2709 2563 1746 1402 2453 2621 4535 1975 AHBA (CAS# 76045-71-1); (M+H)+ 40439 18105 99429 37893 ALANINE (CAS# 56-41-7); (M+H)+ 4123 1128 1885 5023 2364 ALLANTOIN (CAS# 97-59-6); (M+H)+ 11895 11722 1059 12514 15330 15789 6486 16390 4463 ALLANTOIN (CAS# 97-59-6); (M+NA)+ 1224 2125 1453 ALLOSE (CAS# 2595-97-3); (M+NA)+[-H2O] 17323 7344 8702 16945 15375 9361 2535 10267 9378 19972 17762 ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M+H)+[-H2O] 18502 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+ 300717 341420 416021 339831 390875 383779 395879 250473 230824 247797 297594 461687 621552 323814 464696 438471 289978 400065 39705 ANDROSTERONE (CAS# 53-41-8); (M+H)+[-H2O] 1072 ANDROSTERONE (CAS# 53-41-8); (M+NA)+ 2134 1939 ANTHRANILATE (CAS# 118-92-3); (M+H)+ 19202 ARABINOSE (CAS# 147-81-9); (M+NA)+ 77357 104655 65122 63847 90748 75264 49303 21316 21316 111397 93082 62787 83900 65855 45052 61311 110554 ASCORBATE (CAS# 50-81-7); (M+H)+[-H2O] 4542974 4611010 3087617 3337663 3258424 3574225 3972657 3348525 2975691 2145669 4756830 4494628 3910267 4875402 4073988 3564710 5782308 5289601 4871804 ASPARAGINE (CAS# 70-47-3); (M+H)+ 9450 8728 7193 4856 3493 7405 8060 8381 4497 7698 ASPARAGINE (CAS# 70-47-3); (M+NA)+ 3475 64854 2911 2940 4460 AZELAIC ACID (CAS# 123-99-9); (M+H)+ 2001 2362 2125 3587 2069 1378 AZELAIC ACID (CAS# 123-99-9); (M+H)+[-H2O] 9674 10982 21797 16092 8992 AZELAIC ACID (CAS# 123-99-9); (M+NA)+ 116655 138216 83814 120503 115604 243062 193715 162228 326663 217572 198588 123478 190542 91360 95568 129193 115532 171417 84137 BETA-ALANINE (CAS# 107-95-9); (M+H)+ 165433 175441 192036 144159 165336 136666 41093 119893 193462 12579 121010 22827 20076 32053 BETA-MALTOSE (CAS# 69-79-4); (2M+NA)+ 90602 103684 44078 125181 146904 146811 19202 126187 108460 BETA-MALTOSE (CAS# 69-79-4); (M+NA)+ 338581 143485 578361 279949 307566 103008 308731 356236 230857 283194 221478 270074 175146 127617 187778 237940 183770 202118 BETAINE (CAS# 107-43-7); (M+H)+ 2957544 1228537 2239274 1798051 2242266 1543941 14413 1947580 6274204 3210731 2061399 4762270 2406211 727624 1933753 1373273 1895921 BETAINE (CAS# 107-43-7); (M+NA)+ 419282 240706 59924 80819 22924 13218 20630 40299 348727 1822 268276 40753 244672 204972 13449 BILIVERDIN (CAS# 114-25-0); (M+H)+ 6534 12199 3348 11779 9401 14825 4914 BILIVERDIN (CAS# 114-25-0); (M+NA)+ 8294 BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+H)+ 8821 1753 6606 4185 4485 5249 6915 3568 2113 BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+ 1011169 595016 758500 727367 880424 752330 648137 738808 754547 693630 758206 928454 824041 787330 975268 993280 793508 918730 365421 BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M+H)+ 1174 5811 3590 6171 1444 2076 4997 17732 1768 BOC-PRO-OH (CAS# 15761-39-4); (2M+NA)+ 3034 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+NA)+ 12704 17805 CAFFEINE (CAS# 58-08-2); (M+H)+ 4635 4352 5094 6590 8178 5439 4393 5600 3657 CAFFEINE (CAS# 58-08-2); (M+NA)+ 2168 2841 4840 7147 3490 4937 4661 1798 CALCIDIOL (CAS# 19356-17-3); (M+H)+ 4297 CALCIDIOL (CAS# 19356-17-3); (M+NA)+ 1338 3514 CARNOSINE (CAS# 305-84-0); (M+H)+ 3113 3554 3542 3661 3117 3686 3939 3639 3524 5045 4632 3534 4379 5320 4985 4107 CELLOBIOSE (CAS# 528-50-7); (M+NA)+ 338581 143485 578361 279949 307566 103008 308731 356236 230857 283194 221478 270074 175146 127617 187778 237940 183770 202118 CHOLATE (CAS# 81-25-4); (2M+H)+ 3300 78856 5207 CHOLATE (CAS# 81-25-4); (2M+H)+[-H2O] 13942 CHOLATE (CAS# 81-25-4); (2M+NA)+ 20943 562096 CHOLATE (CAS# 81-25-4); (M+NA)+ 52052 127807 188355 193073 807223 177277 158213 26242 270166 4371506 183929 31221 983447 61278 127291 172306 14756 461464 27423 CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O] 62971 41165 30498 153270 42708 69521 41993 33899 56775 21565 31612 28097 34542 38586 32791 29596 42976 41981 30480 CHOLESTEROL HYDROGEN SULFATE (CAS# 1256-86-6); M+[-HSO4] 39827 8169 16774 CHOLINE (CAS# 62-49-7); M+ 331436 252622 203899 261165 1015599 784989 75897 528897 329780 193776 263656 977361 524740 793042 83053 40797 243992 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+ 81528 194338 119910 87293 81573 52899 34208 114486 63486 121971 77863 100167 320236 27953 125334 61968 163915 120642 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+NA)+ 3748 9858 6137 3545 5271 6632 7784 14564 6984 CIS-VACCENIC ACID (CAS# 506-17-2); (M+H)+ 12724 13405 14008 25314 14455 17851 8039 4304 3492 4513 10787 18559 16358 5986 15125 12399 6348 7323 CIS-ZEATIN (CAS# 1637-39-4); (M+H)+ 3784207 4539837 4872031 5551103 5398249 5424332 6031246 4025000 5932570 6705857 4751061 4877955 4037977 4123654 4445563 4570558 4206848 5479558 4634007 CITRAMALATE (CAS# 2306-22-1); (M+H)+ 7797 15644 CITRATE (CAS# 77-92-9); (M+H)+[-H2O] 104173 CITRATE (CAS# 77-92-9); (M+NA)+ 4225 7983 22921 3666 6609 1623 CITRULLINE (CAS# 372-75-8); (M+H)+ 12871 8701 12631 9750 8508 CITRULLINE (CAS# 372-75-8); (M+NA)+ 25974 3299 19543 29510 35083 7618 3800 22650 CORTICOSTERONE (CAS# 50-22-6); (M+H)+ 15270 17221 12594 30362 CORTICOSTERONE (CAS# 50-22-6); (M+NA)+ 111923 112415 54813 284206 46548 150950 77005 68768 238823 281153 304733 225023 248291 499126 191353 204728 394461 55692 63514 CORTISOL 21-ACETATE (CAS# 50-03-3); (M+NA)+ 2123 2376 1679 4748 CORTISONE (CAS# 53-06-5); (M+NA)+ 5770 CREATINE (CAS# 57-00-1); (M+H)+ 184771 261042 312294 253688 195789 299424 267913 331771 319151 304560 CREATININE (CAS# 60-27-5); (M+NA)+ 1416 11622 11573 5355 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+H)+ 1044 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (M+H)+ 24011 19775 CYCLOPENTANONE (CAS# 120-92-3); (2M+K)+ 9783 3203 5435 5160 CYSTATHIONINE (CAS# 56-88-2); (M+H)+[-H2O] 5934 9322 6870 6265 20996 9729 CYSTINE (CAS# 56-89-3); (M+H)+ 1305 CYSTINE (CAS# 56-89-3); (M+NA)+ 5567 CYTIDINE (CAS# 65-46-3); (M+H)+ 7692 5479 CYTOSINE (CAS# 71-30-7); (M+H)+ 1845 1221 1705 2216 6003 2018 6792 CYTOSINE (CAS# 71-30-7); (M+NA)+ 17133 D-(-)-ARABINOSE (CAS# 10323-20-3); (M+NA)+ 77357 104655 65122 63847 90748 75264 49303 21316 21316 111397 93082 59665 83900 65855 45052 61311 110554 D-GALACTOSAMINE (CAS# 7535-00-4); (M+H)+ 7590 6238 44574 6496 5339 3804 3603 3847 4960 7395 9312 12255 18337 6880 9456 8530 D-GALACTOSAMINE (CAS# 7535-00-4); (M+K)+ 9120 2773 5762 5673 7064 9907 10384 11089 7289 D-GLUCOSAMINE (CAS# 3416-24-8); (M+H)+ 7590 6238 44574 6496 5339 3804 3603 3847 4960 7395 9312 14126 18337 6880 9456 8530 D-LYXOSE (CAS# 1114-34-7); (M+NA)+ 77357 63847 90748 49303 111397 59740 65855 45052 D-MANNOSAMINE (CAS# 14307-02-9); (M+H)+ 7590 6238 44574 6496 5339 3804 3603 3847 4960 7395 9312 14126 18337 6880 9456 8530 D-MANNOSAMINE (CAS# 14307-02-9); (M+K)+ 9120 2773 5762 5673 7064 9907 10384 11089 7289 D-ORNITHINE (CAS# 348-66-3); (M+H)+ 9992 9033 6335 8786 6944 8170 7956 9519 7852 13022 8089 10732 9898 7297 7383 21656 25554 8854 D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O] 338581 278425 279949 307566 103008 308731 356236 230857 283194 221478 270074 175146 127617 187778 237940 183770 202118 DAMP (CAS# 653-63-4); (M+H)+ 12375 1631 23061 61905 45163 2838 22444 19533 28239 39415 1651 DEBRISOQUIN (CAS# 581-88-4); (M+H)+ 1875 2057 DECANOATE (CAS# 334-48-5); (2M+NA)+ 77207 37145 DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+[-H2O] 13152 23218 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+H)+ 25825 30175 14317 27471 27062 24956 23081 22235 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+ 16811 51337 23811 DEOXYCYTIDINE (CAS# 951-77-9); (M+H)+ 2838 4152 1815 1748 4633 1804 1970 DEOXYURIDINE (CAS# 951-78-0); (M+H)+ 1575 2692 2442 2366 1188 DEOXYURIDINE (CAS# 951-78-0); (M+NA)+ 1917 DEPHOSPHO-COA (CAS# 3633-59-8); (M+2H)+2 3283 DEPHOSPHO-COA (CAS# 3633-59-8); (M+H)+ 18038 DGDP (CAS# 653-63-4); (M+H)+ 36349 4364 1013 23061 61905 45163 2838 22444 19533 28239 43568 1651 DGMP (CAS# 902-04-5); (M+H)+ 31900 39111 49745 63523 48191 65994 41532 42494 73014 99367 52706 29028 53808 46622 41093 59088 204984 653072 200314 DUMP (CAS# 964-26-1); (M+K)+ 1534 1441 1234 EDTA (CAS# 60-00-4); (M+H)+ 4962 EDTA (CAS# 60-00-4); (M+NA)+ 1103 ELAIDIC ACID (CAS# 112-79-8); (M+H)+ 12724 13405 14008 25175 14455 17851 8039 4304 3492 4513 10787 18559 16358 5986 15125 12399 6348 7323 ELAIDIC ACID (CAS# 112-79-8); (M+NA)+ 129004 89717 23131 117227 88261 90406 35751 11351 26125 30565 36893 118554 58089 27168 14468 78951 47487 96603 EPINEPHRINE (CAS# 51-43-4); (M+H)+[-H2O] 46977 ERYTHRITOL (CAS# 149-32-6); (M+NA)+ 67458 39849 6523 27153 16888 ESTRONE (CAS# 53-16-7); (M+NA)+ 2084 4786 4205 ETHYLMALONIC ACID (CAS# 601-75-2); (2M+NA)+[-H2O] 458368 ETHYLMALONIC ACID (CAS# 601-75-2); (M+NA)+ 20665 11428 13214 66345 39961 8757 1554 27333 25742 3702 17090 38811 3420 14449 2818 11435 FERULATE (CAS# 1135-24-6); (M+H)+ 2402 1046 FLUCYTOSINE (CAS# 2022-85-7); (M+H)+ 11571 12467 37069 12417 26280 6746 13086 FRUCTOSE (CAS# 57-48-7); (M+NA)+ 994123 1203965 1355462 435710 1323467 1099961 1016948 1109203 65030 1153001 1330867 1072254 1184341 1038470 462031 1314518 GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+H)+[-H2O] 1794 GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+NA)+ 7641 GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+H)+ 4389 7667 6883 5382 2063 2431 GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+ 144769 109407 75128 179229 144743 121832 34942 56460 195689 200122 43561 201031 147773 203311 125646 GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+[-H2O] 109113 86666 63316 94928 173047 182572 29096 35986 83439 103920 105233 63870 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+ 300717 341420 416021 339831 390875 383779 395879 250444 230824 247797 297594 461687 621552 323814 464696 438471 289978 400065 39705 GDPGLUCOSE (CAS# ); (M+NA)+ 4471 5224 1160 2494 1845 GDPMANNOSE (CAS# ); (M+NA)+ 2876 2527 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+ 96062 113645 123683 144874 138607 137252 165549 99373 160217 189753 125577 123516 94579 107675 104948 118613 106041 160343 117125 GLUCOSAMINE 6-PHOSPHATE (CAS# 3616-42-0); (M+H)+ 3716 GLUCOSE (CAS# 50-99-7); (2M+NA)+ 21050 28034 27492 30493 23438 32214 44048 20075 22721 26658 13367 23849 27233 14208 23581 23221 GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O] 338581 278425 279949 307566 192214 308731 352073 230857 283194 221478 531831 175146 266400 360590 237940 183770 479816 GLUCOSE (CAS# 50-99-7); (M+NA)+ 994123 1185207 1356809 446489 1372720 1078714 1016948 1121547 475675 1153001 1330867 1056716 26887 1184341 1038470 22706 761217 1311191 GLUCURONIC ACID (CAS# 6556-12-3); (M+NA)+ 2653 GLUTAMATE (CAS# 56-86-0); (M+H)+ 61816 116293 53076 4388 1732 1517 431713 26108 2917 GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O] 186533 252277 376036 121478 226628 260011 230356 536219 301692 287543 348917 97059 411818 304499 252084 147361 279552 384920 GLUTAMINE (CAS# 56-85-9); (M+NA)+ 26516 28188 45403 13855 34792 31435 60201 42605 57909 18749 38400 39911 37536 29802 31906 30270 42634 GLUTARATE (CAS# 110-94-1); (M+NA)+ 31052 17532 13466 39654 18040 18295 37876 10125 45122 20211 10855 16921 16595 7400 19954 22560 16944 GLUTATHIONE (CAS# 27025-41-8); (M+H)+ 732959 812760 