metabolite_name S00016981 S00016982 S00016983 S00016984 S00016985 S00016986 S00016987 S00016988 S00016989 (S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M-H)- 4850 (S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)- 948025 701702 760863 1379564 2442746 1682606 2656435 1493787 1693341 (S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)- 1639 3028 1-METHYLADENOSINE (CAS# 15763-06-1); (M+CL)- 1308 2454 16774 9300 1-METHYLURIC ACID (CAS# 708-79-2); (M-H)- 8392 36039 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M-H)- 7260 5243 11-DEOXYCORTISOL (CAS# 152-58-9); (M+CL)- 64028 30468 49289 128764 110256 82642 134049 70699 65440 11-DEOXYCORTISOL (CAS# 152-58-9); (M+HCOO)- 289159 139176 219692 752164 607028 360433 598419 323325 293951 16:0 LYSO PC (CAS# 17364-16-8); (M+CL)- 30555 23009 28275 23945 23908 29140 30606 21538 25978 16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)- 1028363 718274 958230 932691 765810 1134643 956838 758908 849085 16:0-18:0 PC (CAS# 59403-51-9); (M+CL)- 3440 6223 6209 18:0 LYSO-PE (CAS# 69747-55-3); (M-H)- 94963 41889 67240 61094 58123 113584 132645 152637 58817 2'-DEOXYGUANOSINE (CAS# 961-07-9); (M-H)- 5120 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)- 218107 215636 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+HCOO)- 23639 1981 2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)- 106626 91067 47469 229210 283185 82599 1931696 1481254 278022 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M-H)- 8249 1336 18879 33686 2-HYDROXYBUTYRATE (CAS# ); (M-H)- 36331 49359 33197 149911 145015 59641 288660 55128 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)- 76430 33523 31002 78229 79387 54539 174568 183546 52681 2-METHYLMALEATE (CAS# 498-23-7); (M-H)- 65484 19941 34361 26360 84689 76678 25247 19870 24041 2-OXOADIPATE (CAS# 3184-35-8); (M-H)- 46386 21816 20:0 LYSO PC (CAS# 108341-80-6); (M+CL)- 1287 20:0 LYSO PC (CAS# 108341-80-6); (M+HCOO)- 15505 12388 16367 13231 14873 11155 15832 15667 3-(2-HYDROXYPHENYL)PROPANOATE (CAS# 495-78-3); (M-H)- 21781 15901 32057 13204 14740 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)- 122098 114486 58766 64612 69243 535211 81371 204040 90119 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)- 192729 86081 261170 342977 387314 1527313 874176 506944 3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M-H)- 61754 14625 10865 22148 33929 26828 15059 3-HYDROXYBENZOATE (CAS# 99-06-9); (M-H)- 6387 2688 3481 2898 3195 7443 6509 5363 3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)- 1348 2055 1428 3-HYDROXYPYRUVIC ACID (CAS# 1113-60-6); (M-H)- 43720 49891 18384 10440 27551 27170 37730 26330 3-METHOXYTYROSINE (CAS# 4214-13-5); (M-H)- 1911 3559 4602 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)- 80939 32956 30774 78229 79387 54539 171791 189309 52681 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)- 36551 11458 21299 9583 28016 49960 36390 50473 7773 3-NITRO-L-TYROSINE (CAS# 621-44-3); (M-H)- 2806 52731 3-PHOSPHOGLYCERATE (CAS# ); (M-H)- 1147 3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+CL)-[-H2O] 6661 3740 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M-H)- 24207 10837 15573 4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M-H)- 1363 4-COUMARATE (CAS# 501-98-4); (M-H)- 19829 2999 16072 4720 5995 25046 6975 50050 4225 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M-H)- 7461 8195 10609 14764 4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M-H)- 61754 16002 10865 22148 33929 26828 15883 4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)- 15485 5057 3441 4614 5342 3925 14280 22830 4779 4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M-H)- 1646 2043 2214 5760 6203 4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)- 1699390 1008109 1693179 1910924 3468367 3077080 3399897 2056420 2754925 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)- 1699246 1007878 1692968 1910795 3467628 3077080 3399566 2056392 2754611 4-NITROCATECHOL (CAS# 3316-09-4); (M-H)- 32294 34479 12011 4-NITROPHENOL (CAS# 100-02-7); (M-H)- 115342 15422 16668 21778 21158 30241 96430 97550 19886 4-PYRIDOXATE (CAS# 82-82-6); (M-H)- 125173 138987 823433 206256 467129 1083372 228075 445994 402740 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)- 2127 3108 6099 7084 4205 13587 6025 7702 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)- 1924 1122 3449 4105 2609 7806 5565 5-AMINOPENTANOATE (CAS# 660-88-8); (M-H)- 2110 8100 7581 9990 11786 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M-H)- 1500 18553 12957 55590 9293 27028 5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M-H)- 8136 5-OXOPROLINE (CAS# 4042-36-8); (M-H)- 689461 5-VALEROLACTONE (CAS# 542-28-9); (M+HCOO)- 27334 5343 24705 96044 129836 187319 366474 39375 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)- 36551 11458 21299 9583 28016 49960 38651 50473 7773 ACETOACETATE (CAS# 541-50-4); (M-H)- 18551 23281 22916 27813 30689 23664 29620 25211 35042 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M-H)- 164885 71854 80731 2154 86399 ADENOSINE 5'-PHOSPHOSULFATE (CAS# 485-84-7); (M-H)- 1007 6176 4001 2485 1529 2312 ADIPIC ACID (CAS# 124-04-9 ); (M-H)- 80939 32956 30774 78229 79387 54539 171791 189309 52681 ALLANTOIN (CAS# 97-59-6); (M-H)- 198333 213602 82639 43353 116722 128714 78105 ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O] 192729 140396 261170 342977 387314 1527313 874176 506944 ALPHA-HYDROXYISOBUTYRIC ACID (CAS# 594-61-6); (M-H)- 36331 49359 33197 149911 145015 59641 288660 55128 ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M-H)- 253997 110869 108933 129286 160573 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)- 64114 74322 80080 78339 79020 136479 103592 ARACHIDIC ACID (CAS# 506-30-9); (M-H)- 2049 ARACHIDONATE (CAS# 506-32-1); (M-H)- 843271 855508 903684 952802 737774 1388278 1308795 716684 1651848 AZELAIC ACID (CAS# 123-99-9); (M-H)- 133900 69385 73257 945821 513127 168521 212945 52629 BEHENIC ACID (CAS# 112-85-6); (M-H)- 1419 BENZALDEHYDE (CAS# 100-52-7); (M+HCOO)- 2043 2214 5760 6203 BENZOATE (CAS# 65-85-0); (M-H)- 61754 16002 9347 22148 33929 26828 14112 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85-0); (M-H)- 1437 BETA-CAROTENE (CAS# 7235-40-7); (M-H)- 1511 1661 BETA-MALTOSE (CAS# 69-79-4); (M+CL)- 76792 81598 BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)- 1959 2318 BIOTIN (CAS# 58-85-5); (M-H)- 8468 8330 3910 11038 34857 BOC-LYS-OH (CAS# 13734-28-6); (M-H)- 1337 3092 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+CL)- 8913 10817 11656 12768 CATECHOL (CAS# 120-80-9); (M-H)- 7508 5597 