metabolite_name S00013526 S00013527 S00013528 S00013529 S00013530 S00013531 (S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M-H)- 4740 1897 1593 (S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)- 140844 116717 147253 91699 86680 78862 (S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)- 7960 7724 5960 6015 6859 1-METHYLADENOSINE (CAS# 15763-06-1); (M+CL)- 12670 14203 13569 19175 17962 24468 16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)- 7199 5631 11162 4898 4833 8070 16:0-18:0 PC (CAS# 59403-51-9); (M+CL)- 36433 34060 27866 23344 15693 25516 16:0-18:0 PC (CAS# 59403-51-9); (M+HCOO)- 139697 84967 179778 83033 74737 128126 18:0 LYSO-PE (CAS# 69747-55-3); (M-H)- 3639 3258 6079 2701 1721 3366 2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE (CAS# 1032-65-1); (M-H)- 2422 2-AMINO-2-METHYLPROPANOATE (CAS# 62-57-7); (M-H)- 1619 2103 2170 2370 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)- 1005 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+HCOO)- 4458 4210 3514 3170 4696 4361 2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)- 38417 32007 39584 22511 30114 30266 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M-H)- 2448 2404 1233 1837 2762 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)- 33487 15573 17123 13588 15476 20046 2-METHYLMALEATE (CAS# 498-23-7); (M-H)- 30504 12639 20451 48018 22213 4434 3'-CMP (CAS# 63-37-6); (M-H)- 12946 7627 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)- 34801 36226 38796 74044 74987 86524 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)- 654093 1249002 1479878 4787838 3459119 4726423 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)- 35443 18545 18858 16615 17995 22049 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)- 7038 2188 2163 2098 2595 3513 3-PHOSPHOGLYCERATE (CAS# ); (M-H)- 1653 3-SULFINO-L-ALANINE (CAS# 1115-65-7); (M-H)- 11228 11679 25850 23457 23703 18808 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M-H)- 15667 14006 18757 19964 20852 17439 4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M-H)- 101718 86383 88626 111362 114323 108808 4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)- 123942 103225 132122 85432 79474 70755 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)- 125540 104961 132122 79114 79474 78252 4-NITROPHENOL (CAS# 100-02-7); (M-H)- 30158 289808 30006 24914 33308 30194 4-PYRIDOXATE (CAS# 82-82-6); (M-H)- 3453 4096 4249 4785 5771 7831 4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M-H)- 1038 2146 1628 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)- 384488 326862 406222 289147 314394 343021 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)- 33850 28028 39232 24282 27318 26818 5-AMINOLEVULINATE (CAS# 106-60-5); (M-H)- 92501 86383 89587 113048 114323 109761 5-OXOPROLINE (CAS# 4042-36-8); (M-H)- 6086104 5697745 6343257 5217479 5683229 5379613 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)- 7038 2188 2163 2098 2595 3513 6-HYDROXYNICOTINATE (CAS# 5006-66-6); (M-H)- 1308 5566 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M-H)- 102620 79023 81724 84666 70384 62039 ADIPIC ACID (CAS# 124-04-9 ); (M-H)- 35443 21432 19173 16615 18009 28504 ADP-RIBOSE (CAS# ); (M-H)- 5147 8664 5818 5279 5746 8878 ADPGLUCOSE (CAS# ); (M-H)- 35225 37561 40409 40607 41560 41221 ALANINE (CAS# 56-41-7); (M-H)- 13252 14202 14356 16974 17071 15509 ALLANTOIN (CAS# 97-59-6); (M-H)- 5983 6133 5027 4627 5254 5334 ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O] 1355270 1249002 1509300 4616038 4644533 4726423 ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M-H)- 2641 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)- 31971 25295 28344 20795 21441 21234 ARABITOL (CAS# 7643-75-6); (M+CL)- 6730 6152 5918 4059 4342 ARACHIDIC ACID (CAS# 506-30-9); (M-H)- 1710 1401 3562 1625 1787 2056 ARACHIDONATE (CAS# 506-32-1); (M-H)- 17160 11764 20488 10784 9561 13551 ASPARTATE (CAS# 56-84-8); (M-H)- 82324 114588 69995 59277 45321 AZELAIC ACID (CAS# 123-99-9); (M-H)- 42462 17155 19328 12929 19040 19448 BEHENIC ACID (CAS# 112-85-6); (M-H)- 3779 2215 4551 2346 2278 3482 BETA-ALANINE (CAS# 107-95-9); (M-H)- 8725 16974 17071 15958 BETA-MALTOSE (CAS# 69-79-4); (M+CL)- 149032 42281 41143 45008 52045 54627 BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)- 1588 BIOTIN (CAS# 58-85-5); (M+CL)- 1743 3013 3380 3580 BIOTIN (CAS# 58-85-5); (M-H)- 6995 7750 9408 14308 15619 14894 CELLOBIOSE (CAS# 528-50-7); (M+CL)- 144340 40384 41143 46372 52045 56319 CHOLESTEROL HYDROGEN SULFATE (CAS# 1256-86-6); (M-H)- 28556 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+HCOO)- 13301 11121 16083 11267 7584 6523 CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)- 1051 1295 3070 1534 CIS-ACONITATE (CAS# 585-84-2); (M-H)- 1064136 1012139 1140730 1025386 977206 1108998 CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)- 58069 39652 53850 35389 25915 48568 CIS-ZEATIN (CAS# 1637-39-4); (M+CL)- 2836840 2912428 3250876 2963188 2782617 3385485 CIS-ZEATIN (CAS# 1637-39-4); (M-H)- 2916230 3051074 3404846 3006335 2852558 3250941 CITRAMALATE (CAS# 2306-22-1); (M-H)- 17108 37604 41530 56555 65646 129813 CITRATE (CAS# 77-92-9); (M-H)- 10600000 9426432 10100000 11100000 11100000 11600000 CITRULLINE (CAS# 372-75-8); (M-H)- 2884 2256 2071 1178 3020 CMP (CAS# 63-37-6); (M-H)- 12946 CORTISONE (CAS# 53-06-5); (M+CL)- 1448538 1560 20191 CORTISONE (CAS# 53-06-5); (M+HCOO)- 1099613 1646 20134 1339 CREATINE (CAS# 57-00-1); (M-H)- 5455 CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)- 40847 17292 19328 13855 21571 20021 CYTIDINE (CAS# 65-46-3); (M-H)- 