532141 2140304 958409 1584152 1575084 885213 2167510 2359233 714129 299270 191607 1161771 1110396 1439847 1350050 5254069 503571 GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2 2148952 2558833 2100119 4850578 2647442 4230644 4050277 2846252 5496169 4939442 2003062 1126096 729987 3300794 3219740 3969811 2938121 6991997 1765410 GLYCERALDEHYDE (CAS# 367-47-5); (2M+NA)+[-H2O] 17323 8702 15375 10267 19972 GLYCINE (CAS# 56-40-6); (M+H)+ 22616 18604 13684 5142 4686 15535 11865 12993 6243 14489 7565 9528 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+[-H2O] 2196 4737 1131 4928 1015 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+ 14782 GLYCOCHOLATE (CAS# 475-31-0); (2M+H)+ 1713 1942 GLYCOCHOLATE (CAS# 475-31-0); (M+H)+ 3011 36964 GLYCOCHOLATE (CAS# 475-31-0); (M+H)+[-H2O] 3303 60888 7998 GLYCOCHOLATE (CAS# 475-31-0); (M+NA)+ 23783 25312 23500 45814 27995 249778 20816 35075 GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+ 2666 28719 44684 11812 GUANINE (CAS# 73-40-5); (M+H)+ 169026 161714 90166 130652 126436 138749 172210 137003 148048 136518 135388 160210 208626 117536 104026 295237 403612 176552 GUANINE (CAS# 73-40-5); (M+NA)+ 8654 GUANOSINE (CAS# 118-00-3); (M+H)+ 182224 120297 81178 172170 116298 178072 335716 109425 98288 104956 175142 249358 114269 374502 384379 198990 442654 558741 184853 GUANOSINE (CAS# 118-00-3); (M+NA)+ 23695 20225 6015 49071 19290 GUANOSINE 5'-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M+H)+ 4586 GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (2M+H)+ 1666 HISTAMINE (CAS# 51-45-6); (M+H)+ 8678 1653 6368 43353 5364 260931 2647 7308 15778 1866 2926 19363 7785 7250 HISTAMINE (CAS# 51-45-6); (M+NA)+ 39029 HOMOCYSTEINE (CAS# 454-29-5); (M+H)+ 7861 HOMOGENTISATE (CAS# 451-13-8); (M+H)+ 4063 11675 7128 5176 7248 11180 10546 7912 4871 2392 8219 HOMOSERINE (CAS# 672-15-1); (M+H)+ 65834 28404 34366 30063 25069 64464 1899 HOMOVANILLATE (CAS# 306-08-1); (M+H)+ 6345 6791 11128 9321 15811 12059 9137 5651 11437 6409 6700 6071 3061 HYPOTAURINE (CAS# 300-84-5); (M+H)+ 4111 9770 HYPOXANTHINE (CAS# 68-94-0); (M+H)+ 11100000 9653853 5167752 8030752 6522532 7805674 8541563 6308813 7231205 10200000 8318577 15600000 8524109 8381009 18100000 22400000 9383808 HYPOXANTHINE (CAS# 68-94-0); (M+NA)+ 4527654 4611010 3087617 3337663 3258424 3575097 3972657 3349449 2976560 2145669 4494628 3910853 4875402 4073988 3565671 5769116 5289601 4871804 INDOLE (CAS# 120-72-9); (2M+NA)+ 1850 INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+ 712986 INOSINE (CAS# 58-63-9); (M+H)+ 2496260 2157760 2213185 3149408 3545647 4051304 2831837 2247188 3166323 2923422 2642495 3266716 4236058 3327002 3892266 5003756 4343460 INOSINE (CAS# 58-63-9); (M+NA)+ 2801938 2931985 3304048 2731071 3569498 3421771 2905701 3323652 2912980 2714195 2760773 3173323 2533553 3142141 4000731 3698427 2461745 2486574 3819789 INOSINE 5'-PHOSPHATE (CAS# 131-99-7); (M+NA)+ 3105 9796 3530 3118 6179 ISOLEUCINE (CAS# 73-32-5); (M+H)+ 163854 290501 74212 356003 2509728 1302694 476621 296263 253207 488407 374943 1066457 320697 614439 676911 250778 500443 705321 1103398 ISOLEUCINE (CAS# 73-32-5); (M+NA)+ 32368 30686 14940 54147 10435 24640 15629 49135 47920 30316 59968 47124 18507 45345 81183 51386 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+H)+ 323284 384207 371652 504750 462763 480608 554622 360365 569534 619496 413871 412198 356923 361874 400771 355596 532946 397836 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+ 953929 1195783 1266111 1560219 1418968 1489302 1730256 1075519 1697644 1936271 1234418 1239459 1051265 1084871 1104622 1200990 1054778 1593676 1225586 KYNURENINE (CAS# 343-65-7); (M+H)+ 43678 47251 48101 29393 50622 47458 44121 21168 33884 46899 49470 16748 31218 51573 35356 66554 57431 105361 L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+ 63713 28404 31015 26452 25069 61538 1790 L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O] 13858 14867 12563 7606 1536 9249 5124 11980 7387 1774 21091 11135 9847 6741 15239 L-CARNITINE (CAS# 541-15-1); (M+H)+ 812141 1592092 1526445 1133497 1379886 1001008 2275663 1769749 1263405 1879531 1284385 909942 1680297 1284173 1347864 1931484 1037468 2616125 L-HISTIDINE (CAS# 71-00-1); (M+H)+ 26056 80271 90675 24477 56121 41202 22371 27452 39197 56380 44534 46044 68712 64805 49122 43819 93110 62577 107676 L-HISTIDINE (CAS# 71-00-1); (M+NA)+ 9917 13478 13823 8613 10216 10479 12304 9756 9130 15158 10930 9938 11316 12542 6677 10253 10863 13548 15505 L-METHIONINE SULFOXIMINE (CAS# 15985-39-4); (M+H)+ 1349 L-ORNITHINE (CAS# 70-26-8); (M+H)+ 9015 9033 6335 8786 6944 8170 7956 9519 7852 13022 8089 11197 9898 7297 7383 21656 25554 8854 L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+ 319315 452369 468580 492818 483191 517161 644298 362067 649676 723316 447489 469399 343528 433037 370786 428868 405507 563906 435309 L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M+H)+ 399897 423002 514898 441325 531791 640032 401072 757188 733060 434741 520011 433029 LACTOSE (CAS# 63-42-3); (M+K)+ 190031 105068 213285 214974 197152 88571 95856 227810 174181 171220 286351 89438 134232 149485 129666 272255 265485 LACTOSE (CAS# 63-42-3); (M+NA)+ 338581 143485 574015 279949 307566 103008 308731 356236 230857 283194 221478 270074 175146 127617 187778 237940 183770 202118 LANOSTEROL (CAS# 79-63-0); (M+NA)+ 1752 2253 LAUROYLCARNITINE (CAS# 25518-54-1); (M+H)+ 7007 10410 14879 75220 34605 45950 22442 20028 10095 32059 5371 11309 8210 7763 58955 27117 5466 5319 LAUROYLCARNITINE (CAS# 25518-54-1); (M+NA)+ 6800 41989 32670 32536 3749 21736 8102 5783 9022 5340 37245 22551 LEUCINE (CAS# 328-39-2); (M+H)+ 163854 290501 74212 356003 2509728 1348133 476621 296263 253207 488407 374943 1066457 320697 334029 1744555 680119 500443 733331 1103398 LEUCINE (CAS# 328-39-2); (M+NA)+ 32368 30686 42360 19550 10435 24640 15629 27837 47920 30316 59968 47124 18507 45345 81183 31296 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+ 7857 3206 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O] 8786 5531 6536 1324 15705 6873 2759 1565 10035 3216 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+NA)+ 23056 37390 28544 46756 16691 38022 18871 30728 23073 8125 29755 5038 10394 16531 LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+ 34976 27565 34680 22030 15579 32903 15107 37137 LOPERAMIDE (CAS# 34552-83-5); (M+H)+ 9655 6546 LUMICHROME (CAS# 1086-80-2); (M+H)+ 18553 11329 10264 29424 25399 22152 19306 13534 13789 16724 16118 17196 23042 16218 20344 15725 16070 38311 19220 LUMICHROME (CAS# 1086-80-2); (M+NA)+ 57150 45594 43927 93070 85631 81906 65369 49004 42938 56708 51604 50289 77337 52345 64724 48908 50313 102070 70646 LYSINE (CAS# 56-87-1); (M+H)+ 57482 52960 36650 48810 40988 44718 44809 10782 48287 46347 74722 47198 71380 62251 38987 42306 112189 148151 57374 LYSINE (CAS# 56-87-1); (M+NA)+ 4641 13508 MALEIMIDE (CAS# 541-59-3); (M+H)+ 1076 1176 1696 MALTOSE (CAS# 69-79-4); (M+NA)+ 338581 143485 578361 279949 307566 103008 308731 356236 230857 283194 221478 270074 175146 127617 187778 237940 183770 202118 MANNITOL (CAS# 69-65-8); (M+NA)+ 7641 MELIBIOSE (CAS# 585-99-9); (M+K)+ 190031 105068 213285 214974 197152 88571 95856 227810 174181 171220 286351 89438 134232 149485 129666 272255 265485 MELIBIOSE (CAS# 585-99-9); (M+NA)+ 338581 143485 578361 279949 307566 103008 308731 356236 230857 283194 221478 270074 175146 127617 187778 237940 183770 202118 METHIONINE (CAS# 63-68-3); (M+H)+ 3309617 3242242 1720243 2659773 2480559 2730052 3481027 2746176 3006697 2755942 3263144 4067730 2176359 2061792 6036999 8054845 3521100 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)+ 3499 3211 2925 4483 4547 32497 55531 151834 2380 METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+ 145672 124495 152039 94713 68048 82305 64548 113169 73231 58379 64206 120696 111512 120615 59786 65758 72108 83420 61699 METHYLMALONATE (CAS# 516-05-2); (M+NA)+ 173099 161813 207259 286944 269349 289146 105850 161934 208638 283563 67853 66853 246483 208599 270672 57899 MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M+NA)+ 15876 8348 18018 18717 21826 22776 MYO-INOSITOL (CAS# 87-89-8); (M+NA)+ 464902 500134 574004 435706 570066 409037 531178 20296 463386 718431 445189 1072254 14297 476674 540461 22706 462031 477210 N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+ 5994 5240 7089 4275 7581 6052 5256 14655 3750 4388 5835 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+ 8779 17015 15426 10233 17681 9192 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+[-H2O] 15694 9719 26616 14953 31538 5528 23548 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+NA)+ 7478 1370 6994 4552 1031 10167 2312 10113 N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+H)+ 8779 17015 15426 10233 17681 9192 N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+NA)+ 7478 1370 6994 4552 1031 10167 2312 10113 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+H)+ 1552 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+NA)+ 2600 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+ 28235 35595 13199 30322 15628 15319 40894 34366 78046 20568 15024 16701 56951 10490 32411 21682 42145 6627 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+[-H2O] 8971 10283 4625 8943 4717 11134 4089 11672 23888 2555 18626 10281 4970 8857 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+NA)+ 81925 107380 102522 46531 125079 130971 266093 57551 36436 175721 112611 67605 100349 33736 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+ 40999 39565 18498 44171 35828 44677 43619 35302 49705 51767 30398 28004 23100 45236 27898 33058 41504 62288 22844 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+[-H2O] 14147 12893 5999 13456 11703 15144 14135 15649 15800 13098 9745 11648 21178 6087 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+ 152406 132271 64976 150091 120036 155577 150692 115663 172612 179451 106295 94440 82819 156388 92288 124525 146593 235462 77406 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+ 9709 116293 1626 53076 4330 3542 1497 431713 26108 2917 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O] 60852 89121 379758 86774 90972 132496 58729 244579 184913 210125 100912 102459 148577 145257 80291 147361 188506 142263 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+NA)+ 10070 9539 1081 3691 4306 5909 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+ 37356 20575 29861 46234 13299 58321 40692 28159 55262 26129 36841 54641 37342 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+H)+[-H2O] 2728 6132 10308 4940 15187 3010 7992 3629 5331 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+NA)+ 7530 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+H)+ 11965 11604 17910 39039 38398 28681 45756 23538 66968 6161 10978 15479 12728 6730 22543 21000 16414 26121 16367 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+ 48782 55954 79351 17319 203010 149088 177504 104655 293316 459777 49711 83008 59970 42504 69085 112438 68575 125448 81887 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+H)+ 7412 20999 12857 9444 16276 15614 18855 8539 3471 7926 12313 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+ 11368 15129 