Metabolite_name RefMet_name S00016570 S00016571 S00016572 S00016573 S00016574 S00016575 S00016576 S00016577 S00016578 S00016579 S00016580 S00016581 S00016582 S00016583 S00016584 S00016585 S00016586 S00016587 Factors - subject type:Healthy control subject type:Healthy control subject type:Healthy control subject type:Healthy control subject type:Healthy control subject type:Healthy control subject type:Mild disease subject type:Mild disease subject type:Mild disease subject type:Mild disease subject type:Mild disease subject type:Mild disease subject type:Severe disease subject type:Severe disease subject type:Severe disease subject type:Severe disease subject type:Severe disease subject type:Severe disease 1-(4-HYDROXYPHENYL)-2-AMINOETHANOL (CAS# 104-14-3); (M+H)+[-H2O] 1817 1239 1124 2147 4683 1448 16:0-18:0 PC (CAS# 59403-51-9); (M+H)+ PC 16:0_18:0 6267 7563 16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+ PC 16:0_18:0 45070 61541 176907 125580 168085 159995 17723 79854 52955 126808 107986 26230 16:0 LYSO PC (CAS# 17364-16-8); (M+H)+ LPC 16:0 87474 105986 29147 64437 55122 58061 133266 133740 80055 56083 64704 67099 53639 152183 73040 102685 76816 81369 16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+ LPC 16:0 451703 876615 792311 403552 339959 347498 887303 709972 443596 325937 318263 334188 359997 1504770 531678 679373 597648 536746 18:0 LYSO-PE (CAS# 69747-55-3); (2M+H)+ LPE 18:0 1056 1802 18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+ LPE 18:0 70410 37962 18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+ LPE 18:0 37861 43023 32778 30422 29237 33291 31993 33460 30046 29117 53964 29151 41338 28268 29858 1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+ 1-Aminocyclopropanecarboxylic acid 121633 128107 316881 345973 279123 325294 291114 300513 311570 279186 89288 312094 1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+ 1-Methyladenosine 4781 4518 1-METHYLNICOTINAMIDE (CAS# ); M+ 1-Methyl nicotinamide 4687913 4668854 4719759 6301557 5713565 4960675 3645924 3922537 4180879 2765227 2752228 2810806 5173599 5065990 4852532 2847744 3168369 3374349 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O] MG 18:1 117575 9509 135401 128085 140525 11439 19920 104514 77990 66862 202884 132572 7787 116963 10615 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+ MG 18:1 134914 97458 169981 101868 93540 76528 134023 24516 84694 81592 76344 78282 88469 140132 103252 170858 186812 129041 1-PHENYLETHANOL (CAS# 1445-91-6); (M+H)+[-H2O] 1-Phenylethanol 2972 5230 4473 2978 1953 4200 3816 3056 1840 6452 7556 5518 3853 3204 4179 20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+ LPC 20:0 7419 19653 34258 26252 27448 14422 10985 47282 27012 31979 24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+H)+ SM 18:1;O2/24:0 18534 1337 24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+ SM 18:1;O2/24:0 624326 135347 25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+H)+[-H2O] 25-Hydroxycholesterol 23621 8340 42854 33401 2079 25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+NA)+ 25-Hydroxycholesterol 1060 (2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M+H)+ Ciliatine 1850 3633 2034 2^-DEOXYINOSINE (CAS# 890-38-0); (2M+H)+ Deoxyinosine 5546 1924 2^-DEOXYINOSINE (CAS# 890-38-0); (M+H)+ Deoxyinosine 1669 1495 2^-DEOXYINOSINE (CAS# 890-38-0); (M+NA)+ Deoxyinosine 2396 5035 2195 1757 2387 2347 2-(DIPHENYLMETHOXY)-N-METHYLETHYLAMINE (CAS# 17471-10-2); (M+H)+ 1795 1401 1879 1364 1160 2595 1443 2087 2-HYDROXYPYRIDINE (CAS# 142-08-5); (M+H)+ 2-Hydroxypyridine 2400 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+NA)+ 2-Methylglutaric acid 61467 55176 36887 32150 57119 57749 69784 53708 59968 2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2O] 2-Methylpropanal oxime 372467 347968 266862 226038 328696 358026 374782 234482 243194 227238 241091 226606 1781 395969 447961 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+NA)+ Hydroxyphenyllactic acid 1883 3348 2039 2497 2255 5387 1505 5456 1860 1017 1132 1143 1666 3-AMINO-4-HYDROXYBENZOIC ACID (CAS# 1571-72-8); (M+H)+ 3-Amino-4-hydroxybenzoic acid 1448 3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O] 3-Aminoisobutanoic acid 3540 1689 2764 4926 3837 3343 3598 1584 2867 2565 2344 3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+NA)+ 3beta-Hydroxy-5alpha-pregnan-20-one 1232 3259 3^-CMP (CAS# 63-37-6); (M+H)+ 3'-CMP 32662 25697 31141 36874 30803 32673 32871 5035 35249 25125 25490 36044 33397 31155 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)+ 3-Hydroxymethylglutaric acid 14870 15499 11162 14456 8199 7556 3232 7083 11577 10803 4028 7329 15453 13727 3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M+H)+[-H2O] 3-Hydroxybenzaldehyde 1390 1723 3-METHOXYTYROSINE (CAS# 4214-13-5); (M+H)+ 3-Methoxytyrosine 6718 4007 5376 5325 3766 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+NA)+ Methylglutaric acid 61467 55176 36887 32150 57119 57749 71776 53708 59968 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+ 3-Methyladipic acid 9756 10265 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+ 4-Acetamidobutanoic acid 10829 9854 9552 16078 9462 8423 19662 21009 16491 18514 21679 12185 14401 15287 10058 13373 19411 4-AMINOBENZOATE (CAS# 150-13-0); (M+H)+ p-Aminobenzoic acid 28539 8671 2285 11209 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M+H)+ Kynurenic acid 2633 3046 1322 2009 4-HYDROXY-3-METHOXYPHENYLGLYCOL (CAS# 67423-45-4); (M+H)+[-H2O] Vanylglycol 4348 1691 1013 2023 4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M+H)+ cis-4-Hydroxyproline 6471 5599 3638 5187 3232 5636 7339 