54883 25585 67510 13874 54689 45684 CELLOBIOSE (CAS# 528-50-7); (M+CL)- 76792 81598 CHOLATE (CAS# 81-25-4); (2M-H)- 109727 135201 11299 61155 1270618 839094 10600000 1478425 2164244 CHOLATE (CAS# 81-25-4); (M+CL)- 80681 86543 25096 59058 316640 250266 1765737 338318 427740 CHOLATE (CAS# 81-25-4); (M-H)- 1501420 1680419 466260 1113688 4685096 3855546 9566350 4932002 5746767 CINNAMIC ACID (CAS# 140-10-3); (M-H)- 1190 CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)- 8016 4355 3393 9607 8629 3901 21395 11463 5476 CIS-ACONITATE (CAS# 585-84-2); (M-H)- 490358 2038979 2061108 2107636 2643315 2250010 2544889 1890835 CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)- 155931 236442 223522 569826 493671 233173 646727 370155 308224 CIS-ZEATIN (CAS# 1637-39-4); (M+CL)- 1882279 1929714 2317029 2362394 2512422 3207563 2583298 2433623 2604889 CIS-ZEATIN (CAS# 1637-39-4); (M-H)- 3326870 3652154 4052239 4121941 4713193 6301249 4333289 4239989 4845507 CITRAMALATE (CAS# 2306-22-1); (M-H)- 134041 72194 168927 117725 124124 318999 325671 297429 198560 CITRATE (CAS# 77-92-9); (M-H)- 3290394 1698698 12700000 13600000 13100000 17600000 14800000 14700000 13600000 CITRULLINE (CAS# 372-75-8); (M-H)- 139824 122705 110697 45594 61717 71273 120911 158679 114440 CORTICOSTERONE (CAS# 50-22-6); (M+CL)- 63636 30468 49020 128522 109407 82408 133561 70699 65346 CORTICOSTERONE (CAS# 50-22-6); (M+HCOO)- 289410 138932 219990 752304 607317 360433 598521 323356 294151 CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)- 133900 69343 73257 945821 512667 168521 212945 53025 CYTIDINE (CAS# 65-46-3); (M+CL)- 4174 CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+CL)- 2471 2596 D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)- 388354 457483 98504 294571 40018 59504 261629 541924 81771 D-LYXOSE (CAS# 1114-34-7); (M+CL)- 5976 5551 4237 2490 D-LYXOSE (CAS# 1114-34-7); (M+HCOO)- 375263 457483 98504 294571 57962 261629 548578 81771 D-LYXOSE (CAS# 1114-34-7); (M-H)- 38345 36480 27539 40725 44729 48297 62234 12728 42107 D-ORNITHINE (CAS# 348-66-3); (M-H)- 44547 45180 17895 21873 24412 40967 44806 41575 D-PSICOSE (CAS# 551-68-8); (M+CL)- 22500000 23800000 14500000 16300000 20100000 21200000 25200000 26200000 22800000 D-TAGATOSE (CAS# 87-81-0); (M+CL)- 22500000 23800000 14500000 16300000 20100000 21200000 25200000 26100000 22800000 DECANOATE (CAS# 334-48-5); (M-H)- 1249 DEHYDROASCORBATE (CAS# 490-83-5); (M+CL)- 71053 3537 3545 5100 DEHYDROASCORBATE (CAS# 490-83-5); (M+HCOO)- 4340 4613 DEHYDROASCORBATE (CAS# 490-83-5); (M-H)- 58580 2231152 2114753 2153409 3708450 3675536 3651349 2214544 DEOXYADENOSINE (CAS# 16373-93-6); (M+CL)- 15160 16523 22324 27224 17242 49355 53701 18886 DEOXYCHOLIC ACID (CAS# 83-44-3); (2M-H)- 3474 11464 1824 283479 31761 20953 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+CL)- 3988 4606 84920 20973 5639 DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)- 93983 149955 52101 311865 123234 2182741 758218 208512 DEOXYCYTIDINE (CAS# 951-77-9); (M+CL)- 40559 51416 45842 18602 19875 87487 14434 30197 DEOXYCYTIDINE (CAS# 951-77-9); (M+HCOO)- 12042 3282 2757 DEOXYURIDINE (CAS# 951-78-0); (M+CL)- 157753 123025 428395 300590 816445 229321 204828 643649 DEOXYURIDINE (CAS# 951-78-0); (M+HCOO)- 17487 17816 74387 61805 DEOXYURIDINE (CAS# 951-78-0); (M-H)- 21410 20459 47128 30469 29550 77955 15833 19738 DGMP (CAS# 902-04-5); (M-H)- 143302 71854 80731 86399 DIACETYL (CAS# 431-03-8); (M+HCOO)- 58995 34620 31449 68304 22260 62091 59877 38978 DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)- 326188 361659 375619 429780 332716 642985 1278689 558575 595034 DUMP (CAS# 964-26-1); (M-H)- 7755 EDTA (CAS# 60-00-4); (M-H)- 7818126 11700000 18400000 66200000 1357648 8335097 ELAIDIC ACID (CAS# 112-79-8); (M-H)- 155931 236442 223522 569826 493671 233173 646727 370155 308224 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)- 906049 992592 1135206 1088575 1349623 2129298 1345083 1248320 1449935 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)- 7166199 7820948 8656325 8504066 10100000 15900000 9987653 9308424 10800000 ERUCIC ACID (CAS# 112-86-7); (M-H)- 1854 1396 1809 1503 1333 1642 1507 1578 ETHANOLAMINE PHOSPHATE (CAS# 1071-23-4); (M-H)- 36861 33278 ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)- 92881 62279 57006 14560 17762 69802 15336 26890 FRUCTOSE (CAS# 57-48-7); (M+CL)- 22500000 23800000 14500000 16300000 20100000 21200000 25200000 26100000 22800000 FRUCTOSE (CAS# 57-48-7); (M+HCOO)- 38734 28226 86670 310487 155787 174898 104081 105639 128198 FUMARATE (CAS# 110-17-8); (M-H)- 52416 35688 12797 23001 24665 22555 54372 38862 GALACTARATE (CAS# 526-99-8); (M-H)- 9994 9944 15302 13423 GALACTURONIC ACID (CAS# 91510-62-2); (M-H)- 16761 3333 9478 8999 GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)- 58995 34620 32345 68304 22133 62091 59877 39008 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)- 64114 74322 80080 78415 79020 136479 103592 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)- 15832 17508 21412 22198 33507 106571 31793 27052 36095 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)- 47199 51921 59135 54640 66692 105469 64672 63182 71782 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)- 654496 708837 790946 803702 964843 1565485 938733 879039 1016850 GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O] 158951 249890 13900000 12200000 12700000 20200000 21200000 20100000 15600000 GLUCARIC ACID (CAS# 87-73-0); (M-H)- 9994 9944 15302 13423 GLUCONIC ACID (CAS# 526-95-4); (M-H)- 388354 457483 98504 294571 40018 59504 261629 541924 81771 GLUCOSE (CAS# 50-99-7); (2M+CL)-[-H2O] 81598 GLUCOSE (CAS# 50-99-7); (2M+HCOO)-[-H2O] 2318 GLUCOSE (CAS# 50-99-7); (M+CL)- 22500000 23800000 14500000 16300000 20100000 21200000 25200000 26100000 22800000 GLUCURONIC ACID (CAS# 6556-12-3); (M+CL)- 4588 GLUCURONIC ACID (CAS# 6556-12-3); (M-H)- 16761 3333 7297 6395 GLUTAMINE (CAS# 56-85-9); (M-H)- 353263 286990 98493 118410 221750 119020 134428 302280 GLUTARATE (CAS# 110-94-1); (M-H)- 58995 34620 40296 32345 68304 22133 62091 59877 39008 GLUTATHIONE (CAS# 27025-41-8); (M-H)- 8937 8211 10085 26156 8559 30457 9866 7006 8869 GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O] 192729 86081 261170 342977 387314 1527313 874176 506944 GLYCERATE (CAS# 473-81-4); (M-H)- 12851 6290 3075 6871 5436 GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)- 9922 GLYCINE (CAS# 56-40-6); (M-H)- 7035 GLYCOCHOLATE (CAS# 475-31-0); (2M-H)- 15543 15537 GLYCOCHOLATE (CAS# 475-31-0); (M-H)- 184964 172369 33003 49851 213575 297325 1290903 1297985 2059872 GLYOXYLATE (CAS# 