16825 50620 42570 34466 41668 38942 33183 57314 22434 16615 12480 7369 12940 28248 16155 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+ 8779 17015 6463 15426 10233 17681 9192 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+[-H2O] 15694 9719 26616 14953 31538 5528 23548 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+NA)+ 7478 1370 6994 4552 1031 10167 2312 10113 N-ACETYLGLYCINE (CAS# 543-24-8); (M+NA)+ 3542 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+H)+ 19795 10826 38485 51287 14011 21836 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+NA)+ 1098 2038 1435 1732 6514 2080 N-ALPHA-ACETYL-L-ASPARAGINE (CAS# 4033-40-3); (M+NA)+ 4697 7409 4443 N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+ 30346 31508 123952 29066 10994 23959 10768 21488 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+ 5900 5609 6314 14451 9606 9480 10283 7545 8960 9629 5806 7374 9363 6879 8396 5786 8975 12237 7557 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+ 16529 16563 39113 24157 26242 27894 21588 25466 22116 22516 25598 19125 21399 33495 22685 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+ 61816 116293 1626 53076 4437 3542 1650 431713 26108 2917 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+NA)+ 10070 1187 3691 4306 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+H)+[-H2O] 16317 13129 5595 37230 18410 5986 5875 10021 13327 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+[-H2O] 1521 N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+ 2012 5798 3799 9152 3267 3986 3486 4388 42015 19119 44122 28411 N-NITROSODIETHANOLAMINE (CAS# 1116-54-7); (M+NA)+ 3399 9605 10206 1895 2259 2583 8261 N-OLEOYLGLYCINE (CAS# 2601-90-3); (M+H)+ 2540 N-OLEOYLGLYCINE (CAS# 2601-90-3); (M+NA)+ 7367 7614 6728 NAD (CAS# 53-84-9); (M+2H)+2 9924 3100 14417 NAD (CAS# 53-84-9); (M+H)+ 6361 3936 8018 24884 8460 9309 14310 4383 6503 20598 4687 4163 7867 6779 5384 15094 20030 NAD (CAS# 53-84-9); (M+NA)+ 1818 1167 1709 NICOTINAMIDE (CAS# 98-92-0); (M+H)+ 21100000 18000000 19800000 34400000 28500000 29400000 24900000 26800000 24200000 28300000 17300000 19000000 15900000 27200000 23000000 21800000 31400000 25400000 NICOTINAMIDE MONONUCLEOTIDE (CAS# 1094-61-7); (M+H)+ 2087 NICOTINATE (CAS# 59-67-6); (M+H)+ 8874 6093 10148 7973 5611 1382 16667 4727 NONANOATE (CAS# 112-05-0); (M+NA)+ 34917 43084 25547 NORLEUCINE (CAS# 327-57-1); (M+H)+ 296481 290501 74212 380379 2509728 1348133 400634 260010 453568 488407 374943 260056 320697 293035 1744655 680119 500443 704789 1103398 NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O] 11800000 10000000 6756497 12500000 11100000 11500000 13600000 10900000 13300000 13500000 14600000 10300000 11800000 11900000 8990810 8228999 20500000 27100000 12800000 NORVALINE (CAS# 6600-40-4); (M+H)+ 2408881 2335484 2239274 1798051 2826022 1691823 2610519 6274204 7682012 2736251 4762270 4577699 3137344 3508823 9128675 1895921 NORVALINE (CAS# 6600-40-4); M+[-CO2H] 2295154 1227695 1792330 1518217 O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+ 113210 110477 1936917 604163 1020381 598390 159658 241402 435709 165484 265096 282169 O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M+H)+ 1656 O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M+H)+ 11249 13817 9602 15801 14124 6619 30288 7997 18203 OCTACOSANOIC ACID (CAS# 506-48-9); (M+H)+ 1059 OLEAMIDE (CAS# 301-02-0); (M+H)+ 1244 5692 1026 OLEIC ACID (CAS# 112-80-1); (M+H)+ 3008 1123 OLEIC ACID (CAS# 112-80-1); (M+NA)+ 363047 475394 460919 267108 355583 287062 448342 536765 383651 550643 489111 368094 158487 743371 481575 471795 532982 573512 692967 OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M+H)+[-H2O] 1658 OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M+NA)+ 15001 16100 27346 OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+ 103444 122426 45152 69088 38531 63767 84362 105009 454483 186212 89444 62310 87020 912891 160881 253974 75111 104908 34557 OROTATE (CAS# 65-86-1); (M+H)+ 1457 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2 2148952 2558833 2100119 4850578 2647442 4230644 4050277 2846252 5496169 4939442 2003062 1126096 729987 3290310 3219740 3969811 2938121 6991997 1765410 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+ 732959 812760 532141 2137920 958409 1584140 1575084 885213 2167510 2359233 714129 299270 191607 1161771 1110396 1439708 1350050 5254069 503571 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (2M+H)+ 1630 PALATINOSE (CAS# 343336-76-5); (M+NA)+ 338581 143485 578361 279949 307566 103008 308731 356236 230857 283194 221478 270074 175146 127617 187778 237940 183770 202118 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+ 14373 20957 18122 96736 31744 59582 33238 16458 14471 16707 10509 8930 11828 15908 29121 27535 11538 9512 4211 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+NA)+ 7509 13401 10840 71851 22490 43753 21983 10675 9287 10042 7153 6146 8938 10686 19534 20647 3901 PANTOTHENATE (CAS# 79-83-4); (M+H)+ 326737 338560 310083 721198 560172 573340 152527 197977 233339 308363 784037 551506 513181 727899 844191 642648 354635 1057225 368466 PANTOTHENATE (CAS# 79-83-4); (M+NA)+ 399704 406890 383083 920237 718033 721328 176680 233851 281086 394281 1011831 699037 639512 914335 1116068 818215 439355 1419177 446612 PARAXANTHINE (CAS# 611-59-6); (M+NA)+ 226714 395442 250007 282041 352376 264111 5559 259879 218076 364462 291432 213663 150942 127173 258212 250828 242666 305034 538273 PENICILLAMINE (CAS# 52-67-5); (2M+H)+[-H2] 1157 PHENYL ACETATE (CAS# 122-79-2); (M+H)+ 1233 3622 2764 12016 8624 7964 8356 5074 9954 6326 16161 9910 PHENYLACETIC ACID (CAS# 103-82-2); (M+H)+ 1502 1278 3634 2813 12016 8624 4812 6497 5114 6178 6357 12080 9981 PHENYLALANINE (CAS# 63-91-2); (M+H)+ 11800000 10000000 6756497 12500000 11100000 11500000 13600000 10900000 13300000 13500000 14600000 10300000 11800000 11900000 8990810 8230186 20500000 27100000 12800000 PHENYLALANINE (CAS# 63-91-2); (M+NA)+ 554132 485371 331519 584670 520014 541849 651501 520445 643716 638888 688957 502478 565852 550151 427231 394594 1002523 1387387 615196 PHENYLEPHRINE (CAS# 59-42-7); (M+H)+[-H2O] 1331 PHENYLETHANOLAMINE (CAS# 7568-93-6); (M+H)+ 1565 1156 PHENYLPYRUVATE (CAS# 156-06-9); (M+NA)+ 1363 5702 4360 6929 3223 1084 2290 PHTHALATE (CAS# 88-99-3); (M+NA)+ 2532 2029 1670 2653 4998 PICOLINIC ACID (CAS# 98-98-6); (M+H)+ 9014 5979 10148 7973 5611 1382 16667 4727 PINITOL (CAS# 10284-63-6); (M+NA)+ 4061 2989 3499 2515 3211 2925 4483 4547 32497 2380 PIPECOLATE (CAS# 535-75-1); (M+H)+ 21106 19959 63978 16838 15800 20961 30513 25151 21463 17252 908387 41053 55870 87618 PIPECOLATE (CAS# 535-75-1); (M+NA)+ 2134 PORPHOBILINOGEN (CAS# 487-90-1); (M+H)+ 20415 PORPHOBILINOGEN (CAS# 487-90-1); (M+NA)+ 1948 1048 1998 PREGNENOLONE (CAS# 145-13-1); (M+NA)+ 5907 PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+H)+ 20488 16094 29612 21564 12620 10646 PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+H)+[-H2O] 55670 PROGESTERONE (CAS# 57-83-0); (M+H)+ 1278 PROGESTERONE (CAS# 57-83-0); (M+NA)+ 1057 7745 PROLINE (CAS# 147-85-3); (M+H)+ 7604 322910 3531 242636 261715 75424 117246 97199 320674 430360 8950 228862 253612 321155 113898 162586 247953 272153 918304 PROLINE (CAS# 147-85-3); (M+NA)+ 6223 2649 2835 2322 3787 7912 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+H)+ 48673 274771 164315 70058 122990 274637 50322 187652 105530 172349 83241 171017 85274 249114 39477 84295 16824 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+H)+[-H2O] 4267 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+NA)+ 18331 28604 22533 21699 43858 14216 10509 47019 24538 17206 64268 16678 52034 64484 94943 35175 18233 PROTOPORPHYRIN (CAS# 553-12-8); (M+H)+ 8318 7296 44068 10302 18935 6884 16619 19655 17918 13371 PTERIN (CAS# 2236-60-4); (M+H)+ 7068 3679 6463 5933 3974 6170 2478 PURINE (CAS# 120-73-0); (M+NA)+ 2786 3556 PYRIDOXAL (CAS# 66-72-8); (M+H)+[-H2O] 26682 14786 15961 16973 25206 7322 23283 10026 17993 14396 15489 13855 11027 20703 41838 11811 PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (2M+H)+ 1169 PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (M+H)+ 1462 QUINATE (CAS# 77-95-2); (M+H)+ 5919 5318 9839 QUINOLIN-2-OL (CAS# 59-31-4); (M+NA)+ 1542 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+H)+[-H2O] 1643 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+ 62370 52375 39916 42538 39260 103381 46799 45076 44499 108059 38080 62809 48296 76157 42123 RAFFINOSE (CAS# 512-69-6); (M+K)+ 277263 216268 245415 357563 298609 302955 235991 277360 236948 285583 288700 288929 101160 316708 300119 318075 499576 311551 RAFFINOSE (CAS# 512-69-6); (M+NA)+ 552430 601405 823008 485802 529128 556043 440740 466443 325181 377396 705447 832300 936987 190888 603039 722634 552379 700162 944261 RIBITOL (CAS# 488-81-3); (M+H)+ 1375 RIBITOL (CAS# 488-81-3); (M+NA)+ 2286 RIBOFLAVIN (CAS# 83-88-5); (M+H)+ 12508 9755 4974 8622 12256 13091 9993 17078 13432 15468 23570 14752 18056 25926 21779 17657 30960 82037 8513 RIBOFLAVIN (CAS# 83-88-5); (M+NA)+ 9895 25060 28336 21205 36496 28874 44356 32193 41113 52286 45783 36991 53289 110704 18044 RIBOSE (CAS# 50-69-1); (M+K)+ 3832 RIBOSE (CAS# 50-69-1); (M+NA)+ 77357 104655 65122 63847 90748 75264 49303 21316 21316 111397 93082 59145 83900 65855 45052 61311 110554 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+ 65559 45729 60839 201504 87487 115394 147108 53266 154894 121959 62426 71791 94857 110831 171854 110997 511819 65776 S-ADENOSYLMETHIONINE (CAS# 29908-03-0); (M+H)+ 1572 3134 1981 S-HEXYL-GLUTATHIONE (CAS# 24425-56-7); (M+H)+ 1197 SARCOSINE (CAS# 107-97-1); (M+H)+ 165433 171213 192036 144159 165336 136666 41093 119893 193462 12579 121010 22827 20076 32053 SEBACIC ACID (CAS# 111-20-6); (M+NA)+ 2796 5222 8234 4232 SERINE (CAS# 56-45-1); (M+H)+ 10335 11730 7297 6135 8638 10517 12992 10159 11095 11187 10107 12976 16282 5670 8987 22207 26945 13690 SHIKIMATE (CAS# 138-59-0); (M+H)+[-H2O] 1806 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+ 640024 906999 1619592 1521178 1473056 950103 1131540 1671423 3246210 1607469 798068 2156966 610058 894256 768913 1695814 1401770 SPERMIDINE (CAS# 124-20-9); (M+H)+ 5321 27319 10834 1486 1589 3709 2267 SPHINGANINE (CAS# 764-22-7); (M+H)+ 3667 108072 41216 19956 3551 1167 SPHINGANINE (CAS# 764-22-7); (M+NA)+ 176936 60864 SPHINGOSINE (CAS# 123-78-4); (M+H)+ 41383 25893 37375 326158 50410 120553 46670 27560 25159 15630 24324 44767 20770 23325 30032 12360 29870 34401 14209 SPHINGOSINE (CAS# 123-78-4); (M+H)+[-H2O] 15858 10374 99121 18375 35163 14337 5942 8923 6859 12725 4965 SPHINGOSINE (CAS# 123-78-4); (M+NA)+ 109037 768117 121261 282661 122155 116768 80753 STACHYOSE (CAS# 54261-98-2); (M+K)+ 108040 76773 93694 133996 111400 117520 79016 86224 80066 93413 109561 96060 84822 24707 105687 98743 132055 197636 113115 STACHYOSE (CAS# 54261-98-2); (M+NA)+ 171430 161425 218406 139831 169128 166384 199271 200175 103133 164349 179945 211611 174411 64808 153540 180618 163029 188652 218032 SUBERIC ACID (CAS# 505-48-6); (M+NA)+ 33536 17855 35782 27851 56479 23627 34966 77140 38760 30942 39110 41494 25191 29887 33717 SUCROSE (CAS# 57-50-1); (M+NA)+ 338581 278425 578361 279949 