4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M+H)+ 4-Hydroxyphenyl acetate 2981 7589 3509 1915 2412 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)+ Ketoleucine 2587 3477 7205 3472 1275 5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O] Lathosterol 86436 301462 310631 134027 102507 130985 333069 250915 162051 108200 160683 158569 74633 429478 199368 253056 234550 5-AMINOLEVULINATE (CAS# 106-60-5); (M+H)+ 5-Amino-levulinic acid 6471 1763 5187 2005 3652 5210 5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+ 5-Aminopentanoic acid 249983 210385 232838 280961 266698 205949 5298733 267965 279811 4037160 252452 324873 98492 4222910 4600254 4514548 897401 255396 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+ 5-Hydroxyindoleacetic acid 6351 4150 2186 5837 6814 9788 7304 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M+H)+ 5-Hydroxy-tryptophan 178129 194571 146141 130102 132062 5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M+H)+ 5-Methyl-THF 1729 1763 5^-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+ 5'-Methylthioadenosine 1696777 1540600 1372918 1070453 1107048 722714 1195404 934512 926161 1246151 1315287 1299595 1056383 951861 675533 854727 649052 678036 5^-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+ 5'-Methylthioadenosine 273823 242358 271122 261117 269048 225600 278529 212508 231964 300903 301434 305924 237440 188021 179847 186696 175410 177330 5-OXOPROLINE (CAS# 4042-36-8); (M+H)+ Pyroglutamic acid 1892034 1726695 1906195 1791962 1887240 1329792 2159470 2164382 2122369 1654027 2033233 1846439 1990048 1787949 2051504 1503557 1599363 5-OXOPROLINE (CAS# 4042-36-8); (M+NA)+ Pyroglutamic acid 208037 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+ Pimelic acid 9756 8819 ABRINE (CAS# 526-31-8); (M+H)+ N(alpha)-Methyl-tryptophan 1930 2244 ACETYLCHOLINE (CAS# 51-84-3); M+ Acetylcholine 6626 6966 4753 9558 7274 4760 2864 ADENINE (CAS# 73-24-5); (M+H)+ Adenine 2197 1942 116228 91329 1304 ADENOSINE 5^-DIPHOSPHATE (CAS# 58-64-0); (M+H)+ ADP 222737 95866 234081 329265 103024 39880 119277 506052 405488 87884 167012 117883 200424 124355 445380 503833 263034 226551 ADENOSINE 5^-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+ AMP 97203 116033 148647 160441 144666 125711 181916 193043 163604 172338 133863 137321 95337 155537 198351 211424 174086 127083 ADENOSINE 5^-PHOSPHOSULFATE (CAS# 485-84-7); (M+NA)+ Adenosine phosphosulfate 4038 2943 ADIPIC ACID (CAS# 124-04-9 ); (M+NA)+ Adipic acid 61467 53364 36887 32150 57119 57749 71776 53708 59968 ADPGLUCOSE (CAS# ); (M+H)+ ADP-glucose 4484 3741 4104 4485 2871 4782 3798 3252 2724 1931 4331 1865 3367 3604 4215 3731 ADP-RIBOSE (CAS# ); (M+H)+ ADP-ribose 1208 5049 7929 11014 4574 3962 4502 4319 6670 3058 7631 ADP-RIBOSE (CAS# ); (M+H)+[-H2O] ADP-ribose 12921 75055 78424 16304 92547 63508 94689 96507 97424 85637 82565 88437 77346 79481 82425 96843 15839 96253 AHBA (CAS# 76045-71-1); (M+H)+ 3-Amino-5-hydroxybenzoic acid 1448 ALANINE (CAS# 56-41-7); (2M+H)+[-H2O] Alanine 156410 144363 116120 115445 95690 86975 92507 74525 86392 72269 ALANINE (CAS# 56-41-7); (M+H)+ Alanine 4837 ALLOSE (CAS# 2595-97-3); (M+H)+[-H2O] Allose 14870 15499 11162 14456 8199 7556 3232 7083 11577 10803 4028 7329 15453 13727 15823 ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M+NA)+ Galactose 1-phosphate 1817 2612 ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M+H)+[-H2O] 2-Oxoglutaric acid 14254 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+ alpha-Linolenic acid 37033 22373 63395 61999 7148 11836 21875 19302 10351 53713 6791 27485 11852 22170 41590 10520 ANDROSTERONE (CAS# 53-41-8); (M+NA)+ Androsterone 4668 28358 ANTHRANILATE (CAS# 118-92-3); (M+H)+ 2-Aminobenzoic acid 4232 3989 4080 20391 23743 6541 14435 7547 5614 5460 6570 10054 3935 ARACHIDIC ACID (CAS# 506-30-9); (M+NA)+ Arachidic acid 2158 3546 4443 1749 4682 4161 3599 1804 3410 ASCORBATE (CAS# 50-81-7); (M+H)+[-H2O] Vitamin C 16023 ASPARTATE (CAS# 56-84-8); (M+H)+ Aspartic acid 54224 46518 54919 59722 61604 57874 18076 19659 24989 32746 36429 56061 40645 51785 21551 38478 41322 ASPARTATE (CAS# 56-84-8); (M+NA)+ Aspartic acid 1914 AZELAIC ACID (CAS# 123-99-9); (M+NA)+ Azelaic acid 85565 48861 60435 79586 38234 57707 42594 91532 67264 79175 53681 83932 72703 66138 52583 57787 59850 BENZOIN (CAS# 119-53-9); (M+NA)+ Benzoin 1185 1689 1670 5291 BETA-ALANINE (CAS# 107-95-9); (M+H)+ beta-Alanine 118301 121334 119151 145186 135526 116623 82821 80950 96690 119783 124469 124100 98959 105846 83808 BETAINE (CAS# 107-43-7); (M+H)+ Betaine 249521 210623 231192 280585 266682 206152 5282602 263044 286407 1863 245636 324445 4221 4202649 7265 4496184 226171 245231 BETAINE (CAS# 107-43-7); (M+NA)+ Betaine 1989 1842 17359 16568 14596 2538 3086 2148 28609 2389 11826 17371 6083 3017 3205 BETA-MALTOSE (CAS# 69-79-4); (M+NA)+ Maltose 4708 1753 4513 6866 39307 6781 8621 8059 8637 20852 20476 6664 4426 7918 BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+ Bis(2-ethylhexyl)phthalate 2237570 441451 1984009 2464989 1975711 1865694 2811364 283452 2566326 2229265 2288880 2233371 1897689 1713314 2705427 1007544 3354172 2923218 BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M+H)+ Bis-gamma-glutamylcystine 2112 BIURET (CAS# 108-19-0); (M+NA)+ Biuret 1217 1490 BOC-ALA-OH (CAS# 15761-38-3); (M+NA)+ 11829 8460 15081 20286 14439 15874 10779 12433 CAFFEINE (CAS# 58-08-2); (M+H)+ Caffeine 22397 13522 16340 CAFFEINE (CAS# 58-08-2); (M+NA)+ Caffeine 6184 3833 4956 3980 2382 8588 8010 6732 4760 6642 7283 5992 5865 5297 2139 CALCIDIOL (CAS# 19356-17-3); (M+NA)+ 25-Hydroxyvitamin D3 9564 41099 39443 25804 CARNOSINE (CAS# 