298-12-4); (M-H)- 1413 GUANINE (CAS# 73-40-5); (M-H)- 1815 GUANOSINE (CAS# 118-00-3); (M+CL)- 1169 GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (2M-H)+ 286287 223851 250579 245873 307873 283432 266518 GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M-H)- 4660 4170 6510 3367 HEPTADECANOATE (CAS# 506-12-7); (M-H)- 5097 3767 3660 5033 5113 4684 14295 10373 5844 HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)- 1065 HIPPURATE (CAS# 495-69-2); (M-H)- 589940 567639 2334621 339808 1030095 3826946 1819534 627988 2570254 HOMOVANILLATE (CAS# 306-08-1); (M-H)- 1576 HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)- 1396226 331822 408524 399709 425216 385903 643691 323606 427689 HYPOTAURINE (CAS# 300-84-5); (M-H)- 1828 INDOLE-3-ACETATE (CAS# 87-51-4); (M-H)- 3710 5809 1923 9695 5478 4545 2844 INOSINE (CAS# 58-63-9); (M+CL)- 18211 24110 INOSINE (CAS# 58-63-9); (M-H)- 22772 94540 15018 24324 INOSINE 5'-DIPHOSPHATE (CAS# 86-04-4); (M-H)- 192286 2504 216883 203998 179958 175272 ISOCITRATE (CAS# 320-77-4); (M-H)- 161450 248888 14200000 12500000 12900000 20300000 21200000 20100000 16900000 ISOLEUCINE (CAS# 73-32-5); (M-H)- 450001 329635 520234 512579 532116 476835 545458 470653 ITACONATE (CAS# 97-65-4); (M-H)- 65046 19941 26360 84689 76678 24041 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (2M-H)- 24641 35521 59808 85832 134504 49677 59460 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)- 2305752 2431633 2762525 3337409 4023228 5312470 3217043 3284444 3506085 KYNURENINE (CAS# 343-65-7); (M-H)- 33982 L-ARGININE (CAS# 74-79-3); (M-H)- 12284 12621 10024 L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M-H)- 2104 2165 1935 L-GULONATE (CAS# 6322-07-2); (M+CL)+[-H2O] 1110 2220 1333 L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O] 21821 10747 8527 17108 50068 32171 16007 L-GULONATE (CAS# 6322-07-2); (M-H)- 375263 457483 98363 294571 39671 49549 261629 541924 81771 L-HISTIDINE (CAS# 71-00-1); (M-H)- 81130 30121 96525 39985 45400 73174 52383 54262 111840 L-METHIONINE SULFOXIMINE (CAS# 15985-39-4); (M-H)- 1201 L-ORNITHINE (CAS# 70-26-8); (M-H)- 44547 45180 17895 21873 24412 40967 44806 41575 L-RHAMNOSE (CAS# 10030-85-0); (M+CL)- 220051 217087 L-RHAMNOSE (CAS# 10030-85-0); (M+HCOO)- 23639 2971 L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)- 185189 206452 263464 232091 281254 497956 219430 205792 317460 L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)- 194602 204725 228435 254175 271284 416437 259757 270128 292684 LACTOSE (CAS# 63-42-3); (M+CL)- 76792 81598 LACTOSE (CAS# 63-42-3); (M-H)- 1741 1412 14367 8124 7468 LANTHIONINE (CAS# 3183-08-2); (M-H)- 2620 9077 LAURIC ACID (CAS# 143-07-7); (M-H)- 6909 3543 1677 1886 LEUCINE (CAS# 328-39-2); (M-H)- 450001 329635 520234 512205 535742 476835 545582 467938 LEUKOTRIENE B4 (CAS# 71160-24-2); (M-H)- 1677 9303 15625 104911 8426 LIGNOCERIC ACID (CAS# 557-59-5); (M-H)- 5477 2591 2142 2255 3628 5210 2642 5243 3109 LINOLEATE (CAS# 60-33-3); (M-H)- 232090 408646 340931 403455 468121 346922 994566 667244 412077 LYSINE (CAS# 56-87-1); (M-H)- 16620 4772 26311 27848 12946 32739 18216 10867 32189 MALATE (CAS# 97-67-6); (M-H)- 594455 338282 170319 306267 563311 564048 554200 332968 223217 MALEIC ACID (CAS# 110-16-7); (M-H)- 51965 168291 12797 23001 24665 84846 45264 38862 51526 MALONATE (CAS# 141-82-2); (M-H)- 44013 49891 18384 10440 27551 27170 37730 26330 MALONIC ACID-D4 (CAS# 813-56-9); (M-H)- 44013 49891 18384 10440 27551 27170 37730 26330 MALTOSE (CAS# 69-79-4); (M+CL)- 76792 81598 MALTOSE (CAS# 69-79-4); (M+HCOO)- 1959 2318 MANDELIC ACID (CAS# 611-71-2); (M-H)- 2064 1606 4762 4494 3828 5531 9673 6211 MELIBIOSE (CAS# 585-99-9); (M+CL)- 76792 81598 MELIBIOSE (CAS# 585-99-9); (M+HCOO)- 1959 2318 METHIONINE (CAS# 63-68-3); (M-H)- 48668 51635 68644 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)- 14874 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCOO)- 2437 5648 5619 METHYLMALONATE (CAS# 516-05-2); (M-H)- 33898 542884 301729 241011 299286 52012 438062 610018 297586 MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)- 80939 32906 30273 78229 79387 54539 171791 189309 52681 MYRISTIC ACID (CAS# 544-63-8); (M-H)- 7635 12010 10522 11854 11134 11255 14704 11879 11202 MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)- 2271 3237 2216 4914 2443 4147 8263 1359 2999 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)- 198670 262618 60982 11652 87125 53461 N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)- 198670 262618 60982 11652 87125 53461 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M-H)- 13639 10236 28906 13362 18820 62502 27222 13677 27820 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)- 16420 13892 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)- 87061 72385 51691 N-ACETYL-L-CYSTEINE (CAS# 616-91-1); (M-H)- 17489 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)- 54316 43705 59392 64263 125968 99186 604309 706009 127522 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)- 35635 34717 39262 17837 44875 79641 123411 76495 60231 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)- 198670 262618 60982 11652 87125 53461 N-ACETYLGLYCINE (CAS# 543-24-8); (M-H)- 9572 27961 33520 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)- 46813 35643 7229 39307 10563 21985 13173 N-NITROSODIETHANOLAMINE (CAS# 1116-54-7); (M+CL)- 2357 2284 14512 2264 N-OLEOYLGLYCINE (CAS# 2601-90-3); (2M-H)- 1628 N1-ACETYLSPERMINE (CAS# 77928-70-2); (M+CL)- 1807 NAD (CAS# 53-84-9); (M-H)- 1022 NERVONIC ACID (CAS# 506-37-6); (M-H)- 10101 3252 1737 7775 4376 5515 5952 6806 NICOTINAMIDE HYPOXANTHINE DINUCLEOTIDE (CAS# 22052-73-9); (M-H)- 1393 NICOTINATE (CAS# 59-67-6); (M-H)- 9423 9016 1301 1684 NORLEUCINE (CAS# 327-57-1); (M-H)- 450001 324138 520234 510702 329935 421791 545509 467904 OLEIC ACID (CAS# 112-80-1); (M-H)- 157415 236442 223522 569826 493671 233173 646694 370113 308224 OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M-H)- 1629 1279 2058 1732 6519 OROTATE (CAS# 65-86-1); (M-H)- 15688 10459 OXALOACETATE (CAS# 328-42-7); (M-H)-[-H2O] 13201 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-H)- 8937 8211 10085 26156 8559 30457 9866 7006 8869 PALATINOSE (CAS# 343336-76-5); (M+CL)- 76792 81598 PALATINOSE (CAS# 343336-76-5); (M+HCOO)- 1959 2318 PALMITATE (CAS# 57-10-3); (M-H)- 61351 84006 87261 102243 99976 87186 193849 137052 94822 PALMITOLEIC ACID (CAS# 373-49-9); (M-H)- 25046 44063 78758 83623 58816 81538 99060 27494 100521 PANTOTHENATE (CAS# 79-83-4); (M+CL)- 29457 20604 40907 82973 73402 138864 86773 64236 31228 PANTOTHENATE (CAS# 79-83-4); (M-H)- 644377 462643 