307566 103008 308731 356236 230857 283194 221478 531831 175146 127617 187778 237940 183770 202118 TAURINE (CAS# 107-35-7); (M+K)+ 39812 71692 66212 55674 58076 58363 70061 48081 67937 69255 57813 49688 64868 38815 85392 TAURINE (CAS# 107-35-7); (M+NA)+ 76057 170051 153387 94051 116476 137267 106267 90847 57843 115220 153221 136250 112713 128170 100867 76397 156147 TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+H)+ 4066 4841 4335 6129 1656 1889 5589 TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+NA)+ 14519 242764 51558 40993 1191755 205698 388451 TAUROCHOLATE (CAS# 81-24-3); (M+H)+[-H2O] 2524274 1487869 TAUROCHOLATE (CAS# 81-24-3); (M+NA)+ 16300000 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+ 1639 11642 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+NA)+ 5962 THEOBROMINE (CAS# 83-67-0); (M+NA)+ 199057 110740 546076 309386 275963 226851 54046 108111 187425 178357 242365 215479 209392 93221 199314 445762 162710 179845 269711 THEOPHYLLINE (CAS# 58-55-9); (M+NA)+ 225822 378632 248679 398086 355990 264111 213454 260821 216794 366084 275941 192575 238226 127180 258212 249585 241040 305755 544086 THIAMIN (CAS# 59-43-8); M+ 192656 72554 207922 47286 87067 48381 98780 140005 193016 110831 89753 261806 124240 91624 63971 162593 88175 325727 THIAMIN (CAS# 59-43-8); M+[-C6H9NOS] 13508 15386 27733 10865 20465 11698 20982 31024 11627 25671 11628 20283 12902 10924 21069 15523 12640 21665 66591 THIAMIN MONOPHOSPHATE (CAS# 532-40-1); (M+H)+ 2258 3519 2236 2178 2896 2223 THREONINE (CAS# 72-19-5); (M+H)+[-H2O] 13858 18888 4689 7606 16257 3580 15385 22569 7387 1774 16464 20058 11378 11135 3238 31254 42984 20561 THROMBOXANE B2 (CAS# 54397-85-2); (M+H)+[-H2O] 48673 274771 164315 70058 122990 274637 50322 187652 105530 172349 83241 171017 85274 249114 39477 84295 16824 THROMBOXANE B2 (CAS# 54397-85-2); (M+NA)+ 81646 THYMIDINE (CAS# 50-89-5); (M+NA)+ 10099 18997 6802 4569 12339 7221 19123 14829 9665 5805 5827 8761 THYMIDINE 5'-MONOPHOSPHATE (CAS# 365-07-1); (2M+H)+ 26479 27397 21584 31875 34082 28151 14273 17665 15644 30078 19016 13285 13058 27609 28973 34814 15966 10324 THYMINE (CAS# 65-71-4); (M+H)+ 1970 3099 10388 3949 6301 THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (M+NA)+ 2597 59299 27524 51811 45573 176312 TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M+H)+ 145925 172604 169312 38091 59433 52231 TRANS-ACONITATE (CAS# 4023-65-8); (M+NA)+ 9004 11583 8270 7273 6286 12117 11368 8541 4686 14139 TRICARBALLYLIC ACID (CAS# 99-14-9); (M+H)+[-H2O] 4542974 4611010 3087617 3337663 3258424 3574225 3972657 3348525 2975691 2145669 4756830 4494628 3906802 4875402 4073988 3564710 5782308 5289601 4871804 TRICARBALLYLIC ACID (CAS# 99-14-9); (M+NA)+ 1704 TRIMETHYLAMINE (CAS# 75-50-3); (M+H)+ 2039 13498 TRYPTOPHAN (CAS# 73-22-3); (M+H)+ 1744164 1719870 2270391 1907045 2016421 2342581 1566382 2392356 2230831 1602468 1909085 1678279 1625974 1521191 3467062 5067010 1669758 TRYPTOPHAN (CAS# 73-22-3); (M+NA)+ 175331 171119 234393 200389 202790 248744 150792 233412 163522 191862 167910 168236 161803 371649 541272 TYRAMINE (CAS# 51-67-2); (M+H)+ 1536 TYROSINE (CAS# 60-18-4); (M+H)+ 5463432 4873753 3552776 5981501 5550751 5085678 6407045 4823760 5903234 7627527 4690498 5178481 4998241 4182660 3601294 9488685 13500000 5416853 TYROSINE (CAS# 60-18-4); (M+NA)+ 324557 324630 310100 351194 290049 368381 346702 311810 354600 346787 327936 326731 261445 384406 388368 UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+H)+ 1278 UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+NA)+ 2145 2406 UNK_100.0012@0.53250015 8490 4193 11173 34608 14721 17289 13958 12860 9858 17768 5645 9618 7046 10403 UNK_1003.3744@7.5796385 24647 17697 10576 28512 19005 22044 14865 19959 15517 12865 15382 8139 6614 27696 14988 12022 4441 40793 14165 UNK_1012.6065@22.283566 69314 97931 110351 104521 105959 116317 131162 76986 111154 135036 106833 106909 91397 82332 95820 84778 116447 94730 UNK_1014.2231@1.3653927 44743 70891 26742 52308 49517 38772 21181 19172 8212 42360 61009 37405 40316 45862 52171 54147 66106 55470 35887 UNK_1018.4737@18.57567 8120 43155 47861 48663 170449 53862 4772 119687 118711 11679 11173 138761 346798 101183 2976 UNK_1018.4744@18.411005 447429 UNK_102.0473@2.5232008 96955 71602 49166 90723 87495 84942 99844 80457 103155 103204 109937 84522 83915 86150 72615 69950 253844 87175 UNK_1028.6115@22.295206 96100 57426 67037 329224 106214 156100 76987 28316 70108 41843 62145 92527 75014 42184 60428 41765 66980 48610 33745 UNK_1029.3856@5.7713466 1049 1365 UNK_103.0466@0.9978467 259213 245445 137228 199464 208878 222234 304021 173172 162976 UNK_103.1003@7.040995 818599 285074 255932 640984 1053388 785119 77950 256625 528897 328783 143283 217441 262095 977987 524923 794097 78633 81401 242626 UNK_104.0629@16.454983 52112 75050 92376 80561 88555 39387 45813 23602 39315 77306 77478 70157 58568 42146 67632 76191 65673 79095 34139 UNK_1046.5773@22.321724 8283 UNK_1046.5784@22.525627 2933 UNK_1046.7095@23.10759 12981 24966 17974 57449 19902 32797 95236 46318 22362 41292 27939 27894 30003 11165 41350 38932 60266 UNK_1051.5507@4.8326254 1632 UNK_1052.6025@22.311832 50399 12183 UNK_1052.6074@21.993088 14968 2156 UNK_1052.6174@22.152737 17925 12977 25875 28609 17972 15294 20464 14133 9519 20674 12026 UNK_1054.492@18.419 638241 UNK_1054.4946@18.564909 13913 41041 40802 60470 195906 56104 132957 125462 47382 23915 177901 383297 117266 UNK_1054.6106@22.292078 128929 97374 105831 203836 128138 160796 119746 110487 104622 118212 110617 97589 56754 98137 89227 89737 108462 79002 UNK_1054.6158@22.116468 10845 UNK_1056.5544@22.076677 12499 13275 7770 28608 25042 28179 6577 11213 28985 32198 10940 19737 11357 5183 1955 7834 UNK_1056.6289@22.290518 54698 69501 86429 95087 104649 52835 87624 90013 98389 88080 57472 70204 73041 68311 90724 71451 UNK_1058.5736@22.085533 36542 26693 42177 59802 49034 55050 22796 11247 18777 13264 62229 49601 21971 35470 39919 17141 23564 UNK_1059.56@8.162786 1351 UNK_1066.5735@22.167143 7071 UNK_1066.5844@22.288681 54816 35964 6107 10555 62132 45446 46389 47063 35148 42111 31541 42802 UNK_1066.6228@19.805977 52117 62941 76145 81702 85806 77875 99689 45768 87418 104615 66864 70818 50017 53297 55850 65920 56297 74929 62182 UNK_1076.6117@22.099014 181962 158408 213553 364485 299109 311949 105564 32602 24393 86541 195954 318171 348412 60773 173155 26503 73893 115158 110146 UNK_1080.5541@22.104528 16395 23402 24024 25708 30867 15904 9391 16945 34292 25174 21747 20002 UNK_1080.6384@22.390675 274399 UNK_1080.6447@22.100658 5547552 6096927 6736921 7662564 5496089 7794693 4255134 UNK_109.0075@1.0016028 28635 36387 31586 17655 UNK_1090.5099@15.868079 156788 639792 355133 689554 2651369 589489 616595 282212 1178542 1458544 1024305 85904 3490723 186394 782242 3041519 1433126 57967 UNK_1096.5282@18.584412 1380380 3805745 4777303 5175649 11300000 4237828 1425211 887048 10500000 6462794 3135967 1190040 24700000 2418356 11100000 19600000 666022 5998762 872787 UNK_1096.5302@15.74847 6209892 12100000 UNK_1096.5305@15.856942 1231684 3858371 1979675 3433625 2319865 4280449 1841842 5499268 4298722 5877319 884918 1348698 3828913 9995368 5062323 UNK_1096.5948@22.202145 1576 2243 1542 1697 8507 3691 UNK_1096.6073@21.979261 3960 UNK_1097.3817@7.170186 49445 41512 15283 8962 13919 14384 24374 18868 24295 14948 49272 28172 30735 54196 15411 15020 121713 113896 29997 UNK_1097.5686@8.606559 1378 UNK_1100.6105@21.95683 13957 UNK_1100.6132@21.965296 7900 UNK_1100.613@22.074867 74449 84749 163789 60427 128923 65316 17358 28748 84362 153399 33175 62014 21074 19737 UNK_1100.6165@22.03018 97066 108382 47944 112104 79985 43894 19053 15848 35123 53021 40021 33186 49058 36882 116919 17102 32744 77408 UNK_1100.6708@22.279255 64831 68288 118201 100825 109420 83269 94096 85189 59074 61981 65193 91768 UNK_1104.7509@23.19732 14408 25182 18247 55975 22283 33956 111178 15843 56640 26286 45827 29244 27794 31780 12338 51076 48798 66608 17292 UNK_1108.5103@7.2109747 1509 UNK_111.0801@0.53894496 10529 1919 5494 52917 6571 299980 3079 8681 18015 3160 4004 22322 8418 8287 UNK_1110.3818@1.7296333 54748 20886 10767 27168 18287 19046 26779 70507 48691 47007 30272 30079 107221 111149 35478 UNK_1110.481@15.878734 612236 705826 577721 1183614 953836 116139 3530036 208552 3183843 45939 107807 UNK_1112.4941@18.577442 99013 324975 386812 474714 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87441 46285 71536 96019 164215 141382 120376 110307 77704 UNK_991.551@24.805445 81135 31518 27843 63180 45946 26971 45856 50066 56550 UNK_991.5526@24.951654 21151 31867 48037 63783 65806 102395 174539 156756 125183 83384 82560 UNK_992.6268@22.84307 37236 32669 36099 47799 39025 43186 34764 21852 19954 22571 32630 46069 73814 31896 47585 45871 26305 36259 3414 UNK_992.8309@26.56798 41513 36567 42374 73592 71837 86184 35528 UNK_992.8324@26.836782 22507 14900 2093 UNK_992.8347@26.567621 41166 42374 73700 71837 86069 35330 UNK_992.8349@26.869953 22183 24191 14900 2093 UNK_993.5626@25.24052 16430 9824 3790 UNK_993.5674@25.432632 166588 62882 103596 110410 138431 71524 76235 92981 82220 27505 53086 54541 41298 69982 81021 45375 UNK_993.569@25.43311 156804 62882 92761 100920 149868 70743 30791 79641 92588 96257 29507 52895 54541 40729 79636 55955 45455 UNK_994.4852@23.58862 6450 UNK_996.4999@24.111893 10454 12467 15422 30644 19600 15296 14485 10919 12781 16133 8965 16361 24425 7805 15485 21454 UNK_996.6361@22.732576 34352 61111 48320 29262 46535 40148 28860 15619 12004 20705 35981 50406 62870 50423 87439 78863 31843 44570 34546 UNK_996.6686@22.924547 47169 36893 41615 61872 46773 55182 19627 4609 31300 54933 52544 20478 52339 46172 18170 18545 UNK_997.4971@22.434261 2839 4592 10937 4160 6576 2021 7397 11052 1653 URACIL (CAS# 66-22-8); (M+H)+ 59134 76910 47304 85107 54441 65875 42674 41401 111208 31994 10837 75833 63630 112403 47036 84741 59454 URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M+H)+ 1457 URATE (CAS# 69-93-2); (M+H)+ 50005 72471 55989 199230 120515 60206 233622 534375 380790 50436 192478 76186 181819 189521 76389 URIDINE (CAS# 58-96-8); (M+H)+ 454868 608194 365941 583149 478404 502519 397593 356479 355782 514733 554151 406350 452073 543149 507726 539170 576298 605772 434851 URIDINE (CAS# 58-96-8); (M+NA)+ 4167448 5614022 4101834 4036927 4603913 3978891 3263760 3564577 2709288 3852515 4561170 4181277 4024392 3878335 4727372 4879549 4394716 1851811 4308908 URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (2M+H)+ 1033 URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (2M+NA)+ 1235 URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M+H)+ 8849 11899 12068 9072 16001 14222 11257 22661 34493 15942 10543 15994 10605 9570 13894 7845 6923 UROCANATE (CAS# 104-98-3); (M+NA)+ 17804 20240 17649 17651 34163 19740 29267 17685 51961 URSODIOL (CAS# 128-13-2); (M+NA)+ 15248 51337 23811 VALINE (CAS# 72-18-4); (M+H)+ 2408881 2335484 2239274 1798051 2826022 1691823 2610519 6274204 7682012 2736251 4762270 4577699 3137344 3508823 9128675 1895921 VALINE (CAS# 72-18-4); (M+NA)+ 419282 240706 228345 401768 302078 265867 460637 189583 348727 1822 428712 209610 219659 244672 204972 149942 XANTHINE (CAS# 69-89-6); (M+H)+ 