5165 15555 8710 6668 16925 7581 D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)- 39811 34797 49808 56769 48466 31015 D-GALACTOSAMINE (CAS# 7535-00-4); (M+CL)- 2529 D-GALACTOSAMINE (CAS# 7535-00-4); (M-H)-[-H2O] 4388 D-GLUCOSAMINE (CAS# 3416-24-8); (M+CL)- 2529 D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M-H)- 2641 D-LYXOSE (CAS# 1114-34-7); (M+CL)- 17044 8855 8185 4269 7055 3375 D-LYXOSE (CAS# 1114-34-7); (M+HCOO)- 39088 48588 49808 58726 52613 31015 D-LYXOSE (CAS# 1114-34-7); (M-H)- 28275 25321 28347 25103 25373 24558 D-MANNOSAMINE (CAS# 14307-02-9); (M-H)-[-H2O] 4388 DAMP (CAS# 653-63-4); (M-H)- 8199 8173 9741 6174 6311 6809 DECANOATE (CAS# 334-48-5); (M-H)- 2403 1178 DEHYDROASCORBATE (CAS# 490-83-5); (M+CL)- 1042 DEHYDROASCORBATE (CAS# 490-83-5); (M+HCOO)- 3900 4460 3551 4317 3325 DEHYDROASCORBATE (CAS# 490-83-5); (M-H)- 77520 70240 110404 100296 78091 77298 DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)- 4684 DEOXYCYTIDINE (CAS# 951-77-9); (M+HCOO)- 39465 41919 31998 32775 30951 25581 DEOXYCYTIDINE (CAS# 951-77-9); (M-H)- 4330 DEOXYGUANOSINE 5'-TRIPHOSPHATE (CAS# 2564-35-4); (M-H)- 10131 1089 2781 14571 DEOXYURIDINE (CAS# 951-78-0); (M+HCOO)- 1472 DEPHOSPHO-COA (CAS# 3633-59-8); (M-H)- 3593 2997 4555 2099 2609 1733 DETHIOBIOTIN (CAS# 533-48-2); (M+CL)- 3770 DGDP (CAS# 653-63-4); (M-H)- 8199 8173 9741 6174 6311 6809 DGMP (CAS# 902-04-5); (M-H)- 27322 35727 23873 37327 23090 35349 DIACETYL (CAS# 431-03-8); (M+HCOO)- 11798 9433 10680 7108 8565 8005 DIHYDROXYMANDELIC ACID (CAS# 775-01-9); (M-H)- 1039 DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)- 7927 5905 14401 6212 5649 8906 EDTA (CAS# 60-00-4); (M-H)- 2489 ELAIDIC ACID (CAS# 112-79-8); (M-H)- 58069 39652 53850 35389 25915 48568 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)- 406396 348489 509125 290921 192942 478889 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)- 944809 871802 1256381 693206 524111 1085397 ERUCIC ACID (CAS# 112-86-7); (M-H)- 1301 1287 ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)- 25202 3440 22793 16781 19986 19528 FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M-H)- 54173 50831 57906 53662 53296 62782 FRUCTOSE (CAS# 57-48-7); (M+HCOO)- 3441 3134 4210 2297 3261 3509 FUMARATE (CAS# 110-17-8); (2M-H)- 3003 FUMARATE (CAS# 110-17-8); (M-H)- 305175 54545 290162 254005 263905 234258 GALACTURONIC ACID (CAS# 91510-62-2); (M-H)- 1668 1925 1237 GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)- 11066 10241 11864 7991 8565 8972 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)- 31971 25295 34737 20795 20049 21234 GDPGLUCOSE (CAS# ); (M-H)- 3854 1090 3171 1438 GDPMANNOSE (CAS# ); (M-H)- 19464 21425 23529 19962 17108 13460 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)- 36083 46800 60562 41427 28377 69278 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)- 60701 61227 71441 60423 51238 71678 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)- 388322 420590 452021 408360 375436 463425 GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O] 842909 710507 1250167 1126842 866844 830952 GLUCONIC ACID (CAS# 526-95-4); (M-H)- 39088 34797 48945 58726 52613 30225 GLUCOSE (CAS# 50-99-7); (2M+CL)-[-H2O] 135797 40384 46372 54492 GLUCOSE (CAS# 50-99-7); (2M+HCOO)-[-H2O] 1588 GLUCOSE 1-PHOSPHATE (CAS# 59-56-3); (M-H)- 2641 GLUCURONIC ACID (CAS# 6556-12-3); (M-H)- 1668 1925 1237 GLUTAMATE (CAS# 56-86-0); (M-H)- 959618 916293 1089232 1209204 1070668 701952 GLUTARATE (CAS# 110-94-1); (M-H)- 11798 10241 10680 7991 8127 8748 GLUTATHIONE (CAS# 27025-41-8); (M-H)- 642664 487094 640833 508743 466788 392848 GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O] 1355877 1249002 1479878 4787838 4643195 4726423 GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)- 24004 20387 26216 46159 40933 11284 GLYCINE (CAS# 56-40-6); (M-H)- 25085 25275 22716 44869 44794 48008 GLYOXYLATE (CAS# 298-12-4); (M-H)- 5419 1666 5802 4126 GUANOSINE 5'-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M-H)- 35225 35329 31300 39588 41560 41221 GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M-H)- 6719 4806 5688 7188 5386 4400 HEPTADECANOATE (CAS# 506-12-7); (M-H)- 7886 4489 7859 3963 4609 6297 HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)- 4762 2436 5991 2591 1631 3708 HIPPURATE (CAS# 495-69-2); (M-H)- 16087 13197 17221 24436 24016 28470 HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)- 480110 387554 678003 399071 375553 350322 INDOLE-3-ACETATE (CAS# 87-51-4); (M-H)- 8293 8686 7993 7249 7938 7113 INOSINE (CAS# 58-63-9); (M-H)- 1385 1240 1770 1169 1158 INOSINE 5'-PHOSPHATE (CAS# 131-99-7); (M-H)- 4654 ISOCITRATE (CAS# 320-77-4); (M-H)- 880209 710995 1232503 1209284 866844 922076 ISOLEUCINE (CAS# 73-32-5); (M-H)- 26032 28057 30724 22099 20614 22107 ITACONATE (CAS# 97-65-4); (M-H)- 30504 10367 20451 18395 22213 97830 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (2M-H)- 102251 113333 143530 111109 87199 139984 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)- 3452851 3753116 4148879 3722777 3425681 4095570 L-FUCOSE 1-PHOSPHATE (CAS# 16562-58-6); (M-H)- 5465 2959 4717 4141 L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O] 3332 1989 1322 L-GULONATE (CAS# 6322-07-2); (M-H)- 39088 34797 49249 58726 47365 30225 L-HISTIDINE (CAS# 71-00-1); (M-H)- 11334 13838 12090 11084 12099 11118 L-RHAMNOSE (CAS# 10030-85-0); (M+CL)- 1005 L-RHAMNOSE (CAS# 10030-85-0); (M+HCOO)- 4958 4357 3870 3717 4662 4329 L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)- 34073 36809 45163 37537 34093 46759 L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)- 