305-84-0); (M+H)+ Carnosine 2683 5458 5137 5233 2876 CELLOBIOSE (CAS# 528-50-7); (M+NA)+ Cellobiose 4708 1753 4513 6866 39307 6781 8621 8059 8637 20852 20476 6664 3358 7918 CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O] Cholesterol 86436 305095 310631 133851 102507 131139 332984 250872 162051 108200 161290 158600 74633 429800 199368 253098 234550 CHOLINE (CAS# 62-49-7); M+ Choline 82972 70754 60625 57715 46054 48346 67113 66549 66392 81676 81951 69824 77744 75346 71144 128775 110089 106890 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+ Choline phosphate 394882 377990 361248 2259272 868799 2150800 2072973 1658009 2187652 522313 1590957 1669187 1800092 1481664 1508813 1468695 1563416 633294 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+NA)+ Choline phosphate 48256 53982 49032 118802 123401 108519 155883 154129 146525 116367 134879 121654 121177 95169 110152 89174 74530 106494 CIS-VACCENIC ACID (CAS# 506-17-2); (M+H)+ cis-Vaccenic acid 1046 CIS-ZEATIN (CAS# 1637-39-4); (M+H)+ cis-Zeatin 6181644 6914733 6921603 8946568 8101013 7108769 8299033 8473119 7687230 6705049 7567983 7854297 6426546 9092691 6536291 8782437 6884435 7881635 CITRATE (CAS# 77-92-9); (M+H)+[-H2O] Citric acid 1167 CITRATE (CAS# 77-92-9); (M+NA)+ Citric acid 51761 52070 84363 57536 85343 58952 109114 95680 86101 37850 95318 48633 34585 26264 31914 100626 88232 98214 CITRULLINE (CAS# 372-75-8); (M+NA)+ Citrulline 1418 CMP (CAS# 63-37-6); (M+H)+ CMP 32662 25697 31141 36874 30803 32673 32871 5035 35249 25125 25490 36044 33397 31155 CORTISONE (CAS# 53-06-5); (M+NA)+ Cortisone 17058 CREATINE (CAS# 57-00-1); (M+H)+ Creatine 4808988 4690122 4412933 5754997 4867121 3090903 3129028 3624713 4813795 4752385 4661465 5086490 4484599 3989066 4252581 3795100 CREATININE (CAS# 60-27-5); (M+H)+ Creatinine 141908 180564 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+H)+ 1766 2661 12595 8281 4799 6572 5100 3181 CYTIDINE 5^-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+H)+ CDP-choline 4890 2722 2654 1101 1414 CYTIDINE 5^-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+K)+ CDP-choline 2369 1478 1227 2009 1362 1048 4473 2283 1047 1421 1592 CYTIDINE 5^-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+NA)+ CDP-choline 3558 1124 CYTOSINE (CAS# 71-30-7); (M+H)+ Cytosine 8163 6047 5908 2560 2006 9141 18629 12925 20468 10638 2385 7847 3075 3443 4118 CYTOSINE (CAS# 71-30-7); (M+NA)+ Cytosine 131672 156238 192337 102434 98540 133980 156385 DEBRISOQUIN (CAS# 581-88-4); (M+H)+ Debrisoquine 134887 26580 7200 5014 415305 DECANOATE (CAS# 334-48-5); (2M+NA)+ Capric acid 30200 10005 4328 38977 43944 41360 36400 19002 42243 11594 50633 6827 DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+ Dehydroascorbic acid 1100 DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+[-H2O] Dehydroascorbic acid 6602 7766 5614 7698 4019 4140 9187 4610 5251 7517 4832 11388 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+H)+ Deoxycholic acid 6414 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+ Deoxycholic acid 17145 2719 21552 DEOXYCYTIDINE (CAS# 951-77-9); (M+H)+ Deoxycytidine 4584 5857 8978 1628 DEPHOSPHO-COA (CAS# 3633-59-8); (M+NA)+ 3'-Dephospho-CoA 2451 3274 D-GALACTOSAMINE (CAS# 7535-00-4); (M+H)+[-H2O] Galactosamine 7875 11390 10071 D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M+K)+ Glucose 6-phosphate 8047 5386 1823 3911 5891 4047 3287 1579 2329 2183 2856 D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M+NA)+ Glucose 6-phosphate 1817 1127 DGMP (CAS# 902-04-5); (M+H)+ dGMP 100330 74941 96347 105060 89322 44936 173697 164040 163604 172338 86432 121497 94165 92728 198351 211424 104870 101574 D-MANNOSAMINE (CAS# 14307-02-9); (M+H)+[-H2O] 2-Amino-2-deoxy-D-mannose 7875 11390 10071 D-ORNITHINE (CAS# 348-66-3); (M+H)+ D-Ornithine 2754 2816 D-ORNITHINE (CAS# 348-66-3); (M+H)+[-H2O] D-Ornithine 1652 D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O] Psicose 4708 39307 6781 8059 8637 27910 6664 DUMP (CAS# 964-26-1); (2M+NA)+ dUMP 1436 4150 4206 2272 2545 3141 3546 ELAIDIC ACID (CAS# 112-79-8); (M+H)+ Elaidic acid 1046 ELAIDIC ACID (CAS# 112-79-8); (M+NA)+ Elaidic acid 32787 21228 68797 2897 76690 36635 28685 5779 6439 41290 13031 5815 ERUCIC ACID (CAS# 112-86-7); (M+NA)+ cis-Erucic acid 14528 10034 9680 2882 10904 10259 12966 11092 9751 9840 10383 ERYTHRITOL (CAS# 149-32-6); (M+NA)+ Erythritol 1036 1996 ESTRONE (CAS# 53-16-7); (M+H)+ Estrone 12228 ETHANOLAMINE PHOSPHATE (CAS# 1071-23-4); (M+H)+ Phosphoethanolamine 2105 FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M+H)+ FAD 9426 20453 20681 21063 13237 7132 16684 21955 13003 17784 24907 27112 17359 27922 16287 24118 25120 21705 FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M+NA)+ FAD 6747 12393 17217 11272 9973 3117 10171 15788 11663 11277 12230 10734 11504 18200 10422 18354 12119 10446 FOLIC ACID (CAS# 59-30-3); (M+H)+ Folic acid 27415 22718 24622 18658 16653 12154 37761 40279 35632 35956 48437 49988 38143 43724 35645 33283 20260 25865 FOLIC ACID (CAS# 59-30-3); (M+NA)+ Folic acid 14395 15063 13017 7565 7151 4273 19544 21474 18351 17135 23220 21855 18234 20973 18616 19128 9934 11786 FRUCTOSE (CAS# 57-48-7); (M+NA)+ Fructose 106615 71303 99126 69393 98541 61936 331657 314364 303154 168949 328239 265993 273936 171869 263653 82065 197269 GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+H)+ Galactitol 1336 GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+ gamma-Glutamylcysteine 26461 GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+[-H2O] gamma-Glutamylcysteine 140702 194689 130857 141451 143736 72944 104778 132998 262812 189515 241293 288742 320468 30485 173794 