644543 1174551 1071889 899071 1282334 1097239 569229 PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)- 122098 114486 58766 64612 69243 535211 81371 204040 90119 PHENYL ACETATE (CAS# 122-79-2); (M-H)- 2631 PHENYLALANINE (CAS# 63-91-2); (M-H)- 1230417 1071846 1276870 981979 1053310 2163383 976981 778000 1331031 PHENYLPYRUVATE (CAS# 156-06-9); (M-H)- 3700 3165 4229 9951 2236 28830 1177 PHOSPHOCREATINE (CAS# 67-07-2); (M-H)- 6095 PHTHALATE (CAS# 88-99-3); (M-H)- 29980 3993 6689 1546 33387 23707 PICOLINIC ACID (CAS# 98-98-6); (M-H)- 9423 9016 1301 1979 PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M-H)- 2128 PROSTAGLANDIN E2 (CAS# 363-24-6); (M-H)- 1636 PURINE (CAS# 120-73-0); (M-H)- 1967525 1775434 981407 1705093 935418 1072369 PYRUVATE (CAS# 127-17-3); (M-H)- 24212 45294 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+CL)- 16983 33824 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+HCOO)- 2194 RAFFINOSE (CAS# 512-69-6); (M+CL)- 6234 3297 1947 1353 RETINOATE (CAS# 302-79-4); (M-H)- 6240 1116 3162 3707 6394 2081 RIBOFLAVIN (CAS# 83-88-5); (M+CL)- 2044 2207 4375 RIBOFLAVIN (CAS# 83-88-5); (M+HCOO)- 5200 3171 7545 2797 3361 RIBOFLAVIN (CAS# 83-88-5); (M-H)- 3529 2227 RIBOSE (CAS# 50-69-1); (M+CL)- 5976 5551 4237 2490 RIBOSE 5-PHOSPHATE (CAS# 4300-28-1); (M-H)- 3808 ROSMARINIC ACID (CAS# 20283-92-5); (M-H)- 6111 4888 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)- 28307 27820 15256 9604 13825 4657 50376 SALICYLATE (CAS# 69-72-7); (M-H)- 66079 46038 139986 95045 201837 217292 195577 530017 130741 SALICYLURIC ACID (CAS# 487-54-7); (M-H)- 5223 SEBACIC ACID (CAS# 111-20-6); (M-H)- 5693 73852 9508 11761 22677 21532 23598 24588 12984 SERINE (CAS# 56-45-1); (M-H)- 14988 5601 11927 9286 8161 12535 8466 11022 19524 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+HCOO)- 5999 STACHYOSE (CAS# 54261-98-2); (M+CL)- 3432 STEARATE (CAS# 57-11-4); (M-H)- 72105 66459 58158 91624 80846 71897 150041 139865 89316 SUBERIC ACID (CAS# 505-48-6); (M-H)- 74698 47431 146645 182681 99640 93840 131035 51238 SUCCINATE (CAS# 110-15-6); (M-H)- 368905 542884 283730 241011 299286 382973 438062 610018 297586 SUCROSE (CAS# 57-50-1); (M+CL)- 76792 81598 SUCROSE (CAS# 57-50-1); (M+HCOO)- 1959 2318 TAURINE (CAS# 107-35-7); (M-H)- 165148 132101 118470 118538 130109 185735 206846 97450 TEREPHTHALATE (CAS# 100-21-0); (M-H)- 29980 24724 23707 THROMBOXANE B2 (CAS# 54397-85-2); (M-H)- 2084 28229 THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-[-H2O] 1636 2143 THYMIDINE (CAS# 50-89-5); (M+CL)- 97754 251169 686533 822214 808000 1361624 564477 492477 891034 THYMIDINE (CAS# 50-89-5); (M+HCOO)- 99693 119048 191043 199446 201132 328719 160519 157260 238007 THYMIDINE (CAS# 50-89-5); (M-H)- 54339 66097 100807 104943 110198 181427 85789 88564 135547 THYMINE (CAS# 65-71-4); (M-H)- 1485 THYROXINE (CAS# 51-48-9); (M-H)- 4498 3740 8683 2161 16580 8553 TRANS-ACONITATE (CAS# 4023-65-8); (M-H)- 490358 2038979 2061108 2107636 2543375 2250010 2437677 1890835 TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)- 157415 236442 223522 569826 493671 233173 646694 370113 308224 TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)- 69853 53635 56931 179114 141369 2379952 2272711 107760 TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O] 26049 136136 34860 128512 42180 451262 431861 135787 TRICOSANOIC ACID (CAS# 2433-96-7); (M-H)- 1045 TRYPTOPHAN (CAS# 73-22-3); (M-H)- 1485630 1469638 3369139 1733201 2271539 5697613 936093 2954704 TYROSINE (CAS# 60-18-4); (M-H)- 701467 633673 671751 506589 505469 1169748 232917 214589 1189530 UNK_101.941@22.667938 365343 398654 190726 186595 443892 208112 158104 515191 193357 UNK_112.0166@0.90871525 763524 1240594 1459437 998933 1713912 1669487 1581578 1197760 UNK_113.9952@0.7363338 18597 7256 16759 6261 UNK_114.032@0.6604004 76831 12910 58616 105685 105191 149292 184713 88046 91253 UNK_115.9956@0.57700115 119283 UNK_116.0472@2.302933 293018 215698 331026 413782 604690 601566 1050095 491006 709757 UNK_1162.5701@9.71885 4689 78448 18738 41505 164180 2130 81321 UNK_118.0267@1.3658013 409445 588329 297288 247580 291016 417641 445051 580462 331191 UNK_118.0629@3.3827412 109954 99068 165282 227951 282820 210826 1942464 1467420 281091 UNK_1184.5529@9.719624 1915 28216 7807 15238 56010 29338 UNK_1232.6239@10.11983 2724 UNK_125.015@0.6693339 166973 132685 118923 119629 122496 186107 207649 98048 UNK_1263.6183@9.73035 25842 290446 74622 199803 505904 11695 340522 UNK_1285.5988@9.724469 102508 27959 70056 170384 3941 116672 UNK_129.0424@1.1404014 795241 81470 UNK_130.027@0.8734006 585274 3401386 1477352 1376104 1474812 2305913 2200194 4485628 1609543 UNK_130.063@4.8010163 1702053 1009180 1698180 1906782 3474021 3091367 3415341 2096714 2749868 UNK_1307.5812@9.72695 4401 55310 14289 37212 89469 2281 62023 UNK_131.0575@1.4923358 94375 76790 54201 29036 65362 89008 UNK_131.0941@1.6652329 450902 330303 523427 540742 330809 482058 557699 471700 UNK_131.9517@22.511648 81930 202521 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UNK_973.1478@0.8100001 125149 73926 82959 99271 UNK_973.2598@22.228758 32097 36281 36169 45588 39454 29173 50207 59027 28887 UNK_973.2605@22.042288 34736 34140 42961 34419 42308 45993 32383 36617 30332 UNK_974.1632@0.7948465 81572 205911 153832 104281 50959 52578 70364 UNK_974.5055@13.721891 44975 25667 UNK_974.5305@20.413818 23039 28888 15107 141444 108702 81563 153168 196621 UNK_974.531@20.420637 23017 28780 15123 141826 108645 155325 153211 196532 UNK_974.6337@22.446043 6350 6485 4357 7773 14450 7206 UNK_975.2757@22.504278 73754 58865 73280 60896 60417 90080 61471 52744 71904 UNK_977.2927@22.820276 129355 84414 113157 105368 106312 123679 95984 109077 100169 UNK_977.2974@22.699009 31935 17863 31478 31425 24512 34538 30036 29324 30206 UNK_977.5105@24.45728 23455 14652 10638 9771 16882 33154 9576 UNK_977.5494@24.85951 49370 31653 21299 28071 22244 52053 58430 36204 40292 UNK_978.3266@22.771738 3574 10676 12814 12476 6684 UNK_980.1724@0.7559235 185665 265293 251286 259032 111382 121795 161926 UNK_981.5159@24.453768 63925 44359 32068 29931 37847 42356 30641 30782 40536 UNK_981.5441@25.207151 40085 39711 48024 47815 51949 43646 54636 38785 47025 UNK_982.3833@22.968336 8675 12282 11562 22530 21726 11168 20628 16099 14707 UNK_984.3684@22.762674 16807 42711 29620 38134 39772 24569 58991 48688 31154 UNK_984.533@13.3118725 24813 17936 UNK_984.5347@13.720291 188269 114465 UNK_985.5507@25.199263 76986 62843 78285 94184 83091 98357 71251 97084 80159 UNK_986.1781@0.7235388 83321 42162 49414 94883 60770 68644 81412 UNK_987.5398@24.283024 85158 54706 54881 