208674 216450 268371 237579 221461 221417 LACTOSE (CAS# 63-42-3); (M+CL)- 144340 40384 41143 46372 54014 56319 LAURIC ACID (CAS# 143-07-7); (M-H)- 1172 1689 1162 1669 1347 1492 LEUCINE (CAS# 328-39-2); (M-H)- 26342 28057 31149 22555 23791 20866 LIGNOCERIC ACID (CAS# 557-59-5); (M-H)- 1122 1319 1687 1811 4024 1620 LINOLEATE (CAS# 60-33-3); (M-H)- 7269 3241 6240 5626 3411 5073 MALATE (CAS# 97-67-6); (M-H)+[-H2O] 308656 262978 252271 1020892 MALATE (CAS# 97-67-6); (M-H)- 5672416 5769293 5792710 5861996 5824529 6059667 MALEAMATE (CAS# 557-24-4); (M-H)- 17528 18252 MALEIC ACID (CAS# 110-16-7); (M-H)- 290771 256883 290162 262978 15433 254849 MALTOSE (CAS# 69-79-4); (M+CL)- 149032 40384 40893 46155 56049 56319 MALTOSE (CAS# 69-79-4); (M+HCOO)- 1333 MANDELIC ACID (CAS# 611-71-2); (M-H)- 1373 1424 MANNITOL (CAS# 69-65-8); (M-H)- 6363 7367 7930 8107 7059 MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M-H)- 2641 MELIBIOSE (CAS# 585-99-9); (M+CL)- 135797 40384 41212 46372 54014 54627 MELIBIOSE (CAS# 585-99-9); (M+HCOO)- 1588 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCOO)- 9676 9958 9330 6865 6898 7836 METHYLMALONATE (CAS# 516-05-2); (M-H)- 48934 43830 57698 26475 25338 22565 MEVALONIC ACID (CAS# 674-26-0); (M-H)- 11861 11785 9970 7026 MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)- 32348 19556 17123 16615 18009 28504 MYRISTIC ACID (CAS# 544-63-8); (M-H)- 5191 5673 5851 5138 3441 4699 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)- 122454 133121 115334 135377 142135 161128 N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)- 121417 128351 108599 135377 142135 161128 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M-H)- 837139 761382 802857 1025014 1020644 892671 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)- 383516 341182 405269 783357 819171 1015551 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)- 940939 356073 1137651 672453 667756 754603 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)- 301144 294500 312843 397567 390619 375892 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)- 1076177 1039398 1076734 1335559 1329422 1295948 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)- 1199 1670 1342 2037 2078 3110 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)- 122711 126481 115334 140635 152183 166328 N-ACETYLGLYCINE (CAS# 543-24-8); (M-H)- 28876 27789 29607 48536 37692 65228 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)- 135033 119864 169659 157280 148835 102430 N-ALPHA-ACETYL-L-ASPARAGINE (CAS# 4033-40-3); (M-H)- 9363 N-AMIDINO-L-ASPARTATE (CAS# 6133-30-8); (M+CL)- 1260 1454 3374 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)- 941235 869962 1089232 1373117 1070668 701952 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M-H)- 4388 NAD (CAS# 53-84-9); (M-H)- 159216 68395 84554 87499 144791 112481 NERVONIC ACID (CAS# 506-37-6); (M-H)- 2692 1132 3672 2418 2516 4545 NICOTINIC ACID ADENINE DINUCLEOTIDE PHOSPHATE (CAS# 5502-96-5); (M-H)- 19595 NICOTINIC ACID MONONUCLEOTIDE (CAS# ); (M-H)- 1440 1046 1357 NONANOATE (CAS# 112-05-0); (M-H)- 1577 1278 1613 1135 NORLEUCINE (CAS# 327-57-1); (M-H)- 27701 24133 29047 23586 19172 20866 O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M-H)+ 1216 1194 1304 OLEIC ACID (CAS# 112-80-1); (M-H)- 52292 30031 63430 37451 33947 37345 OPHTHALMIC ACID (CAS# 495-27-2); (M-H)- 24277 21108 25521 50605 52002 43792 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-2H)-2 1250 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-H)- 642664 487094 640833 508743 466788 392848 PALATINOSE (CAS# 343336-76-5); (M+CL)- 149032 42281 41143 45008 52045 54627 PALATINOSE (CAS# 343336-76-5); (M+HCOO)- 1333 PALMITATE (CAS# 57-10-3); (M-H)- 98440 75322 86739 73784 78355 67290 PALMITOLEIC ACID (CAS# 373-49-9); (M-H)- 6582 5747 8707 4018 4123 5418 PANTOTHENATE (CAS# 79-83-4); (M+CL)- 361459 348691 358866 500660 492413 599059 PANTOTHENATE (CAS# 79-83-4); (M-H)- 2387563 2347451 2574177 3419181 3541483 4067599 PENICILLAMINE (CAS# 52-67-5); (2M-H)+[-H2] 1939 PENTANOATE (CAS# 109-52-4); (M+HCOO)- 9970 PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)- 37203 36782 38658 68032 74987 87539 PHENYL ACETATE (CAS# 122-79-2); (M-H)- 3321 2498 5102 3534 PHENYLALANINE (CAS# 63-91-2); (M-H)- 45898 39248 51722 40848 44529 42003 PHYTANATE (CAS# 14721-66-5); (M-H)- 1710 1396 3562 1625 1787 2056 PROPENOATE (CAS# 79-10-7); (M-H)- 5505 49310 8204 8894 36716 PTERIN (CAS# 2236-60-4); (M-H)- 2013 1999 1811 5815 6589 5466 PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (M-H)- 4889 4943 5551 4069 4402 4632 PYRUVATE (CAS# 127-17-3); (M-H)- 9244 10892 9865 9675 11733 11319 RAFFINOSE (CAS# 512-69-6); (M+CL)- 1731 RETINOATE (CAS# 302-79-4); (M-H)- 1467 1148 1706 1160 1130 RIBITOL (CAS# 488-81-3); (M+CL)- 5368 6106 5022 4712 4342 RIBOFLAVIN (CAS# 83-88-5); (M+CL)- 4804 5214 6140 7531 6653 8387 RIBOFLAVIN (CAS# 83-88-5); (M+HCOO)- 1112 1560 1127 RIBOFLAVIN (CAS# 83-88-5); (M-H)- 1620 RIBOSE (CAS# 50-69-1); (M+CL)- 19383 8855 8281 3124 6079 2291 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+CL)- 3623 3153 3396 2584 3504 1861 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)- 30655 26669 29706 25820 26887 21545 S-CARBOXYMETHYL-L-CYSTEINE (CAS# 638-23-3); (M-H)- 2444 1889 SEBACIC ACID (CAS# 111-20-6); (M-H)- 5187 3187 1848 3288 4124 3570 SERINE (CAS# 56-45-1); (M-H)- 2908 2608 4907 4913 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+HCOO)- 1875 2578 1549 1134 2029 STEARATE (CAS# 57-11-4); (M-H)- 130321 107181 167609 84029 94043 84830 SUBERIC ACID (CAS# 505-48-6); (M-H)- 