3450852 3223761 2485281 3061668 2807150 3244134 3234487 3368933 4254042 2647525 4188756 3935270 4533658 3454979 3651305 5057625 6022172 4474238 XANTHOSINE (CAS# 146-80-5); (M+H)+ 96379 113389 117807 103688 150082 131978 98506 160907 308198 258056 247006 169208 316483 131719 109044 228332 257826 525247 127596 XANTHOSINE (CAS# 146-80-5); (M+NA)+ 109821 119517 113751 140480 148629 160340 222129 170455 255106 163614 128881 219726 257574 433231 128095 XANTHURENIC ACID (CAS# 59-00-7); (M+H)+ 1650 7608 4756 4908 3982 6885 6796 5798 6089 8015 5995 3954 7631 4780 4297 7399 4545 11399 2808 ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+ 3784207 4539837 4872031 5551103 5398249 5424332 6031246 4025000 5932570 6705857 4751061 4877955 4037977 4123654 4445747 4570558 4206848 5479558 4634007 metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type (-)-SALSOLINOL (CAS# 27740-96-1); (M+H)+ 179.0937 1.289 7157331 (S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M+H)+ 198.0659 0.858 440473 (S)-DIHYDROOROTATE (CAS# 5988-19-2); (M+H)+ 158.0315 0.707 1149667 1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+ 101.0473 0.954 5460234 1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+ 281.1127 3.148 27476 1-METHYLADENOSINE (CAS# 15763-06-1); (M+NA)+ 281.1111 3.209 27476 1-METHYLNICOTINAMIDE (CAS# ); M+ 137.0718 0.66 457 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+ 356.2898 22.678 5283468 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O] 356.2901 22.805 5283468 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+ 356.2936 22.703 5283468 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M+NA)+ 188.1408 13.851 6991989 11-DEOXYCORTISOL (CAS# 152-58-9); (M+H)+ 346.2111 15.388 440707 11-DEOXYCORTISOL (CAS# 152-58-9); (M+NA)+ 346.2147 15.39 440707 16:0 LYSO PC (CAS# 17364-16-8); (M+H)+ 495.3328 22.296 460602 16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+ 495.333 22.293 460602 16:0-18:0 PC (CAS# 59403-51-9); (M+H)+ 761.5893 25.561 18631368 16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+ 761.5962 25.537 18631368 18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+ 481.3157 22.669 9547068 18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+ 481.3191 22.666 9547068 2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE (CAS# 1032-65-1); (M+NA)+ 307.0558 1.196 13945 2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+ 267.0977 1.48 187790 2'-DEOXYINOSINE (CAS# 890-38-0); (2M+NA)+ 252.0858 2.09 65058 2'-DEOXYINOSINE (CAS# 890-38-0); (M+NA)+ 252.0877 2.071 65058 2-AMINOBUTANOATE (CAS# 2623-91-8); (M+H)+ 103.0628 0.722 21889526 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+NA)+ 164.0684 0.733 439268 2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M+NA)+ 118.0634 3.529 853180 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M+NA)+ 150.0345 3.188 11427 2-HYDROXYBUTYRATE (CAS# ); (M+NA)+ 104.0481 1.671 11266 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+NA)+ 146.059 3.553 12046 2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2O] 87.0692 0.833 9023 20:0 LYSO PC (CAS# 108341-80-6); (M+H)+ 551.3958 23.045 24779473 20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+ 551.3975 23.011 24779473 24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+H)+ 814.6946 27.869 44260127 24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+ 814.6949 27.832 44260127 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+NA)+ 182.0589 3.811 9378 3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+H)+[-H2O] 172.0375 0.973 439774 3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+NA)+ 172.0373 1.301 439774 3-DEHYDROXYCARNITINE (CAS# 407-64-7); (M+H)+ 145.1091 0.695 725 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)+[-H2O] 162.0543 1.694 1662 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+NA)+ 162.0517 1.558 1662 3-HYDROXYBENZYL ALCOHOL (CAS# 620-24-6); (M+H)+ 124.0519 5.69 102 3-HYDROXYKYNURENINE (CAS# 2147-61-7); (M+H)+ 224.0816 1.283 11811 3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M+H)+ 152.0461 8.772 12122 3-METHOXY-4-HYDROXYMANDELATE (CAS# 55-10-7); M+[-OH] 198.0512 1.67 736172 3-METHOXYTYRAMINE (CAS# ); (M+H)+ 167.0933 1.906 1669 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+NA)+ 146.059 3.553 12284 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+ 160.075 5.701 12292 3-METHYLHISTAMINE (CAS# 644-42-8); (M+H)+ 125.0954 0.549 69520 3-METHYLXANTHINE (CAS# 1076-22-8); (M+H)+ 166.0491 2.298 70639 3-UREIDOPROPIONIC ACID (CAS# 462-88-4); (M+H)+ 132.0531 0.699 111 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+ 145.0736 1.872 18189 4-AMINOBENZOATE (CAS# 150-13-0); (M+H)+ 137.0464 2.848 978 4-AMINOBUTANOATE (CAS# 56-12-2); (M+H)+ 103.0628 0.723 119 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M+H)+ 189.0418 4.995 3845 4-HYDROXY-3-METHOXY-BENZENEMETHANOL (CAS# 498-00-0); (M+H)+[-H2O] 154.0643 3.901 62348 4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M+H)+ 131.0581 0.749 440015 4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M+H)+ 152.0468 4.534 127 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)+ 130.0629 4.566 70 4-PYRIDOXATE (CAS# 82-82-6); (M+H)+[-H2O] 183.0524 2.034 6723 5'-DEOXYADENOSINE (CAS# 4754-39-6); (M+H)+ 251.1014 2.806 439182 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+ 297.0903 4.505 439176 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+ 297.0901 4.504 439176 5-AMINOLEVULINATE (CAS# 106-60-5); (M+H)+ 131.0581 0.749 137 5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+ 117.0797 0.724 138 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+ 191.0596 4.276 1826 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+NA)+ 191.0584 4.275 1826 5-METHYLCYTOSINE (CAS# 554-01-8); (M+H)+ 125.0599 1.005 65040 5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M+H)+ 459.1873 3.678 9825434 5-OXOPROLINE (CAS# 4042-36-8); (M+H)+ 129.0432 1.191 7405 5-VALEROLACTONE (CAS# 542-28-9); (M+H)+ 100.0521 2.06 10953 5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O] 386.3548 24.586 65728 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+ 160.075 5.701 385 6-HYDROXYDOPAMINE (CAS# 0); (2M+H)+[-H2O] 169.0751 2.007 4624 ABRINE (CAS# 526-31-8); (M+H)+ 218.1036 3.569 160511 ACETYLCHOLINE (CAS# 51-84-3); M+ 146.1173 3.891 187 ADENINE (CAS# 73-24-5); (M+H)+ 135.055 0.947 190 ADENOSINE (CAS# 58-61-7); (M+H)+ 267.0977 1.48 60961 ADENOSINE 5'-DIPHOSPHATE (CAS# 58-64-0); (M+H)+ 427.0321 1.21 6022 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+ 347.0646 0.976 6083 ADIPIC ACID (CAS# 124-04-9 ); (M+NA)+ 146.059 3.553 196 ADP-RIBOSE (CAS# ); (M+H)+ 559.075 0.641 33576 ADP-RIBOSE (CAS# ); (M+H)+[-H2O] 559.0763 0.996 33576 ADP-RIBOSE (CAS# ); (M+NA)+ 559.077 0.636 33576 AHBA (CAS# 76045-71-1); (M+H)+ 153.0414 1.455 127115 ALANINE (CAS# 56-41-7); (M+H)+ 89.0483 1.333 5950 ALLANTOIN (CAS# 97-59-6); (M+H)+ 158.0449 0.645 439714 ALLANTOIN (CAS# 97-59-6); (M+NA)+ 158.0443 0.726 439714 ALLOSE (CAS# 2595-97-3); (M+NA)+[-H2O] 180.0648 1.552 439507 ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M+H)+[-H2O] 146.0216 0.851 51 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+ 278.223 22.84 5280934 ANDROSTERONE (CAS# 53-41-8); (M+H)+[-H2O] 290.2238 19.654 5879 ANDROSTERONE (CAS# 53-41-8); (M+NA)+ 290.2235 19.871 5879 ANTHRANILATE (CAS# 118-92-3); (M+H)+ 137.0471 5.369 227 ARABINOSE (CAS# 147-81-9); (M+NA)+ 150.0528 0.97 66308 ASCORBATE (CAS# 50-81-7); (M+H)+[-H2O] 176.0316 1.114 54670067 ASPARAGINE (CAS# 70-47-3); (M+H)+ 132.0544 0.671 6267 ASPARAGINE (CAS# 70-47-3); (M+NA)+ 132.0536 0.677 6267 AZELAIC ACID (CAS# 123-99-9); (M+H)+ 188.1035 10.729 2266 AZELAIC ACID (CAS# 123-99-9); (M+H)+[-H2O] 188.1035 10.719 2266 AZELAIC ACID (CAS# 123-99-9); (M+NA)+ 188.1057 10.718 2266 BETA-ALANINE (CAS# 107-95-9); (M+H)+ 89.0485 0.681 239 BETA-MALTOSE (CAS# 69-79-4); (2M+NA)+ 342.1134 0.689 439186 BETA-MALTOSE (CAS# 69-79-4); (M+NA)+ 342.1167 0.693 439186 BETAINE (CAS# 107-43-7); (M+H)+ 117.0796 0.689 247 BETAINE (CAS# 107-43-7); (M+NA)+ 117.0791 0.648 247 BILIVERDIN (CAS# 114-25-0); (M+H)+ 582.2482 18.72 5280353 BILIVERDIN (CAS# 114-25-0); (M+NA)+ 582.251 18.663 5280353 BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+H)+ 390.2791 23.115 8343 BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+ 390.2778 23.103 8343 BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M+H)+ 498.1042 0.956 90657696 BOC-PRO-OH (CAS# 15761-39-4); (2M+NA)+ 215.1153 11.297 85083 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+NA)+ 643.5057 22.949 46891735 CAFFEINE (CAS# 58-08-2); (M+H)+ 194.0802 5.908 2519 CAFFEINE (CAS# 58-08-2); (M+NA)+ 194.0807 5.727 2519 CALCIDIOL (CAS# 19356-17-3); (M+H)+ 400.3372 22.805 5283731 CALCIDIOL (CAS# 19356-17-3); (M+NA)+ 400.3312 22.686 5283731 CARNOSINE (CAS# 305-84-0); (M+H)+ 226.1068 0.592 439224 CELLOBIOSE (CAS# 528-50-7); (M+NA)+ 342.1167 0.693 294 CHOLATE (CAS# 81-25-4); (2M+H)+ 408.2901 20.336 221493 CHOLATE (CAS# 81-25-4); (2M+H)+[-H2O] 408.2886 20.329 221493 CHOLATE (CAS# 81-25-4); (2M+NA)+ 408.2877 20.331 221493 CHOLATE (CAS# 81-25-4); (M+NA)+ 408.288 20.333 221493 CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O] 386.3548 24.587 5997 CHOLESTEROL HYDROGEN SULFATE (CAS# 1256-86-6); M+[-HSO4] 466.3102 23.813 65076 CHOLINE (CAS# 62-49-7); M+ 104.1081 0.644 305 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+ 183.0663 0.646 1014 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+NA)+ 183.0665 0.659 1014 CIS-VACCENIC ACID (CAS# 506-17-2); (M+H)+ 282.2555 22.927 5282761 CIS-ZEATIN (CAS# 1637-39-4); (M+H)+ 219.1126 3.902 688597 CITRAMALATE (CAS# 2306-22-1); (M+H)+ 148.0386 1.495 441696 CITRATE (CAS# 77-92-9); (M+H)+[-H2O] 192.0251 1.289 311 CITRATE (CAS# 77-92-9); (M+NA)+ 192.0278 0.972 311 CITRULLINE (CAS# 372-75-8); (M+H)+ 175.0974 0.726 9750 CITRULLINE (CAS# 372-75-8); (M+NA)+ 175.0968 0.718 9750 CORTICOSTERONE (CAS# 50-22-6); (M+H)+ 346.2111 15.388 5753 CORTICOSTERONE (CAS# 50-22-6); (M+NA)+ 346.2147 15.39 5753 CORTISOL 21-ACETATE (CAS# 50-03-3); (M+NA)+ 404.2162 15.426 5744 CORTISONE (CAS# 53-06-5); (M+NA)+ 360.1949 13.381 222786 CREATINE (CAS# 57-00-1); (M+H)+ 131.0699 0.699 586 CREATININE (CAS# 60-27-5); (M+NA)+ 113.0599 0.721 588 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+H)+ 114.0618 0.678 71309782 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (M+H)+ 114.0614 0.662 71309782 CYCLOPENTANONE (CAS# 120-92-3); (2M+K)+ 84.0578 3.281 8452 CYSTATHIONINE (CAS# 56-88-2); (M+H)+[-H2O] 222.0656 0.663 439258 CYSTINE (CAS# 56-89-3); (M+H)+ 240.0224 0.633 6857538 CYSTINE (CAS# 56-89-3); (M+NA)+ 240.0233 0.673 6857538 CYTIDINE (CAS# 65-46-3); (M+H)+ 243.0849 0.747 6175 CYTOSINE (CAS# 71-30-7); (M+H)+ 111.0438 0.738 597 CYTOSINE (CAS# 71-30-7); (M+NA)+ 111.0436 0.87 597 D-(-)-ARABINOSE (CAS# 10323-20-3); (M+NA)+ 150.0528 0.97 66308 D-GALACTOSAMINE (CAS# 7535-00-4); (M+H)+ 179.0792 0.703 3034366 D-GALACTOSAMINE (CAS# 7535-00-4); (M+K)+ 179.0786 0.6 3034366 D-GLUCOSAMINE (CAS# 3416-24-8); (M+H)+ 179.0792 0.703 439213 D-LYXOSE (CAS# 1114-34-7); (M+NA)+ 150.0528 0.964 65550 D-MANNOSAMINE (CAS# 14307-02-9); (M+H)+ 179.0792 0.703 3034366 D-MANNOSAMINE (CAS# 14307-02-9); (M+K)+ 