63928 66215 76471 83750 94128 63364 UNK_987.5408@24.456905 197426 127249 125220 181373 140504 134990 236298 199265 138896 UNK_988.4@22.967337 14828 31338 28848 77756 70607 30799 76225 51448 39179 UNK_988.5655@14.211716 34046 21102 UNK_989.2238@21.677252 7151 4555 12344 10303 UNK_989.5561@24.663431 205785 148128 124158 157576 111136 137711 101758 90294 130197 UNK_990.3872@22.761475 8615 25449 18045 23198 27730 16108 48492 37952 21831 UNK_991.2384@22.51308 16476 20770 21859 15022 20790 23540 18101 15414 19822 UNK_991.2467@22.07049 32791 34301 36406 17246 35404 31325 22761 23173 43249 UNK_991.5728@25.202284 569682 467670 511573 612112 541745 626214 524484 456939 569034 UNK_991.6824@22.77303 6053 7505 8331 9501 8866 15440 12938 8894 UNK_992.4307@23.222403 11678 9675 7338 13868 11789 9828 27880 23963 10290 UNK_992.4871@23.813004 4786 UNK_992.6361@26.02386 42094 18775 25513 30378 31930 42406 27396 35574 22438 UNK_993.2583@22.823942 19489 15445 16543 20364 20430 12756 11623 16822 20061 UNK_993.5847@25.592068 96741 103189 64923 105892 120050 151461 58878 UNK_994.4171@22.966272 10401 17825 19054 56813 47916 19016 56187 31141 24962 UNK_995.5106@24.840164 11671 6277 14595 7714 29095 31070 UNK_996.0598@22.929907 1339 UNK_996.067@22.624397 3629 10289 13685 15403 14919 14332 UNK_996.1396@0.7681542 75501 150075 118551 96863 38565 47408 64238 UNK_996.6127@22.451561 8313 9553 9151 9531 10832 11740 10256 11031 11902 UNK_996.613@22.167233 14773 10259 19954 8470 16862 24186 21924 31097 UNK_996.6147@22.450832 13605 UNK_997.257@22.171364 25241 21769 14651 41190 61977 17651 26821 19026 41096 UNK_997.2608@22.144226 9819 12200 7870 41190 33555 9184 26821 18736 44933 UNK_997.261@22.076294 12062 27578 26957 31634 62960 34863 23283 19112 30665 UNK_998.084@22.922005 16186 27928 26349 15585 22084 18247 9974 17404 12252 UNK_998.1594@21.72595 13115 8651 4052 4325 14268 26881 37789 26585 10805 UNK_998.3424@22.90154 6797 9616 8268 12160 9844 7152 12026 10194 8400 UNK_998.4432@23.223671 3714 4820 3828 9776 5693 4434 13447 11856 5278 URATE (CAS# 69-93-2); (M-H)- 911121 773578 442388 361447 468318 825221 472658 315112 684811 URIDINE (CAS# 58-96-8); (M+CL)- 475859 544136 198706 241222 133589 912314 99960 74053 389359 URIDINE (CAS# 58-96-8); (M+HCOO)- 29641 22733 18849 124191 12165 46919 URIDINE (CAS# 58-96-8); (M-H)- 87582 85844 84521 103905 346250 82300 142034 URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M-H)- 3196 3820 UROCANATE (CAS# 104-98-3); (M-H)- 48893 52523 11007 2141 2963 19174 3279 URSODIOL (CAS# 128-13-2); (M+HCOO)- 196873 135916 48678 51564 270694 345152 256110 352721 376743 URSODIOL (CAS# 128-13-2); (M-H)- 67658 149955 51676 311257 71235 2182741 758539 73986 VALINE (CAS# 72-18-4); (M-H)- 2144 8100 7581 20199 13493 XANTHOSINE (CAS# 146-80-5); (M-H)- 4634 1717 7766 7876 10768 27130 10344 XANTHURENIC ACID (CAS# 59-00-7); (M-H)- 1839 1954 2642 XYLOSE (CAS# 58-86-6); (M+HCOO)- 174949 170002 97964 45823 44415 59504 37770 103630 82302 ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)- 1882279 1929714 2317029 2362394 2512422 3207447 2583298 2433623 2604889 ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)- 3326870 3654153 4052239 4121941 4717696 6305530 4333289 4239989 4845507 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)- 198.0628 0.693 440473 (S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)- 130.063 4.396 47 (S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)- 158.0312 0.877 1149667 1-METHYLADENOSINE (CAS# 15763-06-1); (M+CL)- 281.1106 3.329 27476 1-METHYLURIC ACID (CAS# 708-79-2); (M-H)- 182.0429 2.279 69726 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M-H)- 188.1398 13.666 6991989 11-DEOXYCORTISOL (CAS# 152-58-9); (M+CL)- 346.2139 15.509 440707 11-DEOXYCORTISOL (CAS# 152-58-9); (M+HCOO)- 346.214 15.508 440707 16:0 LYSO PC (CAS# 17364-16-8); (M+CL)- 495.3344 22.246 460602 16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)- 495.3322 22.244 460602 16:0-18:0 PC (CAS# 59403-51-9); (M+CL)- 761.5999 25.224 18631368 18:0 LYSO-PE (CAS# 69747-55-3); (M-H)- 481.3158 22.713 9547068 2'-DEOXYGUANOSINE (CAS# 961-07-9); (M-H)- 267.0992 1.605 187790 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)- 164.0691 0.722 439268 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+HCOO)- 164.0673 0.697 439268 2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)- 118.0629 3.556 853180 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M-H)- 150.0355 3.429 11427 2-HYDROXYBUTYRATE (CAS# ); (M-H)- 104.0474 1.605 11266 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)- 146.0579 3.648 12046 2-METHYLMALEATE (CAS# 498-23-7); (M-H)- 130.0268 1.999 643798 2-OXOADIPATE (CAS# 3184-35-8); (M-H)- 160.0365 1.231 71 20:0 LYSO PC (CAS# 108341-80-6); (M+CL)- 551.3932 22.818 24779473 20:0 LYSO PC (CAS# 108341-80-6); (M+HCOO)- 551.3983 23.075 24779473 3-(2-HYDROXYPHENYL)PROPANOATE (CAS# 495-78-3); (M-H)- 166.0617 7.967 873 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)- 182.0574 3.801 9378 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)- 162.0524 1.641 1662 3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M-H)- 122.0379 5.06 101 3-HYDROXYBENZOATE (CAS# 99-06-9); (M-H)- 138.0309 5.154 7420 3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)- 152.0465 8.311 12122 3-HYDROXYPYRUVIC ACID (CAS# 1113-60-6); (M-H)- 104.0113 0.715 964 3-METHOXYTYROSINE (CAS# 4214-13-5); (M-H)- 211.0824 2.08 9307 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)- 146.0579 3.648 12284 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)- 160.0732 5.772 12292 3-NITRO-L-TYROSINE (CAS# 621-44-3); (M-H)- 226.0593 2.59 65124 3-PHOSPHOGLYCERATE (CAS# ); (M-H)- 185.9915 0.759 439183 3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+CL)-[-H2O] 318.2584 20.826 92787 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M-H)- 145.0727 1.885 18189 4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M-H)- 231.0202 2.42 83939 4-COUMARATE (CAS# 501-98-4); (M-H)- 164.0468 7.058 637542 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M-H)- 189.041 5.03 3845 4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M-H)- 122.0379 5.06 126 4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)- 138.031 4.181 135 4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M-H)- 152.0478 4.777 127 4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)- 130.063 4.801 70 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)- 130.063 4.801 70 4-NITROCATECHOL (CAS# 3316-09-4); (M-H)- 155.0215 5.497 3505109 4-NITROPHENOL (CAS# 100-02-7); (M-H)- 139.0268 7.174 980 4-PYRIDOXATE (CAS# 