18314 7452 5376 5445 7780 9708 SUCCINATE (CAS# 110-15-6); (M-H)- 245105 214909 274630 192797 207958 157323 SUCROSE (CAS# 57-50-1); (M+CL)- 149032 42281 41143 45008 52045 54627 SUCROSE (CAS# 57-50-1); (M+HCOO)- 1978 TAURINE (CAS# 107-35-7); (M-H)- 91116 89570 99200 117691 113030 60331 THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O] 940939 356073 368889 672453 667756 754603 TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M-H)- 92501 81561 88944 113048 115741 114245 TRANS-ACONITATE (CAS# 4023-65-8); (M-H)- 1036355 1052396 1140730 995102 977206 1064204 TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)- 60590 30031 73250 37451 33947 37345 TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)- 2663 1142 1302 TRICOSANOIC ACID (CAS# 2433-96-7); (M-H)- 1198 1147 TRYPTOPHAN (CAS# 73-22-3); (2M-H)- 1044 TRYPTOPHAN (CAS# 73-22-3); (M-H)- 26327 24723 33144 24900 28367 TYROSINE (CAS# 60-18-4); (M-H)- 12329 11514 10972 12400 11820 9097 UDP-GALACTOSE (CAS# 2956-16-3); (M-H)- 31163 33355 8805 12052 12995 9205 UDP-GLUCOSE (CAS# 133-89-1); (M-H)- 31474 10113 33272 64507 11455 27101 UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M-H)- 721504 607285 1013224 1199027 931204 566809 UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M-H)- 29084 58224 33890 41904 37324 49508 UNK_112.0162@1.0136664 670010 665999 650924 741975 747555 1018666 UNK_112.027@0.7191666 46907 40031 59874 52101 44972 35262 UNK_115.9956@0.38920003 21417 1080 UNK_116.0111@1.2352915 292194 258740 306515 264993 293532 245198 UNK_116.9282@24.589613 386871 346926 420879 362297 548684 557388 UNK_117.0423@1.1652269 29516 26750 33313 48742 4300 66544 UNK_118.0267@1.2937913 225182 216627 261412 177775 194651 162121 UNK_118.0628@1.6309161 6700 6095 7446 21434 23038 21662 UNK_126.0317@1.5391736 89794 83522 91205 43179 45146 66254 UNK_129.0423@1.182458 6003739 5730974 6263353 5430487 5257892 5161741 UNK_130.0276@1.1442914 647895 711073 738000 647213 638980 803374 UNK_130.0629@4.4091606 140153 113946 148025 89524 84842 78153 UNK_131.0586@1.4904162 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29817 43665 UNK_955.5518@25.152407 44692 29306 60922 28017 173732 40750 UNK_956.9793@0.61887485 2273919 2267107 2040390 2212652 2565675 2574169 UNK_957.6074@25.886482 19180 UNK_957.6128@25.887302 37674 16594 67581 UNK_957.6142@25.695953 101845 86403 84702 109726 UNK_957.6156@25.696209 68947 34868 111837 69979 79693 119837 UNK_959.6354@26.675842 121031 94160 286841 91930 108887 110576 UNK_963.5334@24.344587 47778 37816 51122 28332 27889 45975 UNK_965.237@8.5137615 13618 5146 17379 5056 5708 6672 UNK_965.4946@24.964422 32605 20749 34695 18274 17191 20689 UNK_965.5516@24.567572 83744 68659 86422 43009 39538 62865 UNK_967.5697@24.969698 167640 121631 165822 77414 133772 UNK_968.4165@13.184278 20271 23648 31484 22927 20126 31174 UNK_969.4948@24.4457 52612 42483 61910 39983 37903 45699 UNK_969.5589@25.147778 58024 57282 62164 22354 21267 57682 UNK_969.5861@25.610458 138930 92618 157369 88557 74247 126134 UNK_970.1914@0.99599975 178089 172170 190468 94744 94964 73313 UNK_971.5081@24.966043 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UNK_995.6009@25.801619 54250 35979 65265 31491 25773 44480 UNK_997.518@25.09214 44137 55053 46744 11088 37970 34319 URACIL (CAS# 66-22-8); (M-H)- 37242 39191 51154 49699 44060 30164 URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M-H)- 2702 3052 2279 1934 2910 URIDINE (CAS# 58-96-8); (M+HCOO)- 16209 11237 15424 20905 18574 18058 URIDINE (CAS# 58-96-8); (M-H)- 13527 10965 5391 URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M-H)- 57007 37509 42799 39806 20682 19929 URSODIOL (CAS# 128-13-2); (M-H)- 2051 XANTHINE (CAS# 69-89-6); (M-H)- 31059 31081 41624 33995 39313 28911 XANTHOSINE (CAS# 146-80-5); (M-H)- 4074 7520 4180 4017 4119 7664 XANTHOSINE 5'-PHOSPHATE (CAS# 523-98-8); (M-H)- 2481 1822 3127 2884 2594 2563 XYLOSE (CAS# 58-86-6); (M+HCOO)- 38314 44862 49808 10654 48466 9143 ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)- 2945467 2912428 3261583 2933741 2761486 3385485 ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)- 2916419 3051832 3404846 3006907 2852558 3423846 metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type (S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M-H)- 198.0636 0.922 440473 (S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)- 130.0629 4.392 47 (S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)- 158.0323 0.773 1149667 1-METHYLADENOSINE (CAS# 15763-06-1); (M+CL)- 281.1107 3.295 27476 16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)- 495.3311 22.253 460602 16:0-18:0 PC (CAS# 59403-51-9); (M+CL)- 761.597 25.575 18631368 16:0-18:0 PC (CAS# 59403-51-9); (M+HCOO)- 761.5909 25.434 18631368 18:0 LYSO-PE (CAS# 69747-55-3); (M-H)- 481.3151 22.649 9547068 2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE (CAS# 1032-65-1); (M-H)- 307.0585 0.836 13945 2-AMINO-2-METHYLPROPANOATE (CAS# 62-57-7); (M-H)- 103.0634 1.282 22316286 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)- 164.0691 0.704 439268 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+HCOO)- 164.0671 0.681 439268 2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)- 118.0628 3.543 853180 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M-H)- 150.0346 3.381 11427 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)- 146.0578 3.59 12046 2-METHYLMALEATE (CAS# 498-23-7); (M-H)- 130.0276 1.839 643798 3'-CMP (CAS# 63-37-6); (M-H)- 323.0525 0.745 66535 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)- 182.0575 3.806 9378 