189159 203913 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+ gamma-Linolenic acid 37033 22373 63395 61999 7148 11836 21875 19302 10351 53713 6791 27485 11852 22170 41590 10520 GDPMANNOSE (CAS# ); (M+H)+ GDP-mannose 2479 3586 2622 6126 3616 1354 4865 GDPMANNOSE (CAS# ); (M+NA)+ GDP-mannose 2099 1020 2901 2057 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M+NA)+ Gibberellin A3 1464 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+ Gibberellin A3 140890 132984 111582 140374 131049 110581 132802 125238 122896 137124 125762 140255 149712 190576 122756 155434 106653 120691 GLUCOSAMINATE (CAS# 3646-68-2); (M+H)+ Glucosaminic acid 1218 1464 1454 2344 GLUCOSAMINE 6-PHOSPHATE (CAS# 3616-42-0); (M+H)+ Glucosamine 6-phosphate 8045 5525 3663 2119 1597 2009 GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O] Glucose 4708 39307 6781 8059 8637 6664 GLUCOSE (CAS# 50-99-7); (M+NA)+ Glucose 106615 71303 99126 69393 98541 61936 331657 314364 303154 168949 328239 265993 273936 171869 263653 82065 197269 GLUTAMATE (CAS# 56-86-0); (M+H)+ Glutamic acid 4290510 3817550 4031289 3559021 3924050 4171377 4130776 GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O] Glutamic acid 2994520 3021052 3048622 3469758 2991984 2771249 2572919 2624215 3062815 2502511 2490755 2509284 2940877 2832526 2906739 2395752 2746661 2869424 GLUTAMINE (CAS# 56-85-9); (M+NA)+ Glutamine 100718 81753 140707 141246 144295 109404 135179 81642 GLUTARATE (CAS# 110-94-1); (M+NA)+ Glutaric acid 3797 3382 4195 GLUTATHIONE (CAS# 27025-41-8); (M+H)+ Glutathione 9320334 8942590 9604090 6807364 4742931 6046585 5621963 5213739 4663463 6294461 7580469 7459175 6957153 7778479 8203404 8022557 6852382 6799456 GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2 Glutathione 14200000 14200000 15700000 13000000 9239662 10600000 9657752 9063916 8569482 9997338 11900000 12300000 12200000 13100000 14200000 13000000 12700000 12700000 GLYCERALDEHYDE (CAS# 367-47-5); (2M+H)+[-H2O] Glyceraldehyde 15499 14456 GLYCINE (CAS# 56-40-6); (M+H)+ Glycine 5255 6688 8268 6080 4151 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+[-H2O] Glycochenodeoxycholic acid 1038 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+ Glycochenodeoxycholic acid 10561 13232 10907 5306 9597 12927 8208 11173 6538 12900 10404 GLYCOCHOLATE (CAS# 475-31-0); (M+NA)+ Glycocholic acid 4638 259852 219234 255190 186597 318562 297745 204782 286070 213598 266438 284929 214898 284801 213652 392268 249349 295868 GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+ Glycolithocholic acid 6656 2973 1312 GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+[-H2O] Glycolithocholic acid 2217 6876 17785 GUANINE (CAS# 73-40-5); (M+H)+ Guanine 474463 413360 390862 346844 306540 243048 245974 260740 368783 308890 290975 326671 357798 315791 244569 221825 GUANOSINE 5^-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M+H)+ 4484 3741 4104 4485 2871 4782 3798 3252 2724 1931 4331 1865 3367 3604 4215 3731 GUANOSINE 5^-PHOSPHATE (CAS# 85-32-5); (2M+NA)+[-H2O] GMP 1010 GUANOSINE 5^-PHOSPHATE (CAS# 85-32-5); (M+H)+ GMP 2919 8636 8715 3700 10354 6591 9449 GUANOSINE (CAS# 118-00-3); (M+H)+ Guanosine 1053002 414172 361139 295523 313603 191450 288749 219663 283946 639233 584284 420400 542570 204363 318686 342685 214601 200840 GUANOSINE (CAS# 118-00-3); (M+NA)+ Guanosine 19155 18224 HOMOSERINE (CAS# 672-15-1); (M+H)+ Homoserine 401888 398845 394711 483259 428787 330438 338273 427576 308104 312505 298375 390912 92408 378752 302721 367357 389461 HOMOSERINE (CAS# 672-15-1); (M+NA)+ Homoserine 6966 3547 8150 6818 8021 8097 7739 HOMOVANILLATE (CAS# 306-08-1); (M+H)+ Homovanillic acid 14703 5878 10265 10701 7880 6944 9405 9545 HYPOXANTHINE (CAS# 68-94-0); (M+NA)+ Hypoxanthine 2106 31075 INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+ Indoleacetaldehyde 70204 120435 128775 71610 61053 55688 94005 84146 89902 49830 40351 37591 96778 130749 103574 97652 95790 102519 INDOLE (CAS# 120-72-9); (2M+NA)+ Indole 1569 INOSINE (CAS# 58-63-9); (M+H)+ Inosine 1415120 784738 646467 664707 463455 57794 10605 517339 720470 857588 661900 1083664 505880 608837 782218 545116 448742 INOSINE (CAS# 58-63-9); (M+NA)+ Inosine 391483 173817 293232 375095 398914 421511 222833 172728 259513 214440 416839 369450 454994 285628 258347 341352 296824 ISOLEUCINE (CAS# 73-32-5); (M+H)+ Isoleucine 34900000 36900000 35300000 35000000 31600000 25800000 29300000 26800000 28700000 29500000 28700000 28400000 35000000 32700000 27000000 26600000 32000000 32400000 ISOLEUCINE (CAS# 73-32-5); (M+NA)+ Isoleucine 182351 172912 182504 173322 189096 187850 172167 190679 151045 9542 187965 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+H)+ Jasmonic acid 269289 237675 308020 247094 241463 274577 228365 263575 250546 298497 275370 355382 288717 309414 217446 253846 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+ Jasmonic acid 1271707 1154838 1066498 1460315 1210106 1089439 1291058 1249238 1206459 1270769 1222009 1377917 1367821 1670787 1312757 1478875 1015194 1168042 KYNURENINE (CAS# 343-65-7); (M+H)+ Kynurenine 708261 802959 595908 337433 265966 200910 713329 792422 587475 1199766 1065215 815935 92390 97928 86727 425547 333642 323031 KYNURENINE (CAS# 343-65-7); (M+NA)+ Kynurenine 14561 7865 12022 10095 4310 6574 17461 17355 13806 27617 21651 17502 5584 9171 8950 L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M+H)+ 2-Aminobenzoic acid 1415130 1345417 LACTOSE (CAS# 63-42-3); (M+K)+ Lactose 13067 12151 14618 17934 17587 15601 19116 47582 2834 LACTOSE (CAS# 63-42-3); (M+NA)+ Lactose 3626 1753 4513 6908 39307 6781 8621 8059 8637 27910 20476 6664 3493 6840 