82-82-6); (M-H)- 183.0529 1.953 6723 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)- 297.0902 4.538 439176 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)- 297.0907 4.575 439176 5-AMINOPENTANOATE (CAS# 660-88-8); (M-H)- 117.0782 0.882 138 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M-H)- 220.0835 1.83 439280 5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M-H)- 459.1846 3.763 9825434 5-OXOPROLINE (CAS# 4042-36-8); (M-H)- 129.0424 1.168 7405 5-VALEROLACTONE (CAS# 542-28-9); (M+HCOO)- 100.052 1.621 10953 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)- 160.0732 5.772 385 ACETOACETATE (CAS# 541-50-4); (M-H)- 102.0321 2.753 96 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M-H)- 347.0601 0.883 6083 ADENOSINE 5'-PHOSPHOSULFATE (CAS# 485-84-7); (M-H)- 427.0222 0.624 10238 ADIPIC ACID (CAS# 124-04-9 ); (M-H)- 146.0579 3.648 196 ALLANTOIN (CAS# 97-59-6); (M-H)- 158.0438 0.699 439714 ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O] 180.0641 1.634 439507 ALPHA-HYDROXYISOBUTYRIC ACID (CAS# 594-61-6); (M-H)- 104.0474 1.605 440873 ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M-H)- 146.0216 0.947 51 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)- 278.2219 22.888 5280934 ARACHIDIC ACID (CAS# 506-30-9); (M-H)- 312.3011 23.484 10467 ARACHIDONATE (CAS# 506-32-1); (M-H)- 304.2402 22.738 444899 AZELAIC ACID (CAS# 123-99-9); (M-H)- 188.1046 10.85 2266 BEHENIC ACID (CAS# 112-85-6); (M-H)- 340.3323 24.119 8215 BENZALDEHYDE (CAS# 100-52-7); (M+HCOO)- 106.0423 4.778 240 BENZOATE (CAS# 65-85-0); (M-H)- 122.0379 5.06 243 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85-0); (M-H)- 240.1214 0.605 112072 BETA-CAROTENE (CAS# 7235-40-7); (M-H)- 536.4329 22.875 5280489 BETA-MALTOSE (CAS# 69-79-4); (M+CL)- 342.1171 0.72 439186 BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)- 342.1164 0.568 439186 BIOTIN (CAS# 58-85-5); (M-H)- 244.0894 6.35 11966127 BOC-LYS-OH (CAS# 13734-28-6); (M-H)- 246.1589 4.731 2733284 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+CL)- 643.5019 22.874 46891735 CATECHOL (CAS# 120-80-9); (M-H)- 110.0368 2.509 289 CELLOBIOSE (CAS# 528-50-7); (M+CL)- 342.1171 0.72 294 CHOLATE (CAS# 81-25-4); (2M-H)- 408.2873 20.417 221493 CHOLATE (CAS# 81-25-4); (M+CL)- 408.287 20.418 221493 CHOLATE (CAS# 81-25-4); (M-H)- 408.2875 20.417 221493 CINNAMIC ACID (CAS# 140-10-3); (M-H)- 148.0515 11.659 444539 CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)- 310.2865 23.29 5282768 CIS-ACONITATE (CAS# 585-84-2); (M-H)- 174.0165 1.196 643757 CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)- 282.2559 22.964 5282761 CIS-ZEATIN (CAS# 1637-39-4); (M+CL)- 219.112 3.973 688597 CIS-ZEATIN (CAS# 1637-39-4); (M-H)- 219.112 3.973 688597 CITRAMALATE (CAS# 2306-22-1); (M-H)- 148.0369 1.433 441696 CITRATE (CAS# 77-92-9); (M-H)- 192.0271 1.065 311 CITRULLINE (CAS# 372-75-8); (M-H)- 175.0961 0.685 9750 CORTICOSTERONE (CAS# 50-22-6); (M+CL)- 346.2139 15.509 5753 CORTICOSTERONE (CAS# 50-22-6); (M+HCOO)- 346.214 15.508 5753 CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)- 142.0987 10.85 15091 CYTIDINE (CAS# 65-46-3); (M+CL)- 243.0874 0.905 6175 CYTIDINE 5'-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+CL)- 488.1082 0.853 13804 D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)- 150.0524 0.734 66308 D-LYXOSE (CAS# 1114-34-7); (M+CL)- 150.0541 0.716 65550 D-LYXOSE (CAS# 1114-34-7); (M+HCOO)- 150.0524 0.719 65550 D-LYXOSE (CAS# 1114-34-7); (M-H)- 150.0524 0.689 65550 D-ORNITHINE (CAS# 348-66-3); (M-H)- 132.0888 0.683 6262 D-PSICOSE (CAS# 551-68-8); (M+CL)- 180.0641 0.687 90008 D-TAGATOSE (CAS# 87-81-0); (M+CL)- 180.0641 0.687 90008 DECANOATE (CAS# 334-48-5); (M-H)- 172.1458 19.922 2969 DEHYDROASCORBATE (CAS# 490-83-5); (M+CL)- 174.0161 0.678 210328 DEHYDROASCORBATE (CAS# 490-83-5); (M+HCOO)- 174.0177 1.078 210328 DEHYDROASCORBATE (CAS# 490-83-5); (M-H)- 174.0169 0.815 210328 DEOXYADENOSINE (CAS# 16373-93-6); (M+CL)- 251.1023 1.85 13730 DEOXYCHOLIC ACID (CAS# 83-44-3); (2M-H)- 392.2908 21.716 222528 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+CL)- 392.2926 21.752 222528 DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)- 392.2898 21.751 222528 DEOXYCYTIDINE (CAS# 951-77-9); (M+CL)- 227.0889 0.959 13711 DEOXYCYTIDINE (CAS# 951-77-9); (M+HCOO)- 227.0891 0.716 13711 DEOXYURIDINE (CAS# 951-78-0); (M+CL)- 228.0748 1.684 13712 DEOXYURIDINE (CAS# 951-78-0); (M+HCOO)- 228.0725 1.743 13712 DEOXYURIDINE (CAS# 951-78-0); (M-H)- 228.0731 1.726 13712 DGMP (CAS# 902-04-5); (M-H)- 347.0607 0.995 6994968 DIACETYL (CAS# 431-03-8); (M+HCOO)- 86.0364 2.102 650 DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)- 328.2402 22.728 445580 DUMP (CAS# 964-26-1); (M-H)- 308.0412 1.005 65063 EDTA (CAS# 60-00-4); (M-H)- 292.091 1.27 6049 ELAIDIC ACID (CAS# 112-79-8); (M-H)- 282.2559 22.964 637517 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)- 480.345 19.888 115196 EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)- 480.345 19.887 115196 ERUCIC ACID (CAS# 112-86-7); (M-H)- 338.3177 23.525 5281116 ETHANOLAMINE PHOSPHATE (CAS# 1071-23-4); (M-H)- 141.02 1.007 1015 ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)- 132.0418 2.774 11756 FRUCTOSE (CAS# 57-48-7); (M+CL)- 180.0641 0.687 5984 FRUCTOSE (CAS# 57-48-7); (M+HCOO)- 180.0634 0.657 5984 FUMARATE (CAS# 110-17-8); (M-H)- 116.0114 1.305 444972 GALACTARATE (CAS# 526-99-8); (M-H)- 210.0362 0.828 3037582 GALACTURONIC ACID (CAS# 91510-62-2); (M-H)- 194.0409 0.692 84740 GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)- 86.0364 2.102 7302 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)- 278.2219 22.888 5280933 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)- 346.1405 8.601 6466 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)- 346.1418 8.602 6466 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)- 346.1415 8.601 6466 GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O] 210.039 0.757 33037 GLUCARIC ACID (CAS# 87-73-0); (M-H)- 210.0362 0.828 33037 GLUCONIC ACID (CAS# 526-95-4); (M-H)- 196.0584 0.734 10690 GLUCOSE (CAS# 50-99-7); (2M+CL)-[-H2O] 180.0643 0.717 5793 GLUCOSE (CAS# 50-99-7); (2M+HCOO)-[-H2O] 180.0636 0.567 5793 GLUCOSE (CAS# 50-99-7); (M+CL)- 180.0641 0.687 5793 GLUCURONIC ACID (CAS# 6556-12-3); (M+CL)- 194.0441 0.779 94715 GLUCURONIC ACID (CAS# 6556-12-3); (M-H)- 194.0409 0.692 94715 GLUTAMINE (CAS# 56-85-9); (M-H)- 146.0695 0.665 5961 GLUTARATE (CAS# 110-94-1); (M-H)- 132.0419 2.103 743 GLUTATHIONE (CAS# 27025-41-8); (M-H)- 612.1498 1.417 124886 GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O] 90.0313 1.641 79014 