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)- 162.0528 1.627 1662 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)- 146.0578 3.59 12284 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)- 160.0731 5.733 12292 3-PHOSPHOGLYCERATE (CAS# ); (M-H)- 185.9936 0.916 439183 3-SULFINO-L-ALANINE (CAS# 1115-65-7); (M-H)- 153.009 0.728 109 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M-H)- 145.0735 1.821 18189 4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M-H)- 131.0582 0.938 440015 4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)- 130.0629 4.803 70 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)- 130.0629 4.803 70 4-NITROPHENOL (CAS# 100-02-7); (M-H)- 139.0269 7.029 980 4-PYRIDOXATE (CAS# 82-82-6); (M-H)- 183.0527 1.875 6723 4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M-H)- 173.0489 4.766 10243 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)- 297.0892 4.471 439176 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)- 297.0891 4.473 439176 5-AMINOLEVULINATE (CAS# 106-60-5); (M-H)- 131.0582 0.938 137 5-OXOPROLINE (CAS# 4042-36-8); (M-H)- 129.0423 1.181 7405 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)- 160.0731 5.733 385 6-HYDROXYNICOTINATE (CAS# 5006-66-6); (M-H)- 139.0268 1.673 72924 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M-H)- 347.0612 0.909 6083 ADIPIC ACID (CAS# 124-04-9 ); (M-H)- 146.0578 3.59 196 ADP-RIBOSE (CAS# ); (M-H)- 559.0693 0.775 33576 ADPGLUCOSE (CAS# ); (M-H)- 589.0813 0.915 16500 ALANINE (CAS# 56-41-7); (M-H)- 89.0483 0.938 5950 ALLANTOIN (CAS# 97-59-6); (M-H)- 158.0432 0.66 439714 ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O] 180.0644 1.627 439507 ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M-H)- 260.0302 0.729 123912 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)- 278.2223 22.828 5280934 ARABITOL (CAS# 7643-75-6); (M+CL)- 152.0691 0.669 94154 ARACHIDIC ACID (CAS# 506-30-9); (M-H)- 312.3024 23.587 10467 ARACHIDONATE (CAS# 506-32-1); (M-H)- 304.2403 22.69 444899 ASPARTATE (CAS# 56-84-8); (M-H)- 133.0371 0.735 5960 AZELAIC ACID (CAS# 123-99-9); (M-H)- 188.1047 10.786 2266 BEHENIC ACID (CAS# 112-85-6); (M-H)- 340.3333 24.101 8215 BETA-ALANINE (CAS# 107-95-9); (M-H)- 89.0483 0.865 239 BETA-MALTOSE (CAS# 69-79-4); (M+CL)- 342.1175 0.726 439186 BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)- 342.114 0.74 439186 BIOTIN (CAS# 58-85-5); (M+CL)- 244.0867 6.274 11966127 BIOTIN (CAS# 58-85-5); (M-H)- 244.0875 6.28 11966127 CELLOBIOSE (CAS# 528-50-7); (M+CL)- 342.1176 0.726 294 CHOLESTEROL HYDROGEN SULFATE (CAS# 1256-86-6); (M-H)- 466.3116 23.564 65076 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+HCOO)- 183.0662 0.898 1014 CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)- 310.2881 23.249 5282768 CIS-ACONITATE (CAS# 585-84-2); (M-H)- 174.0167 1.151 643757 CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)- 282.2557 22.912 5282761 CIS-ZEATIN (CAS# 1637-39-4); (M+CL)- 219.1122 3.867 688597 CIS-ZEATIN (CAS# 1637-39-4); (M-H)- 219.1123 3.867 688597 CITRAMALATE (CAS# 2306-22-1); (M-H)- 148.0374 1.497 441696 CITRATE (CAS# 77-92-9); (M-H)- 192.0269 1.015 311 CITRULLINE (CAS# 372-75-8); (M-H)- 175.0963 0.661 9750 CMP (CAS# 63-37-6); (M-H)- 323.0525 0.746 6131 CORTISONE (CAS# 53-06-5); (M+CL)- 360.1933 13.414 222786 CORTISONE (CAS# 53-06-5); (M+HCOO)- 360.1936 13.414 222786 CREATINE (CAS# 57-00-1); (M-H)- 131.0695 0.662 586 CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)- 142.0994 10.786 15091 CYTIDINE (CAS# 65-46-3); (M-H)- 243.087 0.646 6175 D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)- 150.0521 0.679 66308 D-GALACTOSAMINE (CAS# 7535-00-4); (M+CL)- 179.0787 0.852 3034366 D-GALACTOSAMINE (CAS# 7535-00-4); (M-H)-[-H2O] 179.0792 0.679 3034366 D-GLUCOSAMINE (CAS# 3416-24-8); (M+CL)- 179.0787 0.852 439213 D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M-H)- 260.0302 0.729 5958 D-LYXOSE (CAS# 1114-34-7); (M+CL)- 150.0533 0.679 65550 D-LYXOSE (CAS# 1114-34-7); (M+HCOO)- 150.0521 0.679 65550 D-LYXOSE (CAS# 1114-34-7); (M-H)- 150.0527 0.706 65550 D-MANNOSAMINE (CAS# 14307-02-9); (M-H)-[-H2O] 179.0792 0.679 3034366 DAMP (CAS# 653-63-4); (M-H)- 331.0672 1.185 12599 DECANOATE (CAS# 334-48-5); (M-H)- 172.1457 19.87 2969 DEHYDROASCORBATE (CAS# 490-83-5); (M+CL)- 174.0156 0.665 210328 DEHYDROASCORBATE (CAS# 490-83-5); (M+HCOO)- 174.0164 1.044 210328 DEHYDROASCORBATE (CAS# 490-83-5); (M-H)- 174.0163 0.769 210328 DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)- 392.2933 21.987 222528 DEOXYCYTIDINE (CAS# 951-77-9); (M+HCOO)- 227.0907 0.955 13711 DEOXYCYTIDINE (CAS# 951-77-9); (M-H)- 227.09 0.713 13711 DEOXYGUANOSINE 5'-TRIPHOSPHATE (CAS# 2564-35-4); (M-H)- 506.9913 3.915 65103 DEOXYURIDINE (CAS# 951-78-0); (M+HCOO)- 228.0748 1.61 13712 DEPHOSPHO-COA (CAS# 3633-59-8); (M-H)- 687.1444 3.786 444485 DETHIOBIOTIN (CAS# 533-48-2); (M+CL)- 214.1307 8.322 445027 DGDP (CAS# 653-63-4); (M-H)- 427.0284 1.185 439220 DGMP (CAS# 902-04-5); (M-H)- 347.0604 1.256 6994968 DIACETYL (CAS# 431-03-8); (M+HCOO)- 86.0361 2.05 650 DIHYDROXYMANDELIC ACID (CAS# 775-01-9); (M-H)- 184.0385 0.738 85782 DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)- 328.2408 22.677 445580 EDTA (CAS# 60-00-4); (M-H)- 292.0882 1.206 6049 ELAIDIC ACID (CAS# 112-79-8); (M-H)- 282.2557 22.912 637517 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)- 480.3448 19.858 115196 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)- 480.3449 19.86 115196 ERUCIC ACID (CAS# 112-86-7); (M-H)- 338.3178 23.657 5281116 ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)- 132.0419 2.656 11756 FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M-H)- 785.1568 6.366 643975 FRUCTOSE (CAS# 57-48-7); (M+HCOO)- 180.0637 0.584 5984 FUMARATE (CAS# 110-17-8); (2M-H)- 116.0114 1.245 444972 FUMARATE (CAS# 110-17-8); (M-H)- 116.0111 1.235 444972 GALACTURONIC ACID (CAS# 91510-62-2); (M-H)- 194.0409 0.692 84740 GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)- 86.0361 2.05 7302 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)- 278.2223 22.828 5280933 GDPGLUCOSE (CAS# ); (M-H)- 605.0783 1.104 644106 GDPMANNOSE (CAS# ); (M-H)- 605.0763 0.799 18396 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)- 346.1408 8.513 6466 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)- 346.1414 8.513 6466 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)- 346.1415 8.514 6466 GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O] 210.0385 0.768 33037 GLUCONIC ACID (CAS# 526-95-4); (M-H)- 196.0576 0.679 10690 GLUCOSE (CAS# 50-99-7); (2M+CL)-[-H2O] 180.0647 0.725 5793 GLUCOSE (CAS# 50-99-7); (2M+HCOO)-[-H2O] 180.0649 0.742 5793 GLUCOSE 1-PHOSPHATE (CAS# 59-56-3); (M-H)- 260.0302 0.729 65533 GLUCURONIC ACID (CAS# 6556-12-3); (M-H)- 194.0409 0.692 94715 GLUTAMATE (CAS# 56-86-0); (M-H)- 147.0533 0.636 33032 GLUTARATE (CAS# 110-94-1); (M-H)- 132.0416 2.051 743 GLUTATHIONE (CAS# 27025-41-8); (M-H)- 612.1516 1.319 124886 GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O] 90.0317 1.627 79014 GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)- 172.0137 0.738 2526 GLYCINE (CAS# 56-40-6); (M-H)- 75.0327 0.83 750 GLYOXYLATE (CAS# 298-12-4); (M-H)- 74.0011 0.779 760 GUANOSINE 5'-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M-H)- 589.0817 0.915 451 GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M-H)- 363.0573 0.928 6804 HEPTADECANOATE (CAS# 506-12-7); (M-H)- 270.2556 22.945 10465 HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)- 396.3966 25.725 10469 HIPPURATE (CAS# 495-69-2); (M-H)- 179.0578 4.823 464 HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)- 392.2946 22.829 5283820 INDOLE-3-ACETATE (CAS# 87-51-4); (M-H)- 175.0628 8.125 802 INOSINE (CAS# 58-63-9); (M-H)- 268.0801 1.804 6021 INOSINE 5'-PHOSPHATE (CAS# 131-99-7); (M-H)- 348.0489 1.04 8582 ISOCITRATE (CAS# 320-77-4); (M-H)- 192.0268 0.768 5318532 ISOLEUCINE (CAS# 73-32-5); (M-H)- 131.094 1.606 6306 ITACONATE (CAS# 97-65-4); (M-H)- 130.0276 1.75 811 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (2M-H)- 210.1253 13.184 5281166 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)- 210.1258 13.185 5281166 L-FUCOSE 1-PHOSPHATE (CAS# 16562-58-6); (M-H)- 244.0333 0.765 439871 L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O] 196.0567 0.95 152304 L-GULONATE (CAS# 6322-07-2); (M-H)- 196.0576 0.679 152304 L-HISTIDINE (CAS# 71-00-1); (M-H)- 155.0686 0.696 6274 L-RHAMNOSE (CAS# 10030-85-0); (M+CL)- 164.0691 0.704 25310 L-RHAMNOSE (CAS# 10030-85-0); (M+HCOO)- 164.068 0.681 25310 L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)- 206.0835 3.615 16217285 L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)- 138.0444 5.36 227 LACTOSE (CAS# 63-42-3); (M+CL)- 342.1175 0.726 440995 LAURIC ACID (CAS# 143-07-7); (M-H)- 200.1765 21.75 3893 LEUCINE (CAS# 328-39-2); (M-H)- 131.094 1.606 6106 LIGNOCERIC ACID (CAS# 557-59-5); (M-H)- 368.3647 24.783 11197 LINOLEATE (CAS# 60-33-3); (M-H)- 280.2402 22.703 5280450 MALATE (CAS# 97-67-6); (M-H)+[-H2O] 134.0228 1.086 222656 MALATE (CAS# 97-67-6); (M-H)- 134.0216 0.776 222656 MALEAMATE (CAS# 557-24-4); (M-H)- 115.0261 0.937 5280451 MALEIC ACID (CAS# 110-16-7); (M-H)- 116.0111 1.187 444266 MALTOSE (CAS# 69-79-4); (M+CL)- 342.1176 0.726 439186 MALTOSE (CAS# 69-79-4); (M+HCOO)- 342.1141 0.74 439186 MANDELIC ACID (CAS# 611-71-2); (M-H)- 152.046 6.881 11914 MANNITOL (CAS# 69-65-8); (M-H)- 182.0782 0.662 6251 MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M-H)- 260.0302 0.729 439198 MELIBIOSE (CAS# 585-99-9); (M+CL)- 342.1175 0.726 440658 MELIBIOSE (CAS# 585-99-9); (M+HCOO)- 342.114 0.74 440658 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCOO)- 194.0782 0.678 94214 METHYLMALONATE (CAS# 516-05-2); (M-H)- 118.0268 1.497 487 MEVALONIC ACID (CAS# 674-26-0); (M-H)- 148.0723 1.768 439230 MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)- 146.0578 3.59 73917 MYRISTIC ACID (CAS# 544-63-8); (M-H)- 228.2091 22.438 11005 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)- 221.0899 0.693 446101 N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)- 221.0899 0.693 53477792 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M-H)- 189.0639 1.282 185 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)- 191.0615 4.087 448580 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)- 147.0531 0.774 65249 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)- 131.0586 1.49 88064 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)- 175.0482 0.937 65065 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)- 173.1051 7.232 75619 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)- 221.0899 0.693 35717 N-ACETYLGLYCINE (CAS# 543-24-8); (M-H)- 117.0423 1.186 1097 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)- 309.1052 0.726 439197 N-ALPHA-ACETYL-L-ASPARAGINE (CAS# 4033-40-3); (M-H)- 174.0623 0.89 99715 N-AMIDINO-L-ASPARTATE (CAS# 6133-30-8); (M+CL)- 175.0585 0.671 439918 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)- 147.0533 0.636 4376 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M-H)- 161.0687 0.679 439377 NAD (CAS# 53-84-9); (M-H)- 663.1077 1.032 5893 NERVONIC ACID (CAS# 506-37-6); (M-H)- 366.349 24.185 5281120 