L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+ Allothreonine 401888 398845 394711 483259 428787 330438 338273 427576 308104 312505 299961 390912 92408 374074 302721 367357 389461 L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O] Allothreonine 205556 316881 345973 279123 325294 291114 300513 311570 209628 279186 312094 LANOSTEROL (CAS# 79-63-0); (M+NA)+ Lanosterol 3653 L-ARGININE (CAS# 74-79-3); (M+NA)+ Arginine 3772 4430 5975 3472 6569 7047 5761 5443 5393 4447 6726 3343 4816 L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M+H)+ 28438 35217 39956 54737 46302 52381 31515 53999 66947 47222 56930 57804 48961 25348 44022 90405 62372 LAUROYLCARNITINE (CAS# 25518-54-1); (M+H)+ CAR 12:0 10005 9089 7022 6742 5030 4289 3695 5355 4824 5096 5765 5732 4335 5348 3893 7269 3801 3894 LAUROYLCARNITINE (CAS# 25518-54-1); (M+NA)+ CAR 12:0 2479 3095 1498 1623 L-CARNITINE (CAS# 541-15-1); (M+H)+ Carnitine 1131513 1159931 1149819 911857 780769 679991 1126430 1240711 1316373 730778 728051 687199 470556 386757 446291 1116688 1226549 1280953 LEUCINE (CAS# 328-39-2); (M+H)+ Leucine 34900000 37200000 35400000 35000000 31600000 25800000 29300000 26800000 29200000 29500000 28900000 28400000 35000000 32900000 27400000 26600000 31900000 32600000 LEUCINE (CAS# 328-39-2); (M+NA)+ Leucine 182351 172912 182504 173322 189096 187850 172167 190679 151045 9542 187965 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+ LTB4 2470 10170 33552 3052 4099 2752 80545 9937 28369 6240 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O] LTB4 1011 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+NA)+ LTB4 1485 L-HISTIDINE (CAS# 71-00-1); (M+H)+ Histidine 54810 61966 54084 45031 46539 48891 38144 47522 L-HISTIDINE (CAS# 71-00-1); (M+NA)+ Histidine 3955 2589 2589 2032 LINOLEATE (CAS# 60-33-3); (M+NA)+ Linoleic acid 1781 LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+ Lithocholic acid 15917 16642 LOPERAMIDE (CAS# 34552-83-5); (M+H)+ Loperamide 3020 L-ORNITHINE (CAS# 70-26-8); (M+H)+ Ornithine 2754 2816 L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+ Tryptophan 1023618 1101239 953319 1242041 1105841 915236 1118544 1091305 1029597 1131220 1108540 1122212 1273456 1457715 1107633 1347266 991853 1147843 LUMICHROME (CAS# 1086-80-2); (M+H)+ Lumichrome 23415 22295 12649 14847 LUMICHROME (CAS# 1086-80-2); (M+NA)+ Lumichrome 120923 106594 78582 46311 28146 25460 26173 23195 21298 71692 78432 69082 79180 78883 57108 33481 21107 22452 LYSINE (CAS# 56-87-1); (M+H)+ Lysine 131021 120498 154241 146622 119397 77010 61708 68782 60987 123808 111916 51915 LYSINE (CAS# 56-87-1); (M+NA)+ Lysine 7299 2994 MALATE (CAS# 636-61-3); (M+NA)+ Malic acid 8208 6879 6212 3866 8271 4019 10559 10208 2374 1523 MALEAMATE (CAS# 557-24-4); (M+H)+ Maleamate 20282 38581 8474 14619 39374 38943 3117 4373 22597 6495 6521 MALTOSE (CAS# 69-79-4); (M+NA)+ Maltose 3685 1753 4513 6866 39307 6781 8621 8059 8637 27910 20476 6664 4426 7918 MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M+NA)+ Mannose 6-phosphate 1817 1127 MELIBIOSE (CAS# 585-99-9); (M+K)+ Melibiose 13067 12151 14618 17934 17587 15601 19116 47582 2834 MELIBIOSE (CAS# 585-99-9); (M+NA)+ Melibiose 4708 1753 4513 6866 39307 6781 8621 8059 8637 20852 20476 6664 4426 7918 MENAQUINONE (CAS# 11032-49-8); (M+H)+ Menaquinone 1842 METHIONINE (CAS# 63-68-3); (M+H)+ Methionine 7473447 7653896 7590589 6937580 6369410 5162308 5333129 5723145 5859764 5868067 6259922 5988413 6472745 6643274 6497305 4802631 4740906 5083400 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)+ Methyl beta-D-galactoside 5212 6211 9389 16450 17671 12176 27616 4682 3535 7301 6475 1851 6345 METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+ Methyl jasmonate 101750 151906 139606 115458 135080 119710 153233 143813 134691 91039 118796 98513 46619 159632 138626 140765 127948 132140 MEVALONIC ACID (CAS# 674-26-0); (M+NA)+ Mevalonic acid 9825 4835 MEVALONIC ACID (CAS# 674-26-0); (M+NA)+[-H2O] Mevalonic acid 1360 M-HYDROXYMANDELIC ACID (CAS# 17119-15-2); (M+NA)+[-H2O] 3-Hydroxymandelic acid 1311 MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M+NA)+ Monomethyl glutaric acid 61467 55176 36887 32150 57119 57749 71776 53708 59968 MYO-INOSITOL (CAS# 87-89-8); (M+NA)+ Myo-inositol 106615 71303 99126 69393 98541 61936 331657 314364 303154 168949 328239 265993 273936 171869 263653 82065 197269 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+ N-Acetylglucosamine 1774 5027 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+ N-Acetylmethionine 6601 9104 7575 4150 3331 1949 2110 5673 5389 4907 5372 8071 6804 5469 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+ N-Acetylmethionine 44891 51373 41511 21909 17826 15209 20452 23481 18728 33307 33210 28567 27197 30561 21752 47794 35222 30994 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+ N-Acetylserine 4297391 3810848 3344941 3588372 3924050 747483 790538 524113 616646 694925 833626 719209 4158112 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O] N-Acetylserine 2946037 3017361 2995932 3462768 2994657 2820206 2575011 2697840 3120835 2496155 2500635 2460313 2931954 2762625 2974278 2398253 2698913 2881654 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+NA)+ N-Acetylserine 67117 53871 49025 65234 44433 75034 79374 77018 88853 80750 81908 78761 59815 53860 65216 N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+H)+ N-Acetyl-mannosamine 1774 3835 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+ N-Acetylgalactosamine 1774 5027 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+ N-Acetylalanine 2374 2451 3099 4378 1781 3191 3372 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+ N-Acetylleucine 2344 3151 2461 1418 3637 2447 2454 1591 2348 1506 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+H)+ N-Acetylphenylalanine 2466 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+ N-Acetylphenylalanine 1522 2106 5192 4523 3333 4424 5581 2557 1726 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+H)+ N-Acetylneuraminic acid 44108 25110 50577 39967 36544 23581 215079 194924 235272 44917 79476 67774 55684 44239 76093 46159 55519 76960 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+NA)+ N-Acetylneuraminic acid 3623 1195 4096 9272 6197 10286 6626 9466 8493 NAD (CAS# 53-84-9); (M+2H)+2 NAD 332690 367319 384689 530597 470307 469088 505814 482143 474484 312566 394711 389074 375722 368507 389993 473802 497038 492215 NAD (CAS# 53-84-9); (M+H)+ NAD 1324265 1419643 1272194 1440657 1292862 1249775 1321854 1365848 1246896 1710731 1419488 1516997 1414184 1580312 1325036 1681934 1337532 1353690 NAD (CAS# 53-84-9); (M+NA)+ NAD 20047 20701 27958 26479 28929 29906 41766 41214 33019 31038 30734 33221 24264 22035 28434 35047 26505 22399 N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+ N(2)-Acetyllysine 3840 1555 12744 8916 5129 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+ N-Cyclohexylformamide 1820 3995 1661 1676 2867 5895 6364 2913 3209 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+ N-Cyclohexylformamide 20141 18299 41832 19731 21453 42203 28637 17362 16774 21597 14996 22569 21221 25024 23223 38077 23389 NICOTINAMIDE (CAS# 98-92-0); (M+H)+ Niacinamide 544529 498269 345985 338502 346930 287016 280043 252310 NICOTINAMIDE MONONUCLEOTIDE (CAS# 1094-61-7); (M+H)+ Nicotinamide ribotide 10761 9872 15136 30240 13919 3450 14787 NICOTINATE (CAS# 59-67-6); (M+H)+ Nicotinic acid 656073 473379 515796 337898 287284 636248 607746 734022 484956 532405 537842 665188 557345 588770 498611 420588 553720 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+ N-Methyl-D-aspartic acid 4285005 3815079 4039945 3565460 3924050 3889579 4136452 N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+NA)+ N-Methyl-D-aspartic acid 62463 54299 54121 65234 44433 75034 79374 77018 88853 80750 88589 78761 59815 53860 65216 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+H)+[-H2O] N-Methyl-glutamic acid 10564 24659 8711 4127 5122 6533 8459 25697 9713 6962 6679 9365 16966 10180 5137 9354 6107 N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+ Trigonelline 26586 40049 43073 30682 42431 14292 34998 41063 N-OLEOYLGLYCINE (CAS# 2601-90-3); (M+H)+ N-Oleoyl glycine 4736 2350 7225 NONANOATE (CAS# 112-05-0); (M+NA)+ Pelargonic acid 5923 NORADRENALINE (CAS# 51-41-2); (M+H)+ Xi-Norepinephrine 122308 97977 120636 117888 118328 94953 171800 181694 165909 122180 161258 145566 139092 109023 136109 108804 124377 145503 NORADRENALINE (CAS# 51-41-2); (M+H)+[-H2O] Xi-Norepinephrine 26940 23300 28457 NORLEUCINE (CAS# 327-57-1); (M+H)+ Norleucine 34900000 37200000 35400000 35000000 31600000 25800000 29300000 26800000 28700000 29500000 28900000 28400000 35000000 32900000 27400000 26600000 31900000 32600000 NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O] Normetanephrine 26900000 28900000 26100000 23500000 21400000 17000000 23800000 25700000 23900000 22200000 22300000 21100000 25300000 25100000 23900000 23400000 20900000 21500000 NORVALINE (CAS# 6600-40-4); M+[-CO2H] Norvaline 3185333 3127173 3085064 2838933 2503292 2080606 2961512 3008413 3176640 2189363 2383313 2427020 2639883 2488752 2502277 2596447 2665952 2904787 NORVALINE (CAS# 6600-40-4); (M+H)+ Norvaline 5280767 5240591 5211652 4746906 3368606 2658825 5307277 5251789 5383002 4037160 4149834 4135418 4615452 4222910 4603416 4685595 3651026 3995546 N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+ 3-Methylhistidine 3926 3399 4176 6259 3840 3648 2495 3156 3842 2336 5084 4762 O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+ CAR 2:0 3144290 3340244 2794556 2387488 2136250 1815497 1735137 1660538 1428688 1830553 1847462 1882784 1410128 1856145 1350001 2181542 1606532 1506225 OLEAMIDE (CAS# 301-02-0); (M+H)+ Oleamide 1142 1706 OLEIC ACID (CAS# 112-80-1); (M+H)+ Oleic acid 1046 OLEIC ACID (CAS# 112-80-1); (M+NA)+ Oleic acid 601224 316736 481524 541207 371199 630789 52450 449723 486022 581420 784217 27713 19620 502242 389288 633925 388997 539823 OMEPRAZOLE (CAS# 73590-58-6); (M+H)+ Omeprazole 35457 3250 6428 2103 O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M+H)+ DL-O-Phosphoserine 1425 1264 1558 1999 O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M+NA)+ DL-O-Phosphoserine 2438 2569 4385 3475 4382 O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (M+H)+ DL-O-Phosphoserine 67106 64714 56472 83896 65009 71744 55793 57951 74029 79704 71908 72436 O-PHOSPHOSERINE (CAS# 407-41-0); (M+H)+ DL-O-Phosphoserine 67106 64714 56472 82462 65009 71744 55793 57951 74029 79704 71908 72436 OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+ Ophthalmic acid 2887035 2713325 2464889 4343737 3992502 3126652 2972006 3050050 2966253 2561799 2337760 2541085 1894912 2261067 1850830 1411800 1264636 1264409 O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M+H)+ o-Succinylhomoserine 12936 1824 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2 Oxidized glutathione 14200000 14200000 15700000 13000000 9239662 10600000 9661936 9063916 8569482 9997338 11900000 12300000 12200000 13100000 14200000 13000000 12600000 12700000 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+ Oxidized glutathione 9320334 8942590 9604090 6806620 4742931 6046585 5621963 5213739 4663463 6293702 7579914 7459175 6957153 7777564 8203404 8022557 6847254 6798811 PALATINOSE (CAS# 