179.0786 0.6 3034366 D-ORNITHINE (CAS# 348-66-3); (M+H)+ 132.0895 0.55 6262 D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O] 180.0639 0.696 90008 DAMP (CAS# 653-63-4); (M+H)+ 331.0694 1.044 12599 DEBRISOQUIN (CAS# 581-88-4); (M+H)+ 175.1106 5.324 2966 DECANOATE (CAS# 334-48-5); (2M+NA)+ 172.1459 22.788 2969 DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+[-H2O] 174.0171 0.848 210328 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+H)+ 392.29 21.351 222528 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+ 392.289 21.695 222528 DEOXYCYTIDINE (CAS# 951-77-9); (M+H)+ 227.0898 0.82 13711 DEOXYURIDINE (CAS# 951-78-0); (M+H)+ 228.0753 1.474 13712 DEOXYURIDINE (CAS# 951-78-0); (M+NA)+ 228.0746 1.678 13712 DEPHOSPHO-COA (CAS# 3633-59-8); (M+2H)+2 687.1444 3.992 444485 DEPHOSPHO-COA (CAS# 3633-59-8); (M+H)+ 687.1471 3.978 444485 DGDP (CAS# 653-63-4); (M+H)+ 427.0307 1.055 439220 DGMP (CAS# 902-04-5); (M+H)+ 347.0646 1.251 6994968 DUMP (CAS# 964-26-1); (M+K)+ 308.0429 1.241 65063 EDTA (CAS# 60-00-4); (M+H)+ 292.0913 0.961 6049 EDTA (CAS# 60-00-4); (M+NA)+ 292.0913 0.962 6049 ELAIDIC ACID (CAS# 112-79-8); (M+H)+ 282.2555 22.927 637517 ELAIDIC ACID (CAS# 112-79-8); (M+NA)+ 282.2568 22.756 637517 EPINEPHRINE (CAS# 51-43-4); (M+H)+[-H2O] 183.088 0.721 5816 ERYTHRITOL (CAS# 149-32-6); (M+NA)+ 122.0588 0.739 222285 ESTRONE (CAS# 53-16-7); (M+NA)+ 270.161 16.229 5870 ETHYLMALONIC ACID (CAS# 601-75-2); (2M+NA)+[-H2O] 132.0434 2.9 11756 ETHYLMALONIC ACID (CAS# 601-75-2); (M+NA)+ 132.0431 2.821 11756 FERULATE (CAS# 1135-24-6); (M+H)+ 194.0567 8.395 445858 FLUCYTOSINE (CAS# 2022-85-7); (M+H)+ 129.034 0.728 3366 FRUCTOSE (CAS# 57-48-7); (M+NA)+ 180.0645 0.753 5984 GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+H)+[-H2O] 182.0776 0.663 11850 GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+NA)+ 182.0777 0.653 11850 GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+H)+ 86.0361 2.061 7302 GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+ 250.0635 0.992 123938 GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+[-H2O] 250.0619 0.992 123938 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+ 278.223 22.84 5280933 GDPGLUCOSE (CAS# ); (M+NA)+ 605.0765 1.724 644106 GDPMANNOSE (CAS# ); (M+NA)+ 605.0815 0.635 18396 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+ 346.1422 8.493 6466 GLUCOSAMINE 6-PHOSPHATE (CAS# 3616-42-0); (M+H)+ 259.0441 0.719 439217 GLUCOSE (CAS# 50-99-7); (2M+NA)+ 180.0622 0.662 5793 GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O] 180.0639 0.715 5793 GLUCOSE (CAS# 50-99-7); (M+NA)+ 180.0642 0.728 5793 GLUCURONIC ACID (CAS# 6556-12-3); (M+NA)+ 194.0422 0.965 94715 GLUTAMATE (CAS# 56-86-0); (M+H)+ 147.0535 0.713 33032 GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O] 147.0536 0.649 33032 GLUTAMINE (CAS# 56-85-9); (M+NA)+ 146.069 0.627 5961 GLUTARATE (CAS# 110-94-1); (M+NA)+ 132.043 2.058 743 GLUTATHIONE (CAS# 27025-41-8); (M+H)+ 612.153 1.356 124886 GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2 612.156 1.364 124886 GLYCERALDEHYDE (CAS# 367-47-5); (2M+NA)+[-H2O] 90.0316 1.434 79014 GLYCINE (CAS# 56-40-6); (M+H)+ 75.0327 0.701 750 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+[-H2O] 449.3119 20.515 9548796 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+ 449.3141 20.28 9548796 GLYCOCHOLATE (CAS# 475-31-0); (2M+H)+ 465.3103 18.604 10140 GLYCOCHOLATE (CAS# 475-31-0); (M+H)+ 465.3083 18.872 10140 GLYCOCHOLATE (CAS# 475-31-0); (M+H)+[-H2O] 465.3091 18.869 10140 GLYCOCHOLATE (CAS# 475-31-0); (M+NA)+ 465.3093 18.86 10140 GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+ 433.3182 21.44 115245 GUANINE (CAS# 73-40-5); (M+H)+ 151.0493 0.999 764 GUANINE (CAS# 73-40-5); (M+NA)+ 151.0508 0.934 764 GUANOSINE (CAS# 118-00-3); (M+H)+ 283.0924 1.825 6802 GUANOSINE (CAS# 118-00-3); (M+NA)+ 283.0912 1.85 6802 GUANOSINE 5'-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M+H)+ 589.0852 1.256 451 GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (2M+H)+ 363.0586 0.824 6804 HISTAMINE (CAS# 51-45-6); (M+H)+ 111.08 0.541 774 HISTAMINE (CAS# 51-45-6); (M+NA)+ 111.0798 0.541 774 HOMOCYSTEINE (CAS# 454-29-5); (M+H)+ 135.0356 0.724 91552 HOMOGENTISATE (CAS# 451-13-8); (M+H)+ 168.0414 1.967 780 HOMOSERINE (CAS# 672-15-1); (M+H)+ 119.0592 0.656 12647 HOMOVANILLATE (CAS# 306-08-1); (M+H)+ 182.0569 5.703 1738 HYPOTAURINE (CAS# 300-84-5); (M+H)+ 109.0194 0.64 107812 HYPOXANTHINE (CAS# 68-94-0); (M+H)+ 136.0392 1.061 790 HYPOXANTHINE (CAS# 68-94-0); (M+NA)+ 136.0394 1.114 790 INDOLE (CAS# 120-72-9); (2M+NA)+ 117.0577 6.499 798 INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+ 159.0669 1.808 800 INOSINE (CAS# 58-63-9); (M+H)+ 268.0826 1.82 6021 INOSINE (CAS# 58-63-9); (M+NA)+ 268.0816 1.786 6021 INOSINE 5'-PHOSPHATE (CAS# 131-99-7); (M+NA)+ 348.045 1.025 8582 ISOLEUCINE (CAS# 73-32-5); (M+H)+ 131.0954 1.602 6306 ISOLEUCINE (CAS# 73-32-5); (M+NA)+ 131.0955 1.516 6306 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+H)+ 210.1257 13.138 5281166 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+ 210.126 13.136 5281166 KYNURENINE (CAS# 343-65-7); (M+H)+ 208.0844 2.21 161166 L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+ 119.0592 0.656 99289 L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O] 119.0587 0.633 99289 L-CARNITINE (CAS# 541-15-1); (M+H)+ 161.1059 0.667 10917 L-HISTIDINE (CAS# 71-00-1); (M+H)+ 155.0689 0.616 6274 L-HISTIDINE (CAS# 71-00-1); (M+NA)+ 155.0698 0.617 6274 L-METHIONINE SULFOXIMINE (CAS# 15985-39-4); (M+H)+ 180.0564 0.841 89034 L-ORNITHINE (CAS# 70-26-8); (M+H)+ 132.0895 0.55 6262 L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+ 206.0849 3.616 16217285 L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M+H)+ 138.046 5.367 227 LACTOSE (CAS# 63-42-3); (M+K)+ 342.1155 0.687 440995 LACTOSE (CAS# 63-42-3); (M+NA)+ 342.1167 0.693 440995 LANOSTEROL (CAS# 79-63-0); (M+NA)+ 426.3881 23.466 246983 LAUROYLCARNITINE (CAS# 25518-54-1); (M+H)+ 343.2718 17.904 168381 LAUROYLCARNITINE (CAS# 25518-54-1); (M+NA)+ 343.2717 17.9 168381 LEUCINE (CAS# 328-39-2); (M+H)+ 131.0955 1.634 6106 LEUCINE (CAS# 328-39-2); (M+NA)+ 131.0955 1.544 6106 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+ 336.2281 20.875 5280492 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O] 336.2292 20.801 5280492 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+NA)+ 336.2298 20.733 5280492 LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+ 376.2987 22.366 9903 LOPERAMIDE (CAS# 34552-83-5); (M+H)+ 476.2263 15.249 3955 LUMICHROME (CAS# 1086-80-2); (M+H)+ 242.0805 10.898 5326566 LUMICHROME (CAS# 1086-80-2); (M+NA)+ 242.0819 10.899 5326566 LYSINE (CAS# 56-87-1); (M+H)+ 146.1058 0.555 5962 LYSINE (CAS# 56-87-1); (M+NA)+ 146.105 0.565 5962 MALEIMIDE (CAS# 541-59-3); (M+H)+ 97.017 1.672 10935 MALTOSE (CAS# 69-79-4); (M+NA)+ 342.1167 0.693 439186 MANNITOL (CAS# 69-65-8); (M+NA)+ 182.0777 0.653 6251 MELIBIOSE (CAS# 585-99-9); (M+K)+ 342.1155 0.687 440658 MELIBIOSE (CAS# 585-99-9); (M+NA)+ 342.1167 0.693 440658 METHIONINE (CAS# 63-68-3); (M+H)+ 149.0518 0.999 6137 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)+ 194.0784 0.783 94214 METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+ 224.1411 16.036 5281929 METHYLMALONATE (CAS# 516-05-2); (M+NA)+ 118.0273 1.314 487 MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M+NA)+ 146.0589 3.553 73917 MYO-INOSITOL (CAS# 87-89-8); (M+NA)+ 180.0644 0.627 892 N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+ 169.0842 0.624 64969 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+ 221.0903 0.739 446101 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+[-H2O] 221.0889 0.698 446101 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+NA)+ 221.0892 0.714 446101 N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+H)+ 221.0903 0.739 53477792 N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+NA)+ 221.0892 0.714 53477792 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+H)+ 246.0992 7.925 439917 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+NA)+ 246.102 7.938 439917 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+ 189.0636 1.31 185 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+H)+[-H2O] 189.0636 1.313 185 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+NA)+ 189.0644 1.314 185 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+ 191.0626 4.081 448580 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+[-H2O] 191.0602 4.083 448580 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+ 191.0622 4.08 448580 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+ 147.0541 0.748 65249 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O] 147.0535 0.759 65249 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+NA)+ 147.0542 0.783 65249 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+ 131.0588 1.451 88064 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+H)+[-H2O] 175.048 0.832 65065 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+NA)+ 175.0492 0.992 65065 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+H)+ 173.1048 7.172 75619 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+ 173.1056 7.171 75619 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+H)+ 207.0895 7.718 74839 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+ 207.0903 7.72 74839 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+ 221.0881 0.741 35717 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+[-H2O] 221.0889 0.698 35717 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+NA)+ 221.0892 0.714 35717 N-ACETYLGLYCINE (CAS# 543-24-8); (M+NA)+ 117.0433 0.949 1097 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+H)+ 309.1079 0.698 439197 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+NA)+ 309.1035 0.745 439197 N-ALPHA-ACETYL-L-ASPARAGINE (CAS# 4033-40-3); (M+NA)+ 174.0651 0.82 99715 N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+ 188.1148 0.927 92907 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+ 127.0988 7.936 13017 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+ 127.0989 7.935 13017 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+ 147.0535 0.724 4376 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+NA)+ 147.0542 0.725 4376 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+H)+[-H2O] 161.0683 2.007 439377 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+[-H2O] 161.0696 1.948 439377 N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+ 137.0472 0.704 5570 N-NITROSODIETHANOLAMINE (CAS# 1116-54-7); (M+NA)+ 134.0691 0.761 14223 N-OLEOYLGLYCINE (CAS# 2601-90-3); (M+H)+ 339.2773 22.646 6436908 N-OLEOYLGLYCINE (CAS# 2601-90-3); (M+NA)+ 339.2749 22.561 6436908 NAD (CAS# 53-84-9); (M+2H)+2 663.1066 1.026 5893 NAD (CAS# 53-84-9); (M+H)+ 663.109 1.025 5893 NAD (CAS# 53-84-9); (M+NA)+ 663.1128 1.02 5893 NICOTINAMIDE (CAS# 98-92-0); (M+H)+ 122.0488 1.125 936 NICOTINAMIDE MONONUCLEOTIDE (CAS# 1094-61-7); (M+H)+ 334.0592 0.724 14180 NICOTINATE (CAS# 59-67-6); (M+H)+ 123.0331 1.026 938 NONANOATE (CAS# 112-05-0); (M+NA)+ 158.132 13.183 8158 NORLEUCINE (CAS# 327-57-1); (M+H)+ 131.0949 1.713 21236 NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O] 