NICOTINIC ACID ADENINE DINUCLEOTIDE PHOSPHATE (CAS# 5502-96-5); (M-H)- 744.0633 1.833 52942300 NICOTINIC ACID MONONUCLEOTIDE (CAS# ); (M-H)- 335.0393 0.759 4484 NONANOATE (CAS# 112-05-0); (M-H)- 158.1296 18.396 8158 NORLEUCINE (CAS# 327-57-1); (M-H)- 131.094 1.606 21236 O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M-H)+ 185.0075 1.115 106 OLEIC ACID (CAS# 112-80-1); (M-H)- 282.2557 22.912 445639 OPHTHALMIC ACID (CAS# 495-27-2); (M-H)- 289.1271 1.211 7018721 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-2H)-2 612.1493 1.448 65359 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-H)- 612.1516 1.319 65359 PALATINOSE (CAS# 343336-76-5); (M+CL)- 342.1175 0.726 439559 PALATINOSE (CAS# 343336-76-5); (M+HCOO)- 342.114 0.74 439559 PALMITATE (CAS# 57-10-3); (M-H)- 256.24 22.832 985 PALMITOLEIC ACID (CAS# 373-49-9); (M-H)- 254.2245 22.586 445638 PANTOTHENATE (CAS# 79-83-4); (M+CL)- 219.1106 3.293 6613 PANTOTHENATE (CAS# 79-83-4); (M-H)- 219.1108 3.294 6613 PENICILLAMINE (CAS# 52-67-5); (2M-H)+[-H2] 149.0524 1.242 5852 PENTANOATE (CAS# 109-52-4); (M+HCOO)- 102.0671 1.776 7991 PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)- 136.052 3.806 999 PHENYL ACETATE (CAS# 122-79-2); (M-H)- 136.0531 3.849 999 PHENYLALANINE (CAS# 63-91-2); (M-H)- 165.0786 2.525 6140 PHYTANATE (CAS# 14721-66-5); (M-H)- 312.3024 23.587 10380830 PROPENOATE (CAS# 79-10-7); (M-H)- 72.0218 1.396 6581 PTERIN (CAS# 2236-60-4); (M-H)- 163.0502 1.523 73000 PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (M-H)- 247.0246 1.287 1051 PYRUVATE (CAS# 127-17-3); (M-H)- 88.0162 0.778 1060 RAFFINOSE (CAS# 512-69-6); (M+CL)- 504.1709 0.733 439242 RETINOATE (CAS# 302-79-4); (M-H)- 300.2079 22.257 444795 RIBITOL (CAS# 488-81-3); (M+CL)- 152.0691 0.669 94154 RIBOFLAVIN (CAS# 83-88-5); (M+CL)- 376.1382 7.61 493570 RIBOFLAVIN (CAS# 83-88-5); (M+HCOO)- 376.1351 7.61 493570 RIBOFLAVIN (CAS# 83-88-5); (M-H)- 376.1383 7.607 493570 RIBOSE (CAS# 50-69-1); (M+CL)- 150.0533 0.679 5779 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+CL)- 384.1219 1.5 439155 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)- 384.1211 1.497 439155 S-CARBOXYMETHYL-L-CYSTEINE (CAS# 638-23-3); (M-H)- 179.0252 0.831 193653 SEBACIC ACID (CAS# 111-20-6); (M-H)- 202.1207 13.003 5192 SERINE (CAS# 56-45-1); (M-H)- 105.0425 0.835 617 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+HCOO)- 257.1006 0.884 439285 STEARATE (CAS# 57-11-4); (M-H)- 284.2715 23.17 5281 SUBERIC ACID (CAS# 505-48-6); (M-H)- 174.0886 8.302 10457 SUCCINATE (CAS# 110-15-6); (M-H)- 118.0267 1.294 1110 SUCROSE (CAS# 57-50-1); (M+CL)- 342.1176 0.726 5988 SUCROSE (CAS# 57-50-1); (M+HCOO)- 342.1141 0.74 5988 TAURINE (CAS# 107-35-7); (M-H)- 125.0151 0.675 1123 THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O] 119.0581 0.774 6288 TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M-H)- 131.0582 0.938 5810 TRANS-ACONITATE (CAS# 4023-65-8); (M-H)- 174.0167 1.151 444212 TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)- 282.2557 22.912 5281127 TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)- 176.0322 1.29 14925 TRICOSANOIC ACID (CAS# 2433-96-7); (M-H)- 354.3498 24.408 17085 TRYPTOPHAN (CAS# 73-22-3); (2M-H)- 204.09 3.61 6305 TRYPTOPHAN (CAS# 73-22-3); (M-H)- 204.0896 3.613 6305 TYROSINE (CAS# 60-18-4); (M-H)- 181.0735 1.303 6057 UDP-GALACTOSE (CAS# 2956-16-3); (M-H)- 566.0541 1.364 44134987 UDP-GLUCOSE (CAS# 133-89-1); (M-H)- 566.0541 1.295 53477679 UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M-H)- 607.0811 0.814 23724461 UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M-H)- 607.0808 1.417 445675 UNK_112.0162@1.0136664 112.0162 1.014 UNK_112.027@0.7191666 112.027 0.719 UNK_115.9956@0.38920003 115.9956 0.389 UNK_116.0111@1.2352915 116.0111 1.235 UNK_116.9282@24.589613 116.9282 24.59 UNK_117.0423@1.1652269 117.0423 1.165 UNK_118.0267@1.2937913 118.0267 1.294 UNK_118.0628@1.6309161 118.0628 1.631 UNK_126.0317@1.5391736 126.0317 1.539 UNK_129.0423@1.182458 129.0423 1.182 UNK_130.0276@1.1442914 130.0276 1.144 UNK_130.0629@4.4091606 130.0629 4.409 UNK_131.0586@1.4904162 131.0586 1.49 UNK_133.9305@24.607342 133.9305 24.607 UNK_134.0216@0.7752082 134.0216 0.775 UNK_135.054@3.8569543 135.054 3.857 UNK_135.0671@5.68139 135.0671 5.681 UNK_135.8998@24.592358 135.8998 24.592 UNK_136.0369@0.67895645 136.0369 0.679 UNK_138.0442@5.3600326 138.0442 5.36 UNK_139.0268@7.0297737 139.0268 7.03 UNK_144.0422@1.5654578 144.0422 1.565 UNK_145.0737@1.2818633 145.0737 1.282 UNK_147.0533@0.6600416 147.0533 0.66 UNK_147.0894@3.2928228 147.0894 3.293 UNK_148.0371@1.0022082 148.0371 1.002 UNK_149.9568@0.5007894 149.9568 0.501 UNK_159.9856@0.5176249 159.9856 0.518 UNK_161.0687@1.2471247 161.0687 1.247 UNK_161.8492@0.6991249 161.8492 0.699 UNK_162.0528@1.6266245 162.0528 1.627 UNK_165.0787@2.525259 165.0787 2.525 UNK_171.0525@1.3396664 171.0525 1.34 UNK_171.8399@0.48449993 171.8399 0.484 UNK_173.0689@1.5938329 173.0689 1.594 UNK_174.0167@1.1508747 174.0167 1.151 UNK_175.0482@0.93695813 175.0482 0.937 UNK_175.0838@1.5896813 175.0838 1.59 UNK_176.0431@0.73516655 176.0431 0.735 UNK_179.0581@5.681906 179.0581 5.682 UNK_182.0575@3.8061628 182.0575 3.806 UNK_183.02@1.0566952 183.02 1.057 UNK_189.0639@1.2819997 189.0639 1.282 UNK_191.0615@4.0874944 191.0615 4.087 UNK_192.0271@1.1848748 192.0271 1.185 UNK_192.0885@2.5290856 192.0885 2.529 UNK_193.0396@1.9611422 193.0396 1.961 UNK_193.056@12.768952 193.056 12.769 UNK_193.0735@5.6538644 193.0735 5.654 UNK_1938.9847@24.445875 1938.9847 24.446 UNK_194.0315@1.0167915 194.0315 1.017 UNK_195.0895@17.358583 195.0895 17.359 