GLYCERATE (CAS# 473-81-4); (M-H)- 106.027 0.73 439194 GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)- 172.013 0.738 2526 GLYCINE (CAS# 56-40-6); (M-H)- 75.0325 0.658 750 GLYCOCHOLATE (CAS# 475-31-0); (2M-H)- 465.3045 18.947 10140 GLYCOCHOLATE (CAS# 475-31-0); (M-H)- 465.3089 18.942 10140 GLYOXYLATE (CAS# 298-12-4); (M-H)- 74.001 0.733 760 GUANINE (CAS# 73-40-5); (M-H)- 151.0483 1.063 764 GUANOSINE (CAS# 118-00-3); (M+CL)- 283.0937 1.613 6802 GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (2M-H)+ 363.056 0.815 6804 GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M-H)- 363.0577 1.026 6804 HEPTADECANOATE (CAS# 506-12-7); (M-H)- 270.2547 23.039 10465 HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)- 396.3961 25.658 10469 HIPPURATE (CAS# 495-69-2); (M-H)- 179.058 4.892 464 HOMOVANILLATE (CAS# 306-08-1); (M-H)- 182.0563 5.746 1738 HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)- 392.2946 22.856 5283820 HYPOTAURINE (CAS# 300-84-5); (M-H)- 109.0205 0.666 107812 INDOLE-3-ACETATE (CAS# 87-51-4); (M-H)- 175.0629 8.511 802 INOSINE (CAS# 58-63-9); (M+CL)- 268.0833 1.663 6021 INOSINE (CAS# 58-63-9); (M-H)- 268.08 1.882 6021 INOSINE 5'-DIPHOSPHATE (CAS# 86-04-4); (M-H)- 428.0153 0.852 6831 ISOCITRATE (CAS# 320-77-4); (M-H)- 192.0274 0.757 5318532 ISOLEUCINE (CAS# 73-32-5); (M-H)- 131.0941 1.637 6306 ITACONATE (CAS# 97-65-4); (M-H)- 130.0268 1.783 811 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (2M-H)- 210.1241 13.265 5281166 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)- 210.1256 13.265 5281166 KYNURENINE (CAS# 343-65-7); (M-H)- 208.0829 2.274 161166 L-ARGININE (CAS# 74-79-3); (M-H)- 174.1113 0.649 6322 L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M-H)- 176.1042 0.665 16217579 L-GULONATE (CAS# 6322-07-2); (M+CL)+[-H2O] 196.06 0.802 152304 L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O] 196.0583 0.716 152304 L-GULONATE (CAS# 6322-07-2); (M-H)- 196.0584 0.734 152304 L-HISTIDINE (CAS# 71-00-1); (M-H)- 155.0697 0.653 6274 L-METHIONINE SULFOXIMINE (CAS# 15985-39-4); (M-H)- 180.0585 0.56 89034 L-ORNITHINE (CAS# 70-26-8); (M-H)- 132.0888 0.683 6262 L-RHAMNOSE (CAS# 10030-85-0); (M+CL)- 164.0691 0.722 25310 L-RHAMNOSE (CAS# 10030-85-0); (M+HCOO)- 164.0673 0.697 25310 L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)- 206.0847 3.716 16217285 L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)- 138.0444 5.458 227 LACTOSE (CAS# 63-42-3); (M+CL)- 342.1171 0.72 440995 LACTOSE (CAS# 63-42-3); (M-H)- 342.1165 0.659 440995 LANTHIONINE (CAS# 3183-08-2); (M-H)- 208.0536 0.799 102950 LAURIC ACID (CAS# 143-07-7); (M-H)- 200.1769 21.821 3893 LEUCINE (CAS# 328-39-2); (M-H)- 131.0941 1.637 6106 LEUKOTRIENE B4 (CAS# 71160-24-2); (M-H)- 336.2293 20.649 5280492 LIGNOCERIC ACID (CAS# 557-59-5); (M-H)- 368.3639 24.779 11197 LINOLEATE (CAS# 60-33-3); (M-H)- 280.2403 22.761 5280450 LYSINE (CAS# 56-87-1); (M-H)- 146.1047 0.624 5962 MALATE (CAS# 97-67-6); (M-H)- 134.0217 0.852 222656 MALEIC ACID (CAS# 110-16-7); (M-H)- 116.0118 1.023 444266 MALONATE (CAS# 141-82-2); (M-H)- 104.0113 0.715 867 MALONIC ACID-D4 (CAS# 813-56-9); (M-H)- 108.0367 0.714 867 MALTOSE (CAS# 69-79-4); (M+CL)- 342.1171 0.72 439186 MALTOSE (CAS# 69-79-4); (M+HCOO)- 342.1164 0.568 439186 MANDELIC ACID (CAS# 611-71-2); (M-H)- 152.0464 5.992 11914 MELIBIOSE (CAS# 585-99-9); (M+CL)- 342.1171 0.72 440658 MELIBIOSE (CAS# 585-99-9); (M+HCOO)- 342.1164 0.568 440658 METHIONINE (CAS# 63-68-3); (M-H)- 149.05 1.055 6137 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)- 194.0782 1.032 94214 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCOO)- 194.0778 0.684 94214 METHYLMALONATE (CAS# 516-05-2); (M-H)- 118.0267 1.388 487 MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)- 146.0579 3.648 73917 MYRISTIC ACID (CAS# 544-63-8); (M-H)- 228.2081 22.498 11005 MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)- 226.1929 22.077 5281119 N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)- 221.088 0.708 446101 N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)- 221.088 0.708 53477792 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M-H)- 246.0998 8.067 439917 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)- 191.0603 4.145 448580 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)- 131.0578 1.559 88064 N-ACETYL-L-CYSTEINE (CAS# 616-91-1); (M-H)- 324.0451 3.697 12035 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)- 173.1048 7.281 75619 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)- 207.0882 7.823 74839 N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)- 221.088 0.708 35717 N-ACETYLGLYCINE (CAS# 543-24-8); (M-H)- 117.0427 0.976 1097 N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)- 309.1034 0.802 439197 N-NITROSODIETHANOLAMINE (CAS# 1116-54-7); (M+CL)- 134.0693 1.21 14223 N-OLEOYLGLYCINE (CAS# 2601-90-3); (2M-H)- 339.275 22.253 6436908 N1-ACETYLSPERMINE (CAS# 77928-70-2); (M+CL)- 244.2279 0.742 916 NAD (CAS# 53-84-9); (M-H)- 663.1084 0.845 5893 NERVONIC ACID (CAS# 506-37-6); (M-H)- 366.3487 24.203 5281120 NICOTINAMIDE HYPOXANTHINE DINUCLEOTIDE (CAS# 22052-73-9); (M-H)- 664.0878 0.875 440334 NICOTINATE (CAS# 59-67-6); (M-H)- 123.0323 0.973 938 NORLEUCINE (CAS# 327-57-1); (M-H)- 131.0942 1.665 21236 OLEIC ACID (CAS# 112-80-1); (M-H)- 282.2559 22.964 445639 OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M-H)- 216.1715 17.13 79034 OROTATE (CAS# 65-86-1); (M-H)- 156.0163 0.794 967 OXALOACETATE (CAS# 328-42-7); (M-H)-[-H2O] 132.0058 0.726 970 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-H)- 612.1498 1.417 65359 PALATINOSE (CAS# 343336-76-5); (M+CL)- 342.1171 0.72 439559 PALATINOSE (CAS# 343336-76-5); (M+HCOO)- 342.1164 0.568 439559 PALMITATE (CAS# 57-10-3); (M-H)- 256.2401 22.887 985 PALMITOLEIC ACID (CAS# 373-49-9); (M-H)- 254.2243 22.624 445638 PANTOTHENATE (CAS# 79-83-4); (M+CL)- 219.1099 3.336 6613 PANTOTHENATE (CAS# 79-83-4); (M-H)- 219.1104 3.321 6613 PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)- 136.0521 3.801 999 PHENYL ACETATE (CAS# 122-79-2); (M-H)- 136.0514 3.979 999 PHENYLALANINE (CAS# 63-91-2); (M-H)- 165.0787 2.59 6140 PHENYLPYRUVATE (CAS# 156-06-9); (M-H)- 164.048 5.434 997 PHOSPHOCREATINE (CAS# 67-07-2); (M-H)- 211.0353 0.874 9548602 PHTHALATE (CAS# 88-99-3); (M-H)- 166.0269 5.336 1017 PICOLINIC ACID (CAS# 98-98-6); (M-H)- 123.0326 0.898 1018 PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M-H)- 162.1003 0.584 83228 PROSTAGLANDIN E2 (CAS# 363-24-6); (M-H)- 352.2218 16.89 5280360 PURINE (CAS# 120-73-0); (M-H)- 120.0436 1.431 1044 PYRUVATE (CAS# 127-17-3); (M-H)- 88.0168 0.874 1060 