343336-76-5); (M+NA)+ Palatinose 3716 1753 4513 6866 39307 6781 8621 8059 8637 20852 20476 6664 4426 7918 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+ CAR 16:0 184087 238488 225629 347461 292172 321981 103251 106393 74725 222729 219414 209485 431358 1183013 596493 145050 107064 106504 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+NA)+ CAR 16:0 131400 185674 164887 264572 221399 235226 80642 81120 55551 156700 156233 137332 342137 908086 454597 105006 78824 77985 PANTOTHENATE (CAS# 79-83-4); (M+H)+ Pantothenic acid 1996725 2199977 1832680 1904087 1698148 1368352 2892279 2888271 2447548 2359889 2393905 2160920 2021767 2286167 1834218 3324324 2677690 2627192 PANTOTHENATE (CAS# 79-83-4); (M+NA)+ Pantothenic acid 3167181 3517048 2958532 2951726 2647409 2017443 4271198 4374818 3729456 3513903 3643104 3255185 3187138 3554849 2898059 4829596 4066488 3954507 PARAXANTHINE (CAS# 611-59-6); (M+NA)+ Paraxanthine 23955 22149 22931 29886 54064 45037 36357 26848 45815 38398 12881 34179 PHENETHYLAMINE (CAS# 64-04-0); (M+H)+ Phenylethylamine 7913 15753 PHENYLALANINE (CAS# 63-91-2); (M+H)+ Phenylalanine 26900000 28900000 26100000 23500000 21400000 17000000 23800000 25700000 23900000 22200000 22300000 21100000 25300000 25100000 23900000 23400000 20900000 21500000 PHENYLALANINE (CAS# 63-91-2); (M+NA)+ Phenylalanine 411314 368344 413537 387245 363790 336009 422391 410206 423645 391141 392708 376267 377520 329551 419462 363725 355456 356493 PHOSPHOCREATINE (CAS# 67-07-2); (M+H)+ Phosphocreatine 520012 431258 575759 741182 574854 965042 693831 656416 433437 347974 339154 425540 PHTHALATE (CAS# 88-99-3); (M+NA)+ Phthalic acid 5693 4159 11020 14121 6858 28258 18304 8406 1811 PHYLLOQUINONE (CAS# 84-80-0); (M+H)+ Phylloquinone 11361 9763 7554 53796 PICOLINIC ACID (CAS# 98-98-6); (M+H)+ Picolinic acid 75357 28726 515796 337898 287284 636248 607746 734008 484956 532405 537842 2859 557465 588823 498611 420588 553720 PINITOL (CAS# 10284-63-6); (M+NA)+ Pinitol 5212 6211 14929 20479 17671 12176 27616 4682 3535 7301 6475 2818 6345 PIPECOLATE (CAS# 535-75-1); (M+H)+ Pipecolic acid 34867 35640 43305 53432 46465 41856 32902 29274 32729 27712 29828 27767 41105 32631 41566 25033 36168 33033 PIPECOLATE (CAS# 535-75-1); (M+NA)+ Pipecolic acid 30460 28184 32569 28728 23300 32743 34347 35501 25504 36696 21284 18567 25735 33140 PORPHOBILINOGEN (CAS# 487-90-1); (M+NA)+ Porphobilinogen 2107 2899 PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+H)+ 2464 2330 2375 1925 1035 2000 PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+NA)+ 2417 1842 PROGESTERONE (CAS# 57-83-0); (M+H)+ Progesterone 1325 1388 1527 1123 PROLINE (CAS# 147-85-3); (M+H)+ Proline 2242767 2145231 1998373 1874565 1555260 1396040 2009663 2140959 2351755 1448865 1477894 1384638 1423355 1346006 1392056 2416235 2773607 2713753 PROLINE (CAS# 147-85-3); (M+NA)+ Proline 1715 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+NA)+ PGE2 4976 4493 3151 2560 1366 1921 1702 4805 1007 5359 2874 4207 2794 PTERIN (CAS# 2236-60-4); (M+H)+ Pterin 1783 2879 PURINE (CAS# 120-73-0); (M+H)+ Purine 1289 PYRIDOXAL (CAS# 66-72-8); (M+H)+ Pyridoxal 23934 20789 19122 22283 19585 24792 16391 23827 21560 21729 24980 24518 20250 PYRIDOXAL (CAS# 66-72-8); (M+H)+[-H2O] Pyridoxal 19198 30844 12656 23677 PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (M+H)+ Pyridoxal 5'-phosphate 78330 77985 68719 54615 55733 36958 51647 51785 49199 56779 48611 54515 52322 66031 52396 54758 41849 41573 PYRIDOXINE (CAS# 65-23-6); (M+H)+ Pyridoxine 1028762 1037720 970041 807114 782607 578491 1087432 1097007 1029636 968030 1169572 1188525 1080399 1106228 1015094 926835 713384 849211 QUINATE (CAS# 77-95-2); (M+NA)+ Quinic acid 1785 QUINOLIN-2-OL (CAS# 59-31-4); (M+NA)+ 2-Hydroxyquinoline 1988 1180 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+ MG 14:0 52702 42135 64529 59250 49714 77923 50484 56085 54606 82480 54393 70162 71638 44526 47078 52357 67826 RAFFINOSE (CAS# 512-69-6); (M+K)+ Raffinose 20408 19072 13420 16602 15716 13816 65909 41528 53151 21928 25066 18125 56264 39676 44752 39043 23722 24518 RAFFINOSE (CAS# 512-69-6); (M+NA)+ Raffinose 7538 7084 5084 7518 3774 40338 29976 26515 16430 22623 RIBOFLAVIN (CAS# 83-88-5); (M+H)+ Riboflavin 14908 8942 7001 5103 4210 3151 7804 7542 9206 10104 8131 8297 7918 9523 8365 9065 5151 6082 RIBOFLAVIN (CAS# 83-88-5); (M+NA)+ Riboflavin 38471 22992 17856 11954 9166 8041 23904 22525 21082 24535 27513 25677 23065 25630 23936 25018 16176 17459 (S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M+H)+ Mimosine 1404 2168 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+ S-Adenosylhomocysteine 251067 244521 200345 141504 100089 88249 90320 77723 237889 163566 172920 154709 184921 116187 97806 99131 S-ADENOSYLMETHIONINE (CAS# 29908-03-0); (M+H)+ S-Adenosylmethionine 100303 115937 77852 78131 77474 211589 76955 41705 337285 128963 67374 92404 79505 52895 222832 50707 50226 56674 SALICYLAMIDE (CAS# 65-45-2); (M+H)+ Salicylamide 3190 SARCOSINE (CAS# 107-97-1); (M+H)+ Sarcosine 118301 127859 119151 150762 135526 116623 82821 69121 96690 119783 124469 124100 103850 112517 83808 SEBACIC ACID (CAS# 111-20-6); (M+NA)+ Sebacic acid 4147 1443 SELENOCYSTAMINE (CAS# 2697-61-2); (M+H)+ Selenocystamine 2987 3612 7272 5360 13583 2401 3667 2656 1746 2308 4922 8069 SERINE (CAS# 56-45-1); (M+H)+ Serine 30967 30302 30837 27082 23342 18024 24315 24837 23894 23331 21106 24183 26178 24292 21070 22016 24993 SHIKIMATE (CAS# 138-59-0); (M+NA)+ Shikimic acid 1217 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+ sn-Glycero-3-phosphocholine 370609 458980 813500 694462 691262 647680 759423 825436 