183.0897 2.52 688100 NORVALINE (CAS# 6600-40-4); (M+H)+ 117.0797 0.795 65098 NORVALINE (CAS# 6600-40-4); M+[-CO2H] 117.0801 0.872 65098 O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+ 203.1173 0.962 18230 O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M+H)+ 185.0072 0.919 106 O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M+H)+ 219.0726 0.666 439406 OCTACOSANOIC ACID (CAS# 506-48-9); (M+H)+ 424.4301 23.483 10470 OLEAMIDE (CAS# 301-02-0); (M+H)+ 281.2697 22.69 5283387 OLEIC ACID (CAS# 112-80-1); (M+H)+ 282.256 22.525 445639 OLEIC ACID (CAS# 112-80-1); (M+NA)+ 282.2562 22.552 445639 OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M+H)+[-H2O] 216.1713 17.014 79034 OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M+NA)+ 216.1727 17.256 79034 OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+ 289.128 1.228 7018721 OROTATE (CAS# 65-86-1); (M+H)+ 156.0159 0.972 967 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2 612.156 1.364 65359 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+ 612.153 1.356 65359 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (2M+H)+ 327.0922 1.967 83944 PALATINOSE (CAS# 343336-76-5); (M+NA)+ 342.1167 0.693 439559 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+ 399.3327 21.265 11953816 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+NA)+ 399.335 21.268 11953816 PANTOTHENATE (CAS# 79-83-4); (M+H)+ 219.1109 3.278 6613 PANTOTHENATE (CAS# 79-83-4); (M+NA)+ 219.111 3.278 6613 PARAXANTHINE (CAS# 611-59-6); (M+NA)+ 180.0639 4.398 4687 PENICILLAMINE (CAS# 52-67-5); (2M+H)+[-H2] 149.0512 1.007 5852 PHENYL ACETATE (CAS# 122-79-2); (M+H)+ 136.0533 3.903 999 PHENYLACETIC ACID (CAS# 103-82-2); (M+H)+ 136.0533 3.901 999 PHENYLALANINE (CAS# 63-91-2); (M+H)+ 165.0792 2.52 6140 PHENYLALANINE (CAS# 63-91-2); (M+NA)+ 165.0792 2.519 6140 PHENYLEPHRINE (CAS# 59-42-7); (M+H)+[-H2O] 167.0941 1.514 6041 PHENYLETHANOLAMINE (CAS# 7568-93-6); (M+H)+ 137.0835 1.53 1000 PHENYLPYRUVATE (CAS# 156-06-9); (M+NA)+ 164.0485 5.152 997 PHTHALATE (CAS# 88-99-3); (M+NA)+ 166.0258 4.868 1017 PICOLINIC ACID (CAS# 98-98-6); (M+H)+ 123.0331 1.026 1018 PINITOL (CAS# 10284-63-6); (M+NA)+ 194.0789 0.675 164619 PIPECOLATE (CAS# 535-75-1); (M+H)+ 129.079 0.675 849 PIPECOLATE (CAS# 535-75-1); (M+NA)+ 129.0787 0.841 849 PORPHOBILINOGEN (CAS# 487-90-1); (M+H)+ 226.0935 2.146 1021 PORPHOBILINOGEN (CAS# 487-90-1); (M+NA)+ 226.0954 2.088 1021 PREGNENOLONE (CAS# 145-13-1); (M+NA)+ 316.2373 20.062 8955 PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+H)+ 162.1002 0.726 83228 PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+H)+[-H2O] 162.1001 0.725 83228 PROGESTERONE (CAS# 57-83-0); (M+H)+ 314.2221 19.815 5994 PROGESTERONE (CAS# 57-83-0); (M+NA)+ 314.2268 19.535 5994 PROLINE (CAS# 147-85-3); (M+H)+ 115.0639 0.695 145742 PROLINE (CAS# 147-85-3); (M+NA)+ 115.0644 0.704 145742 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+H)+ 352.2225 16.757 5280360 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+H)+[-H2O] 352.2228 16.915 5280360 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+NA)+ 352.2243 16.856 5280360 PROTOPORPHYRIN (CAS# 553-12-8); (M+H)+ 562.255 22.927 4971 PTERIN (CAS# 2236-60-4); (M+H)+ 163.0478 1.716 73000 PURINE (CAS# 120-73-0); (M+NA)+ 120.0442 1.472 1044 PYRIDOXAL (CAS# 66-72-8); (M+H)+[-H2O] 167.0588 2.062 1050 PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (2M+H)+ 247.0262 1.06 1051 PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (M+H)+ 247.0227 1.27 1051 QUINATE (CAS# 77-95-2); (M+H)+ 192.0619 1.01 6508 QUINOLIN-2-OL (CAS# 59-31-4); (M+NA)+ 145.0538 7.675 6038 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+H)+[-H2O] 302.2449 22.166 79050 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+ 302.244 22.092 79050 RAFFINOSE (CAS# 512-69-6); (M+K)+ 504.1671 0.721 439242 RAFFINOSE (CAS# 512-69-6); (M+NA)+ 504.1688 0.736 439242 RIBITOL (CAS# 488-81-3); (M+H)+ 152.0694 0.685 94154 RIBITOL (CAS# 488-81-3); (M+NA)+ 152.0694 0.876 94154 RIBOFLAVIN (CAS# 83-88-5); (M+H)+ 376.1393 7.602 493570 RIBOFLAVIN (CAS# 83-88-5); (M+NA)+ 376.1418 7.602 493570 RIBOSE (CAS# 50-69-1); (M+K)+ 150.0539 0.724 5779 RIBOSE (CAS# 50-69-1); (M+NA)+ 150.052 0.97 5779 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+ 384.1214 1.376 439155 S-ADENOSYLMETHIONINE (CAS# 29908-03-0); (M+H)+ 398.1353 0.634 34755 S-HEXYL-GLUTATHIONE (CAS# 24425-56-7); (M+H)+ 391.1778 11.646 97536 SARCOSINE (CAS# 107-97-1); (M+H)+ 89.0485 0.681 1088 SEBACIC ACID (CAS# 111-20-6); (M+NA)+ 202.1191 12.862 5192 SERINE (CAS# 56-45-1); (M+H)+ 105.0425 0.995 617 SHIKIMATE (CAS# 138-59-0); (M+H)+[-H2O] 174.0526 0.833 8742 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+ 257.1031 0.651 439285 SPERMIDINE (CAS# 124-20-9); (M+H)+ 145.1576 0.554 1102 SPHINGANINE (CAS# 764-22-7); (M+H)+ 301.2953 20.809 644260 SPHINGANINE (CAS# 764-22-7); (M+NA)+ 301.2969 20.879 644260 SPHINGOSINE (CAS# 123-78-4); (M+H)+ 299.2821 20.457 5280335 SPHINGOSINE (CAS# 123-78-4); (M+H)+[-H2O] 299.2799 20.452 5280335 SPHINGOSINE (CAS# 123-78-4); (M+NA)+ 299.2827 20.458 5280335 STACHYOSE (CAS# 54261-98-2); (M+K)+ 666.2204 0.73 439531 STACHYOSE (CAS# 54261-98-2); (M+NA)+ 666.2196 0.741 439531 SUBERIC ACID (CAS# 505-48-6); (M+NA)+ 174.0903 8.24 10457 SUCROSE (CAS# 57-50-1); (M+NA)+ 342.1171 0.7 5988 TAURINE (CAS# 107-35-7); (M+K)+ 125.0151 0.625 1123 TAURINE (CAS# 107-35-7); (M+NA)+ 125.0158 0.625 1123 TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+H)+ 499.2977 20.298 387316 TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+NA)+ 499.2962 20.304 387316 TAUROCHOLATE (CAS# 81-24-3); (M+H)+[-H2O] 515.2926 18.419 6675 TAUROCHOLATE (CAS# 81-24-3); (M+NA)+ 515.2929 18.378 6675 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+ 483.3026 21.994 439763 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+NA)+ 483.3005 21.67 439763 THEOBROMINE (CAS# 83-67-0); (M+NA)+ 180.0636 3.406 5429 THEOPHYLLINE (CAS# 58-55-9); (M+NA)+ 180.0639 4.299 2153 THIAMIN (CAS# 59-43-8); M+ 265.1122 0.678 1130 THIAMIN (CAS# 59-43-8); M+[-C6H9NOS] 265.1122 0.657 1130 THIAMIN MONOPHOSPHATE (CAS# 532-40-1); (M+H)+ 344.0686 0.657 3382778 THREONINE (CAS# 72-19-5); (M+H)+[-H2O] 119.058 0.905 6288 THROMBOXANE B2 (CAS# 54397-85-2); (M+H)+[-H2O] 370.2332 16.757 5283137 THROMBOXANE B2 (CAS# 54397-85-2); (M+NA)+ 370.232 16.556 5283137 THYMIDINE (CAS# 50-89-5); (M+NA)+ 242.0922 2.755 5789 THYMIDINE 5'-MONOPHOSPHATE (CAS# 365-07-1); (2M+H)+ 322.0558 1.345 12803287 THYMINE (CAS# 65-71-4); (M+H)+ 126.0438 1.531 1135 THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (M+NA)+ 362.171 1.531 638678 TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M+H)+ 131.0581 0.749 5810 TRANS-ACONITATE (CAS# 4023-65-8); (M+NA)+ 174.0163 1.263 444212 TRICARBALLYLIC ACID (CAS# 99-14-9); (M+H)+[-H2O] 176.0316 1.114 14925 TRICARBALLYLIC ACID (CAS# 99-14-9); (M+NA)+ 176.0329 1.02 14925 TRIMETHYLAMINE (CAS# 75-50-3); (M+H)+ 59.0739 0.781 1146 TRYPTOPHAN (CAS# 73-22-3); (M+H)+ 204.0903 3.617 6305 TRYPTOPHAN (CAS# 73-22-3); (M+NA)+ 204.0887 3.616 6305 TYRAMINE (CAS# 51-67-2); (M+H)+ 137.0835 1.482 5610 TYROSINE (CAS# 60-18-4); (M+H)+ 181.0746 1.329 6057 TYROSINE (CAS# 60-18-4); (M+NA)+ 181.0735 1.328 6057 UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+H)+ 607.0833 1.473 445675 UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+NA)+ 607.0834 1.567 445675 UNK_100.0012@0.53250015 100.0012 0.533 UNK_1003.3744@7.5796385 1003.3744 7.58 UNK_1012.6065@22.283566 1012.6065 22.284 UNK_1014.2231@1.3653927 1014.2231 1.365 UNK_1018.4737@18.57567 1018.4737 18.576 UNK_1018.4744@18.411005 1018.4744 18.411 UNK_102.0473@2.5232008 102.0473 2.523 UNK_1028.6115@22.295206 1028.6115 22.295 UNK_1029.3856@5.7713466 1029.3856 5.771 UNK_103.0466@0.9978467 103.0466 0.998 UNK_103.1003@7.040995 103.1003 7.041 UNK_104.0629@16.454983 104.0629 16.455 UNK_1046.5773@22.321724 1046.5773 22.322 UNK_1046.5784@22.525627 1046.5784 22.526 UNK_1046.7095@23.10759 1046.7095 23.108 UNK_1051.5507@4.8326254 1051.5507 4.833 UNK_1052.6025@22.311832 1052.6025 22.312 UNK_1052.6074@21.993088 1052.6074 21.993 UNK_1052.6174@22.152737 1052.6174 22.153 UNK_1054.492@18.419 1054.492 18.419 UNK_1054.4946@18.564909 1054.4946 18.565 UNK_1054.6106@22.292078 1054.6106 22.292 UNK_1054.6158@22.116468 1054.6158 22.116 UNK_1056.5544@22.076677 1056.5544 22.077 UNK_1056.6289@22.290518 1056.6289 22.291 UNK_1058.5736@22.085533 1058.5736 22.086 UNK_1059.56@8.162786 1059.56 8.163 UNK_1066.5735@22.167143 1066.5735 22.167 UNK_1066.5844@22.288681 1066.5844 22.289 UNK_1066.6228@19.805977 1066.6228 19.806 UNK_1076.6117@22.099014 1076.6117 22.099 UNK_1080.5541@22.104528 1080.5541 22.105 UNK_1080.6384@22.390675 1080.6384 22.391 UNK_1080.6447@22.100658 1080.6447 22.101 UNK_109.0075@1.0016028 109.0075 1.002 UNK_1090.5099@15.868079 1090.5099 15.868 UNK_1096.5282@18.584412 1096.5282 18.584 UNK_1096.5302@15.74847 1096.5302 15.748 UNK_1096.5305@15.856942 1096.5305 15.857 UNK_1096.5948@22.202145 1096.5948 22.202 UNK_1096.6073@21.979261 1096.6073 21.979 UNK_1097.3817@7.170186 1097.3817 7.17 UNK_1097.5686@8.606559 1097.5686 8.607 UNK_1100.6105@21.95683 1100.6105 21.957 UNK_1100.6132@21.965296 1100.6132 21.965 UNK_1100.613@22.074867 1100.613 22.075 UNK_1100.6165@22.03018 1100.6165 22.03 UNK_1100.6708@22.279255 1100.6708 22.279 UNK_1104.7509@23.19732 1104.7509 23.197 UNK_1108.5103@7.2109747 1108.5103 7.211 UNK_111.0801@0.53894496 111.0801 0.539 UNK_1110.3818@1.7296333 1110.3818 1.73 UNK_1110.481@15.878734 1110.481 15.879 UNK_1112.4941@18.577442 1112.4941 18.577 UNK_1114.5771@22.104988 1114.5771 22.105 UNK_1114.5787@21.938114 1114.5787 21.938 UNK_1116.3074@0.73013705 1116.3074 0.73 UNK_1117.4911@5.0980954 1117.4911 5.098 UNK_1117.4968@4.810184 1117.4968 4.81 UNK_112.0281@1.3620965 112.0281 1.362 UNK_1122.5938@22.115236 1122.5938 22.115 UNK_1124.6133@21.998035 1124.6133 21.998 UNK_1125.5063@8.147768 1125.5063 8.148 UNK_1126.2455@1.8185234 1126.2455 1.819 UNK_113.0594@0.6680001 113.0594 0.668 UNK_113.0841@4.506328 113.0841 4.506 UNK_113.98@0.5334669 113.98 0.533 UNK_1134.6097@19.80416 1134.6097 19.804 UNK_1144.6755@22.30628 1144.6755 22.306 UNK_1146.5897@22.100767 1146.5897 22.101 UNK_1146.5966@22.392742 1146.5966 22.393 UNK_115.0639@0.70572054 115.0639 0.706 UNK_115.0997@1.017 115.0997 1.017 UNK_1150.7502@23.347748 1150.7502 23.348 UNK_1162.5623@21.861523 1162.5623 21.862 UNK_1162.5754@22.136524 1162.5754 22.137 UNK_1162.7845@23.283934 1162.7845 23.284 UNK_1163.5125@8.4304905 1163.5125 8.43 UNK_1163.5222@8.092722 1163.5222 8.093 UNK_1164.4677@7.0721927 1164.4677 7.072 UNK_1164.4974@18.651207 1164.4974 18.651 UNK_1164.5042@18.920994 1164.5042 18.921 UNK_1164.5747@21.979197 1164.5747 21.979 UNK_1164.5896@22.16156 1164.5896 22.162 UNK_1164.5927@22.293343 1164.5927 22.293 UNK_1168.5911@21.978403 1168.5911 21.978 UNK_1168.5997@22.281158 1168.5997 22.281 UNK_117.0796@0.764584 117.0796 0.765 UNK_1174.464@15.840741 1174.464 15.841 UNK_1174.4668@18.580336 1174.4668 18.58 UNK_118.0444@1.3314289 118.0444 1.331 UNK_118.0782@18.406994 118.0782 18.407 UNK_1180.4812@18.733833 1180.4812 18.734 UNK_1180.481@18.580153 1180.481 18.58 UNK_1186.4948@7.0718007 1186.4948 7.072 