UNK_196.0031@5.355908 196.0031 5.356 UNK_197.0687@1.3470867 197.0687 1.347 UNK_201.0633@1.5955828 201.0633 1.596 UNK_201.1013@3.8686628 201.1013 3.869 UNK_202.0952@1.8613744 202.0952 1.861 UNK_204.0897@3.613779 204.0897 3.614 UNK_206.0319@5.355165 206.0319 5.355 UNK_206.0427@1.5280412 206.0427 1.528 UNK_206.0835@3.6139965 206.0835 3.614 UNK_210.1258@13.184528 210.1258 13.185 UNK_212.1412@14.799534 212.1412 14.8 UNK_216.0439@0.6573333 216.0439 0.657 UNK_217.0579@1.3400415 217.0579 1.34 UNK_218.0474@0.65837497 218.0474 0.658 UNK_218.0897@1.0545415 218.0897 1.055 UNK_219.0744@1.5938329 219.0744 1.594 UNK_219.1108@3.2940388 219.1108 3.294 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UNK_399.129@13.185195 399.129 13.185 UNK_399.2409@22.791512 399.2409 22.792 UNK_401.2703@22.815416 401.2703 22.815 UNK_402.0625@1.4274997 402.0625 1.427 UNK_402.0862@12.767327 402.0862 12.767 UNK_404.1001@8.514052 404.1001 8.514 UNK_404.3113@22.91842 404.3113 22.918 UNK_408.0709@13.189778 408.0709 13.19 UNK_408.1573@3.8542044 408.1573 3.854 UNK_409.9647@1.3896084 409.9647 1.39 UNK_410.3183@23.279566 410.3183 23.28 UNK_414.0886@13.188319 414.0886 13.188 UNK_414.1289@8.51297 414.1289 8.513 UNK_415.1074@3.8708293 415.1074 3.871 UNK_421.9542@4.4703274 421.9542 4.47 UNK_423.0958@1.2011247 423.0958 1.201 UNK_427.0291@0.75687486 427.0291 0.757 UNK_428.9565@1.4316663 428.9565 1.432 UNK_437.122@0.7251249 437.122 0.725 UNK_442.233@13.185485 442.233 13.185 UNK_445.9403@1.3888747 445.9403 1.389 UNK_446.1919@21.511497 446.1919 21.511 UNK_447.3838@23.821991 447.3838 23.822 UNK_448.1425@0.71916646 448.1425 0.719 UNK_448.9476@1.3849579 448.9476 1.385 UNK_449.4426@23.799398 449.4426 23.799 UNK_450.1118@1.8664576 450.1118 1.866 UNK_458.2315@22.92903 458.2315 22.929 UNK_459.1584@0.7244165 459.1584 0.724 UNK_460.2006@3.2927058 460.2006 3.293 UNK_460.2072@21.70857 460.2072 21.709 UNK_469.1358@1.1955414 469.1358 1.196 UNK_470.0731@12.767742 470.0731 12.768 UNK_472.0861@8.512553 472.0861 8.513 UNK_474.1864@13.418129 474.1864 13.418 UNK_474.2891@25.015915 474.2891 25.016 UNK_474.4062@24.521952 474.4062 24.522 UNK_476.0563@13.183777 476.0563 13.184 UNK_478.1287@21.511831 478.1287 21.512 UNK_479.3002@22.27729 479.3002 22.277 UNK_482.0748@13.185986 482.0748 13.186 UNK_482.1159@8.513303 482.1159 8.513 UNK_487.2856@24.59207 487.2856 24.592 UNK_490.1038@1.0527498 490.1038 1.053 UNK_492.1446@21.707445 492.1446 21.707 UNK_492.3652@24.078478 492.3652 24.078 UNK_496.3396@18.913816 496.3396 18.914 UNK_501.285@21.986265 501.285 21.986 UNK_504.2029@13.18682 504.2029 13.187 UNK_506.9889@4.088953 506.9889 4.089 UNK_508.2247@13.186988 508.2247 13.187 UNK_510.2183@13.18411 510.2183 13.184 UNK_513.1631@8.513678 513.1631 8.514 UNK_514.1788@21.513163 514.1788 21.513 UNK_515.2827@24.593359 515.2827 24.593 UNK_516.3214@19.858492 516.3214 19.858 UNK_518.1619@3.2934558 518.1619 3.293 UNK_519.3924@26.560602 519.3924 26.561 UNK_523.1002@12.767951 523.1002 12.768 UNK_525.2842@21.995764 525.2842 21.996 UNK_526.3504@19.859575 526.3504 19.86 UNK_527.2152@13.395056 527.2152 13.395 UNK_527.3005@22.147501 527.3005 22.148 UNK_528.1942@21.706444 528.1942 21.706 UNK_529.3168@22.374243 529.3168 22.374 UNK_531.2781@24.593779 531.2781 24.594 UNK_532.3162@18.870821 532.3162 18.871 UNK_535.1449@8.517844 535.1449 8.518 UNK_537.5123@24.362165 537.5123 24.362 UNK_538.0577@12.767009 538.0577 12.767 UNK_541.0607@1.0364165 541.0607 1.036 UNK_542.3447@18.599165 542.3447 18.599 UNK_542.3451@18.91415 542.3451 18.914 UNK_544.0388@13.1917 544.0388 13.192 UNK_544.0849@8.515442 544.0849 8.515 UNK_545.4568@23.860657 545.4568 23.861 UNK_550.0601@13.188987 550.0601 13.189 UNK_550.1025@8.514344 550.1025 8.514 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25.805 UNK_836.6256@25.576044 836.6256 25.576 UNK_837.5265@25.13666 837.5265 25.137 UNK_837.5482@25.28269 837.5482 25.283 UNK_837.5494@26.1159 837.5494 26.116 UNK_837.5524@25.475931 837.5524 25.476 UNK_837.555@24.665447 837.555 24.665 UNK_839.5666@26.757288 839.5666 26.757 UNK_839.6001@24.82226 839.6001 24.822 UNK_841.2244@21.98568 841.2244 21.986 UNK_841.5252@24.6531 841.5252 24.653 UNK_841.6188@25.34873 841.6188 25.349 UNK_841.6505@25.565687 841.6505 25.566 UNK_843.5224@23.931402 843.5224 23.931 UNK_843.5443@25.222841 843.5443 25.223 UNK_843.6778@26.469736 843.6778 26.47 UNK_844.2213@8.513345 844.2213 8.513 UNK_845.5379@24.25026 845.5379 24.25 UNK_845.5607@25.315886 845.5607 25.316 UNK_845.5711@25.487377 845.5711 25.487 UNK_845.572@25.336988 845.572 25.337 UNK_845.5732@25.495844 845.5732 25.496 UNK_845.6525@26.032753 845.6525 26.033 UNK_847.4477@24.519497 847.4477 24.519 UNK_847.5109@23.719292 847.5109 23.719 UNK_847.5537@24.664274 847.5537 24.664 UNK_850.2383@8.514845 850.2383 8.515 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25.802 UNK_997.518@25.09214 997.518 25.092 URACIL (CAS# 66-22-8); (M-H)- 112.027 0.718 1174 URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M-H)- 156.0172 1.249 6971263 URIDINE (CAS# 58-96-8); (M+HCOO)- 244.0678 1.088 6029 URIDINE (CAS# 58-96-8); (M-H)- 244.0695 1.11 6029 URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M-H)- 324.0363 0.799 6030 URSODIOL (CAS# 128-13-2); (M-H)- 392.2923 21.734 31401 XANTHINE (CAS# 69-89-6); (M-H)- 152.0331 1.25 1188 XANTHOSINE (CAS# 146-80-5); (M-H)- 284.0757 2.274 64959 XANTHOSINE 5'-PHOSPHATE (CAS# 523-98-8); (M-H)- 364.0402 1.101 73323 XYLOSE (CAS# 58-86-6); (M+HCOO)- 150.0521 0.736 135191 ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)- 219.1122 3.867 449093 ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)- 219.1122 3.867 449093