205463 338341 488808 572528 60684 114599 52643 184993 358756 397449 SPERMIDINE (CAS# 124-20-9); (M+H)+ Spermidine 338346 327516 262184 96327 75369 76669 342675 156077 260928 231424 168619 214579 123803 131343 49915 135242 103824 134322 SPERMINE (CAS# 71-44-3); (M+H)+ Spermine 3828 2546 2817 4039 4914 1983 1520 3330 5117 SPHINGANINE (CAS# 764-22-7); (M+H)+ Sphinganine 5330 16653 18627 9264 5144 7306 17352 44457 4533 3982 4739 42227 17963 14722 12893 12337 SPHINGOSINE (CAS# 123-78-4); (M+H)+ Sphingosine 12745 43524 43048 20821 15599 18415 60533 48290 23698 9305 15125 13374 11711 107400 37155 47893 37230 38108 SPHINGOSINE (CAS# 123-78-4); (M+H)+[-H2O] Sphingosine 18686 18211 7639 25192 20456 5419 49235 16926 20582 15887 SPHINGOSINE (CAS# 123-78-4); (M+NA)+ Sphingosine 149276 151772 75268 213517 157959 75793 385718 128576 176359 130006 133117 SQUALENE (CAS# 111-02-4); (M+K)+ Squalene 1006 STACHYOSE (CAS# 54261-98-2); (M+K)+ Stachyose 15467 13811 9624 11389 10784 8320 35089 21075 30462 14045 10820 11293 24232 18786 22805 18275 12121 11866 STACHYOSE (CAS# 54261-98-2); (M+NA)+ Stachyose 6647 4287 1353 34307 17302 21778 9197 10332 6954 21209 17919 8796 6618 8050 SUBERIC ACID (CAS# 505-48-6); (M+NA)+ Suberic acid 20051 19750 34839 22696 21409 16107 19205 SUCROSE (CAS# 57-50-1); (M+NA)+ Sucrose 4708 1753 4513 6866 39307 6781 8621 8059 8637 20852 20476 6664 4426 7918 SULFADIMETHOXINE (CAS# 122-11-2); (M+NA)+ Sulfadimethoxine 3293 TAURINE (CAS# 107-35-7); (M+H)+ Taurine 49409 43879 36409 69564 84767 75515 TAURINE (CAS# 107-35-7); (M+K)+ Taurine 17127 20067 14651 13888 5073 3924 4466 8135 23182 28712 TAURINE (CAS# 107-35-7); (M+NA)+ Taurine 22578 16544 18505 12039 16938 8821 29935 33378 36142 14453 17786 4912 5339 30873 25727 33371 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+ Taurolithocholic acid 29370 17069 32598 21056 16355 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+[-H2O] Taurolithocholic acid 44639 53530 6232 28615 7109 19926 24598 THEOBROMINE (CAS# 83-67-0); (M+NA)+ Theobromine 21913 26116 20447 20218 13788 33655 37349 36094 29482 40545 42886 41208 33659 44761 18923 19903 30663 THEOPHYLLINE (CAS# 58-55-9); (M+NA)+ Theophylline 23955 22327 22931 21010 30242 54100 44690 35503 26848 41036 39263 45168 13051 31019 THIAMIN (CAS# 59-43-8); M+ Thiamine 340402 323038 338837 376647 347081 322788 340210 347362 357396 360633 382591 393740 381275 373453 388752 273603 266634 301082 THIAMIN (CAS# 59-43-8); M+[-C6H9NOS] Thiamine 74191 73198 76169 81168 74322 64149 71861 78087 77786 65165 80814 84026 74983 79253 83494 52598 51374 66062 THREONINE (CAS# 72-19-5); (M+H)+[-H2O] Threonine 121633 128107 316881 345973 279123 325294 291114 300513 311570 279186 312094 THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (M+NA)+ Thyrotropin releasing hormone 3118 TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M+H)+ trans-4-Hydroxyproline 6471 5599 3638 5187 3232 3669 7339 TRICARBALLYLIC ACID (CAS# 99-14-9); (M+H)+[-H2O] 1,2,3-Propanetricarboxylic acid 16023 TRYPTAMINE (CAS# 61-54-1); (M+H)+ Tryptamine 1597 4254 2734 TRYPTOPHANAMIDE (CAS# 20696-57-5); (M+H)+ Tryptophanamide 2955 7304 4113 5310 1929 7745 TRYPTOPHAN (CAS# 73-22-3); (M+H)+ Tryptophan 5591797 6463139 5466346 4712035 4799320 4205242 4162906 4734431 4173346 4769843 5211635 4284194 4859360 3594775 3738198 TRYPTOPHAN (CAS# 73-22-3); (M+NA)+ Tryptophan 383867 396256 382559 229517 367431 353854 326687 330427 367230 326980 343556 332414 331227 349515 279621 292676 TYROSINE (CAS# 60-18-4); (M+H)+ Tyrosine 17200000 18300000 17000000 14400000 13900000 10400000 14800000 15300000 15300000 13000000 12400000 12700000 14900000 15600000 14200000 13400000 12500000 13000000 UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M+H)+[-H2O] UDP-N-acetylgalactosamine 2884 UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M+NA)+ UDP-N-acetylgalactosamine 10859 29008 31239 32007 37912 27708 23296 30319 21918 12608 21728 19880 24029 21899 28549 15021 20423 21305 URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M+H)+ Uracil-5-carboxylic acid 1037 URATE (CAS# 69-93-2); (M+H)+ Uric acid 53666 URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M+H)+ UMP 1187 1085 URIDINE (CAS# 58-96-8); (M+H)+ Uridine 22836 10137 2484 URIDINE (CAS# 58-96-8); (M+NA)+ Uridine 147957 58515 42102 26538 15409 31289 16762 37222 58906 48474 26108 38703 27288 24219 18589 UROCANATE (CAS# 104-98-3); (M+H)+ Urocanic acid 33045 8176 43344 5235 29961 7087 22623 28306 29313 37334 26061 33142 URSODIOL (CAS# 128-13-2); (M+NA)+ Ursodeoxycholic acid 17145 2719 21552 VALINE (CAS# 72-18-4); (M+H)+ Valine 5341122 5242998 5211652 4814638 3368606 2658825 5307277 5251789 5594289 4037160 4149429 4164647 4612788 4222910 4603416 4519066 3651026 3995546 VALINE (CAS# 72-18-4); (M+NA)+ Valine 20826 17359 14596 32576 33386 23083 11765 23270 9814 XANTHINE (CAS# 69-89-6); (M+H)+ Xanthine 74389 46389 47466 48995 43002 30424 68685 61432 61059 53423 39400 XANTHOSINE 5^-PHOSPHATE (CAS# 523-98-8); (2M+H)+ XMP 15148 10173 6461 XANTHOSINE 5^-PHOSPHATE (CAS# 523-98-8); (M+H)+ XMP 1380 XANTHOSINE (CAS# 146-80-5); (M+H)+ Xanthosine 41640 39367 14751 10543 8083 23490 23959 20788 32741 32546 28305 39539 39283 36965 20064 16959 16330 XANTHURENIC ACID (CAS# 59-00-7); (M+H)+ Xanthurenic acid 8002 7426 4517 5679 4596 2578 6396 7701 5740 4806 4158 5601 7452 6543 4034 8110 6641 8039 XYLOSE (CAS# 58-86-6); (2M+NA)+[-H2O] Xylose 21646 10329 6396 36713 ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+ trans-Zeatin 6162313 6914733 6905322 8953278 8101013 7108769 8299518 8473119 7684097 6705049 7567983 7854297 6426546 9092691 6536291 8776292 6874302 7881635