UNK_1186.497@15.884094 1186.497 15.884 UNK_1186.498@18.626284 1186.498 18.626 UNK_119.0586@0.64726144 119.0586 0.647 UNK_119.0739@2.5207784 119.0739 2.521 UNK_119.0941@0.8245889 119.0941 0.825 UNK_1193.4852@8.467706 1193.4852 8.468 UNK_1199.5059@6.315695 1199.5059 6.316 UNK_1208.6014@7.210271 1208.6014 7.21 UNK_121.0516@2.6809323 121.0516 2.681 UNK_121.9168@0.58716047 121.9168 0.587 UNK_1210.646@10.048293 1210.646 10.048 UNK_1212.5024@9.288665 1212.5024 9.289 UNK_1212.5789@22.115664 1212.5789 22.116 UNK_1212.5808@21.957512 1212.5808 21.958 UNK_1212.5858@21.96676 1212.5858 21.967 UNK_122.0378@1.4790008 122.0378 1.479 UNK_122.0488@1.1260396 122.0488 1.126 UNK_1220.8322@23.37863 1220.8322 23.379 UNK_1230.4993@13.55752 1230.4993 13.558 UNK_1247.5623@5.115096 1247.5623 5.115 UNK_1248.4675@15.896624 1248.4675 15.897 UNK_1248.4681@18.598059 1248.4681 18.598 UNK_1253.4755@8.61514 1253.4755 8.615 UNK_126.0298@1.4638346 126.0298 1.464 UNK_126.0303@1.7805007 126.0303 1.781 UNK_126.0309@1.7463583 126.0309 1.746 UNK_126.1038@9.402776 126.1038 9.403 UNK_1260.5842@21.9786 1260.5842 21.979 UNK_1260.5859@22.019878 1260.5859 22.02 UNK_1276.5907@10.086212 1276.5907 10.086 UNK_1276.5994@10.275005 1276.5994 10.275 UNK_1278.3684@0.7297277 1278.3684 0.73 UNK_1278.8702@23.47394 1278.8702 23.474 UNK_129.0431@1.0746412 129.0431 1.075 UNK_129.0576@3.6221895 129.0576 3.622 UNK_129.079@0.6629606 129.079 0.663 UNK_129.152@4.88472 129.152 4.885 UNK_1298.825@23.0142 1298.825 23.014 UNK_1306.6156@8.57206 1306.6156 8.572 UNK_131.0581@0.7569003 131.0581 0.757 UNK_131.0699@0.71880966 131.0699 0.719 UNK_131.0757@3.6146119 131.0757 3.615 UNK_131.0955@1.613298 131.0955 1.613 UNK_1316.4535@18.591387 1316.4535 18.591 UNK_132.0253@0.9964221 132.0253 0.996 UNK_1322.4717@18.470886 1322.4717 18.471 UNK_1322.4723@18.335361 1322.4723 18.335 UNK_1322.4729@18.66397 1322.4729 18.664 UNK_133.1068@0.70700115 133.1068 0.707 UNK_133.1074@0.9319998 133.1074 0.932 UNK_1336.9186@23.577871 1336.9186 23.578 UNK_1338.5944@19.509089 1338.5944 19.509 UNK_134.0944@4.3711357 134.0944 4.371 UNK_135.0545@3.9031096 135.0545 3.903 UNK_135.0685@1.328779 135.0685 1.329 UNK_136.0391@1.0635564 136.0391 1.064 UNK_136.0397@2.9670043 136.0397 2.967 UNK_1366.5656@10.231482 1366.5656 10.231 UNK_137.0472@2.5201123 137.0472 2.52 UNK_138.0435@1.7712327 138.0435 1.771 UNK_138.0456@5.3672853 138.0456 5.367 UNK_138.065@3.7637727 138.065 3.764 UNK_139.0629@1.4480042 139.0629 1.448 UNK_1394.3301@1.8175472 1394.3301 1.818 UNK_140.0097@1.2878333 140.0097 1.288 UNK_140.0462@3.5057547 140.0462 3.506 UNK_141.1154@0.8370008 141.1154 0.837 UNK_142.1104@2.9956298 142.1104 2.996 UNK_143.0728@3.6270278 143.0728 3.627 UNK_143.0931@0.7647788 143.0931 0.765 UNK_1434.5542@9.718209 1434.5542 9.718 UNK_144.0252@1.8287518 144.0252 1.829 UNK_1440.2373@11.63779 1440.2373 11.638 UNK_145.0524@3.612766 145.0524 3.613 UNK_145.1099@0.7119137 145.1099 0.712 UNK_1452.987@23.58862 1452.987 23.589 UNK_1453.0009@23.789946 1453.0009 23.79 UNK_1459.6283@12.535723 1459.6283 12.536 UNK_146.9977@0.67214334 146.9977 0.672 UNK_147.0361@1.040175 147.0361 1.04 UNK_147.0572@0.6592111 147.0572 0.659 UNK_148.016@20.821676 148.016 20.822 UNK_148.0526@2.5200012 148.0526 2.52 UNK_1484.9952@19.807274 1484.9952 19.807 UNK_1484.9965@19.465 1484.9965 19.465 UNK_1484.997@19.804197 1484.997 19.804 UNK_149.0518@0.99920076 149.0518 0.999 UNK_149.0839@10.22567 149.0839 10.226 UNK_150.0894@2.2562234 150.0894 2.256 UNK_150.1043@13.132799 150.1043 13.133 UNK_1502.547@9.727663 1502.547 9.728 UNK_151.0636@3.0466018 151.0636 3.047 UNK_1511.0496@23.900604 1511.0496 23.901 UNK_152.0341@1.3281319 152.0341 1.328 UNK_152.0585@1.8483719 152.0585 1.848 UNK_1523.9401@22.297934 1523.9401 22.298 UNK_1527.6198@12.536826 1527.6198 12.537 UNK_1529.9563@22.295918 1529.9563 22.296 UNK_1546.9668@19.803751 1546.9668 19.804 UNK_1547.1108@24.853039 1547.1108 24.853 UNK_155.0734@6.7679777 155.0734 6.768 UNK_155.9755@1.3140016 155.9755 1.314 UNK_1553.0656@24.47403 1553.0656 24.474 UNK_1553.0757@24.181854 1553.0757 24.182 UNK_1555.9648@22.306122 1555.9648 22.306 UNK_156.0767@3.7950683 156.0767 3.795 UNK_1569.066@24.238188 1569.066 24.238 UNK_1569.0782@24.015535 1569.0782 24.016 UNK_157.11@0.97738516 157.11 0.977 UNK_157.1466@15.278465 157.1466 15.278 UNK_1570.5221@9.835616 1570.5221 9.836 UNK_1571.0394@24.526379 1571.0394 24.526 UNK_1571.117@25.013803 1571.117 25.014 UNK_1571.1415@24.876087 1571.1415 24.876 UNK_1577.054@24.130333 1577.054 24.13 UNK_1577.059@24.4265 1577.059 24.427 UNK_1577.0824@24.663727 1577.0824 24.664 UNK_1577.9475@22.306692 1577.9475 22.307 UNK_1577.9602@22.143902 1577.9602 22.144 UNK_1579.0582@24.153845 1579.0582 24.154 UNK_1579.0605@24.362938 1579.0605 24.363 UNK_158.0212@1.1147928 158.0212 1.115 UNK_158.084@3.615626 158.084 3.616 UNK_1581.07@24.330627 1581.07 24.331 UNK_1583.0872@24.441576 1583.0872 24.442 UNK_1585.0986@24.588478 1585.0986 24.588 UNK_1585.0997@24.523987 1585.0997 24.524 UNK_1585.1023@24.785898 1585.1023 24.786 UNK_1589.0472@24.491707 1589.0472 24.492 UNK_1589.1421@24.99387 1589.1421 24.994 UNK_159.0533@0.78566694 159.0533 0.786 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UNK_442.1215@1.8387326 442.1215 1.839 UNK_442.2106@22.855907 442.2106 22.856 UNK_442.3239@22.505487 442.3239 22.505 UNK_442.3389@22.391127 442.3389 22.391 UNK_444.247@22.478065 444.247 22.478 UNK_444.248@22.451727 444.248 22.452 UNK_444.3233@19.961296 444.3233 19.961 UNK_444.327@21.310875 444.327 21.311 UNK_444.3593@23.95968 444.3593 23.96 UNK_445.2379@16.454445 445.2379 16.454 UNK_445.2466@18.410545 445.2466 18.411 UNK_446.2637@22.682487 446.2637 22.682 UNK_446.2643@18.77465 446.2643 18.775 UNK_447.2412@1.6149532 447.2412 1.615 UNK_447.334@21.023867 447.334 21.024 UNK_448.1721@11.871211 448.1721 11.871 UNK_448.277@21.753086 448.277 21.753 UNK_448.2788@22.935204 448.2788 22.935 UNK_448.3407@17.286842 448.3407 17.287 UNK_448.3552@23.79208 448.3552 23.792 UNK_448.3569@22.879696 448.3569 22.88 UNK_449.3126@20.579277 449.3126 20.579 UNK_449.3485@21.428774 449.3485 21.429 UNK_450.0258@1.2530924 450.0258 1.253 UNK_451.3228@18.85796 451.3228 18.858 UNK_452.2427@21.959595 452.2427 21.96 UNK_452.2898@21.893673 452.2898 21.894 UNK_452.328@23.876522 452.328 23.877 UNK_453.2864@22.268888 453.2864 22.269 UNK_454.1209@1.9252626 454.1209 1.925 UNK_454.1823@14.113015 454.1823 14.113 UNK_454.3084@23.513805 454.3084 23.514 UNK_454.3237@22.849049 454.3237 22.849 UNK_455.2005@2.1316535 455.2005 2.132 UNK_456.3365@22.78584 456.3365 22.786 UNK_458.1645@22.524187 458.1645 22.524 UNK_458.1939@23.1861 458.1939 23.186 UNK_458.1995@13.136427 458.1995 13.136 UNK_458.2424@22.298653 458.2424 22.299 UNK_458.2435@22.227608 458.2435 22.228 UNK_458.2719@9.464599 458.2719 9.465 UNK_458.3228@21.953718 458.3228 21.954 UNK_458.3352@20.679407 458.3352 20.679 UNK_458.3468@21.68718 458.3468 21.687 UNK_459.1951@0.745637 459.1951 0.746 UNK_459.2611@19.073683 459.2611 19.074 UNK_459.262@16.525993 459.262 16.526 UNK_459.2738@22.409117 459.2738 22.409 UNK_460.1781@22.750015 460.1781 22.75 UNK_461.2615@18.592058 461.2615 18.592 UNK_462.0806@0.8401432 462.0806 0.84 UNK_462.196@22.918983 462.196 22.919 UNK_462.2938@22.173101 462.2938 22.173 UNK_462.3325@22.696611 462.3325 22.697 UNK_462.3335@19.806862 462.3335 19.807 UNK_462.3669@22.736055 462.3669 22.736 UNK_463.2746@16.239744 463.2746 16.24 UNK_463.3661@23.088495 463.3661 23.088 UNK_464.2122@23.17108 464.2122 23.171 UNK_464.2152@13.136902 464.2152 13.137 UNK_464.2476@2.0553339 464.2476 2.055 UNK_464.3815@22.985964 464.3815 22.986 UNK_465.2225@16.023531 465.2225 16.024 UNK_466.0954@23.510702 466.0954 23.511 UNK_466.2383@22.160824 466.2383 22.161 UNK_466.2958@22.463219 466.2958 22.463 UNK_466.3442@23.575512 466.3442 23.576 UNK_467.1311@0.702467 467.1311 0.702 UNK_467.2367@4.2382035 467.2367 4.238 UNK_467.3015@21.576094 467.3015 21.576 UNK_467.3019@21.455402 467.3019 21.455 UNK_468.0746@22.676516 468.0746 22.677 UNK_468.3243@23.727806 468.3243 23.728 UNK_468.3585@23.815407 468.3585 23.815 UNK_468.3605@22.91357 468.3605 22.914 UNK_469.1094@1.3367902 469.1094 1.337 UNK_469.3321@18.857523 469.3321 18.858 UNK_470.1267@16.451704 470.1267 16.452 UNK_470.2896@22.232126 470.2896 22.232 UNK_470.3379@22.847006 470.3379 22.847 UNK_470.3453@23.026142 470.3453 23.026 UNK_471.2961@20.283943 471.2961 20.284 UNK_471.3304@21.450144 471.3304 21.45 UNK_472.1934@12.254065 472.1934 12.254 UNK_472.2465@21.748714 472.2465 21.749 UNK_472.3368@22.370792 472.3368 22.371 UNK_473.2664@18.409111 473.2664 18.409 UNK_473.2699@16.452919 473.2699 16.453 UNK_475.2996@9.465811 475.2996 9.466 UNK_475.2997@21.686415 475.2997 21.686 UNK_475.3206@20.256002 475.3206 20.256 UNK_476.1429@16.453539 476.1429 16.454 UNK_476.2438@21.8413 476.2438 21.841 UNK_477.2879@22.001535 477.2879 22.002 UNK_477.2888@22.085508 477.2888 22.086 UNK_478.2567@22.178204 478.2567 22.178 UNK_478.3063@21.468266 478.3063 21.468 UNK_478.3069@20.81513 478.3069 20.815 UNK_478.3343@19.602346 478.3343 19.602 UNK_479.2713@16.396568 479.2713 16.397 UNK_479.302@22.39596 479.302 22.396 UNK_479.3383@22.509964 479.3383 22.51 UNK_480.2483@23.106426 480.2483 23.106 UNK_480.2547@9.465746 480.2547 9.466 UNK_480.2771@22.443174 480.2771 22.443 UNK_480.2779@23.268698 480.2779 23.269 UNK_480.3184@21.93485 480.3184 21.935 UNK_480.3458@19.804976 480.3458 19.805 UNK_481.2479@1.6010958 481.2479 1.601 UNK_481.3175@21.917217 481.3175 21.917 UNK_481.3211@22.666113 481.3211 22.666 UNK_481.3544@22.563889 481.3544 22.564 UNK_482.0887@23.08997 482.0887 23.09 UNK_482.2294@21.398972 482.2294 21.399 UNK_482.2439@21.992281 482.2439 21.992 UNK_482.2454@22.102959 482.2454 22.103 UNK_482.3731@24.740944 482.3731 24.741 UNK_483.1091@1.390418 483.1091 1.39 UNK_484.1055@22.188347 484.1055 22.188 UNK_484.1827@22.691755 484.1827 22.692 UNK_484.261@22.355146 484.261 22.355 UNK_484.3476@22.74955 484.3476 22.75 UNK_484.351@23.931797 484.351 23.932 UNK_484.3532@23.532887 484.3532 23.533 UNK_486.1957@22.82411 486.1957 22.824 UNK_486.2778@22.715017 486.2778 22.715 UNK_486.2888@21.688915 486.2888 21.689 UNK_486.3441@22.578758 486.3441 22.579 UNK_487.2629@20.33145 487.2629 20.331 UNK_487.2926@18.862461 487.2926 18.862 UNK_487.2936@18.410488 487.2936 18.41 UNK_488.1006@16.45465 488.1006 16.455 UNK_488.3513@22.851961 488.3513 22.852 UNK_489.1851@3.0731292 489.1851 3.073 UNK_489.3367@20.885527 489.3367 20.886 UNK_490.2541@18.753323 490.2541 18.753 UNK_490.361@22.805017 490.361 22.805 UNK_490.3638@22.822403 490.3638 22.822 UNK_491.2857@20.256464 491.2857 20.256 UNK_492.2411@18.414158 492.2411 18.414 UNK_492.2434@18.56946 492.2434 18.569 UNK_492.3403@22.91463 492.3403 22.915 UNK_493.3176@21.860342 493.3176 21.86 UNK_493.3179@21.668076 493.3179 21.668 UNK_494.2217@22.18146 494.2217 22.181 UNK_494.2437@16.464127 494.2437 16.464 UNK_494.3013@18.381649 494.3013 18.382 UNK_494.3027@19.436825 494.3027 19.437 UNK_494.303@19.582285 494.303 19.582 UNK_494.3062@18.486158 494.3062 18.486 UNK_494.3085@18.915672 494.3085 18.916 UNK_495.3333@22.293388 495.3333 22.293 UNK_495.3335@22.169355 495.3335 22.169 UNK_496.3531@23.056524 496.3531 23.057 UNK_497.2535@22.267937 497.2535 22.268 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