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+CL)- 302.2471 22.223 79050 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+HCOO)- 302.2446 22.192 79050 RAFFINOSE (CAS# 512-69-6); (M+CL)- 504.1665 0.719 439242 RETINOATE (CAS# 302-79-4); (M-H)- 300.2119 22.339 444795 RIBOFLAVIN (CAS# 83-88-5); (M+CL)- 376.1409 7.71 493570 RIBOFLAVIN (CAS# 83-88-5); (M+HCOO)- 376.1396 7.706 493570 RIBOFLAVIN (CAS# 83-88-5); (M-H)- 376.1419 7.711 493570 RIBOSE (CAS# 50-69-1); (M+CL)- 150.0541 0.716 5779 RIBOSE 5-PHOSPHATE (CAS# 4300-28-1); (M-H)- 230.0199 0.75 439167 ROSMARINIC ACID (CAS# 20283-92-5); (M-H)- 360.0879 10.085 639655 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)- 384.1242 1.429 439155 SALICYLATE (CAS# 69-72-7); (M-H)- 138.0314 8.399 338 SALICYLURIC ACID (CAS# 487-54-7); (M-H)- 195.053 6.327 10253 SEBACIC ACID (CAS# 111-20-6); (M-H)- 202.12 12.896 5192 SERINE (CAS# 56-45-1); (M-H)- 105.0429 0.66 617 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+HCOO)- 257.1007 0.871 439285 STACHYOSE (CAS# 54261-98-2); (M+CL)- 666.2181 0.722 439531 STEARATE (CAS# 57-11-4); (M-H)- 284.2711 23.222 5281 SUBERIC ACID (CAS# 505-48-6); (M-H)- 174.0884 8.378 10457 SUCCINATE (CAS# 110-15-6); (M-H)- 118.0267 1.364 1110 SUCROSE (CAS# 57-50-1); (M+CL)- 342.1171 0.72 5988 SUCROSE (CAS# 57-50-1); (M+HCOO)- 342.1164 0.568 5988 TAURINE (CAS# 107-35-7); (M-H)- 125.0153 0.669 1123 TEREPHTHALATE (CAS# 100-21-0); (M-H)- 166.0262 5.941 7489 THROMBOXANE B2 (CAS# 54397-85-2); (M-H)- 370.2321 16.672 5283137 THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-[-H2O] 370.232 16.876 5283137 THYMIDINE (CAS# 50-89-5); (M+CL)- 242.0901 2.785 5789 THYMIDINE (CAS# 50-89-5); (M+HCOO)- 242.0898 2.802 5789 THYMIDINE (CAS# 50-89-5); (M-H)- 242.0895 2.826 5789 THYMINE (CAS# 65-71-4); (M-H)- 126.0434 1.853 1135 THYROXINE (CAS# 51-48-9); (M-H)- 776.6843 16.278 5819 TRANS-ACONITATE (CAS# 4023-65-8); (M-H)- 174.0165 1.196 444212 TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)- 282.2559 22.964 5281127 TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)- 176.0321 1.388 14925 TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O] 176.032 1.246 14925 TRICOSANOIC ACID (CAS# 2433-96-7); (M-H)- 354.3466 24.415 17085 TRYPTOPHAN (CAS# 73-22-3); (M-H)- 204.0886 3.717 6305 TYROSINE (CAS# 60-18-4); (M-H)- 181.0734 1.392 6057 UNK_101.941@22.667938 101.941 22.668 UNK_112.0166@0.90871525 112.0166 0.909 UNK_113.9952@0.7363338 113.9952 0.736 UNK_114.032@0.6604004 114.032 0.66 UNK_115.9956@0.57700115 115.9956 0.577 UNK_116.0472@2.302933 116.0472 2.303 UNK_1162.5701@9.71885 1162.5701 9.719 UNK_118.0267@1.3658013 118.0267 1.366 UNK_118.0629@3.3827412 118.0629 3.383 UNK_1184.5529@9.719624 1184.5529 9.72 UNK_1232.6239@10.11983 1232.6239 10.12 UNK_125.015@0.6693339 125.015 0.669 UNK_1263.6183@9.73035 1263.6183 9.73 UNK_1285.5988@9.724469 1285.5988 9.724 UNK_129.0424@1.1404014 129.0424 1.14 UNK_130.027@0.8734006 130.027 0.873 UNK_130.063@4.8010163 130.063 4.801 UNK_1307.5812@9.72695 1307.5812 9.727 UNK_131.0575@1.4923358 131.0575 1.492 UNK_131.0941@1.6652329 131.0941 1.665 UNK_131.9517@22.511648 131.9517 22.512 UNK_1318.6711@8.258939 1318.6711 8.259 UNK_132.042@2.629205 132.042 2.629 UNK_132.0783@6.3378916 132.0783 6.338 UNK_132.0889@0.6831432 132.0889 0.683 UNK_1329.5681@9.728734 1329.5681 9.729 UNK_133.9306@22.640621 133.9306 22.641 UNK_1334.6555@9.803451 1334.6555 9.803 UNK_134.022@0.72446716 134.022 0.724 UNK_134.0584@0.8330006 134.0584 0.833 UNK_1340.6566@8.266273 1340.6566 8.266 UNK_1356.6357@9.805951 1356.6357 9.806 UNK_136.0376@0.75113386 136.0376 0.751 UNK_1375.6226@0.5548183 1375.6226 0.555 UNK_1378.6198@9.80707 1378.6198 9.807 UNK_138.0314@8.398707 138.0314 8.399 UNK_138.0444@5.459024 138.0444 5.459 UNK_1394.6664@9.541048 1394.6664 9.541 UNK_1400.6003@9.80618 1400.6003 9.806 UNK_1419.7179@8.302274 1419.7179 8.302 UNK_1441.7009@8.305274 1441.7009 8.305 UNK_145.0519@7.806488 145.0519 7.806 UNK_146.0575@1.7999368 146.0575 1.8 UNK_146.069@0.66457176 146.069 0.665 UNK_146.9373@24.636168 146.9373 24.636 UNK_1463.6829@8.302495 1463.6829 8.302 UNK_1473.611@0.5547779 1473.611 0.555 UNK_148.0376@1.4264683 148.0376 1.426 UNK_1490.7526@8.399274 1490.7526 8.399 UNK_1506.6698@22.584614 1506.6698 22.585 UNK_1512.7358@8.410164 1512.7358 8.41 UNK_1516.7219@11.267914 1516.7219 11.268 UNK_1534.713@8.401004 1534.713 8.401 UNK_154.0262@4.3613477 154.0262 4.361 UNK_155.0694@0.6551432 155.0694 0.655 UNK_1552.7354@9.993545 1552.7354 9.994 UNK_1555.636@0.56192327 1555.636 0.562 UNK_157.0353@1.9996685 157.0353 2 UNK_158.0212@1.0078578 158.0212 1.008 UNK_158.0439@0.7207864 158.0439 0.721 UNK_159.0368@1.3122509 159.0368 1.312 UNK_159.0891@4.351947 159.0891 4.352 UNK_159.9857@0.58026695 159.9857 0.58 UNK_160.0377@1.0181829 160.0377 1.018 UNK_160.0729@2.7466419 160.0729 2.747 UNK_160.1094@11.845728 160.1094 11.846 UNK_1603.5793@0.56462526 1603.5793 0.565 UNK_161.0508@1.9202756 161.0508 1.92 UNK_161.8493@0.5167501 161.8493 0.517 UNK_161.8493@0.7110011 161.8493 0.711 UNK_161.9841@0.5780003 161.9841 0.578 UNK_162.0526@1.6244305 162.0526 1.624 UNK_164.0332@0.7107504 164.0332 0.711 UNK_164.0659@0.7487506 164.0659 0.749 UNK_165.0787@2.5905387 165.0787 2.591 UNK_166.0473@0.69906706 166.0473 0.699 UNK_166.0626@7.168943 166.0626 7.169 UNK_1667.7633@10.723363 1667.7633 10.723 UNK_168.0282@1.0829345 168.0282 1.083 UNK_1689.7404@10.724692 1689.7404 10.725 UNK_1703.9175@16.335262 1703.9175 16.335 UNK_1711.7094@10.720512 1711.7094 10.721 UNK_172.0733@2.49264 172.0733 2.493 UNK_173.07@1.7552514 173.07 1.755 UNK_173.1049@7.2584314 173.1049 7.258 UNK_173.9986@2.9838738 173.9986 2.984 UNK_1733.5461@0.5667274 1733.5461 0.567 UNK_1738.8011@10.44458 1738.8011 10.445 UNK_174.0169@0.8480005 174.0169 0.848 UNK_174.0884@8.382218 174.0884 8.382 UNK_175.0961@0.6846005 175.0961 0.685 UNK_175.9635@0.5719336 175.9635 0.572 UNK_176.0321@1.1898682 176.0321 1.19 UNK_176.0366@0.7250002 176.0366 0.725 UNK_1760.783@10.442398 1760.783 10.442 UNK_1776.7487@10.44341 1776.7487 10.443 UNK_178.0466@0.71150035 178.0466 0.712 UNK_178.9635@24.634235 178.9635 24.634 UNK_1782.763@10.444056 1782.763 10.444 UNK_179.0581@4.893484 179.0581 4.893 UNK_1798.7275@10.447076 1798.7275 10.447 UNK_180.0641@0.68746716 180.0641 0.687 UNK_180.0643@4.5594225 180.0643 4.559 UNK_1804.7437@10.443156 1804.7437 10.443 UNK_181.0735@1.391847 181.0735 1.392 UNK_181.9806@22.53532 181.9806 22.535 UNK_1815.554@0.55930793 1815.554 0.559 UNK_1817.5424@0.562143 1817.5424 0.562 UNK_182.0436@2.2676718 182.0436 2.268 UNK_182.0581@3.8584113 182.0581 3.858 UNK_1820.7117@10.444188 1820.7117 10.444 UNK_1826.7283@10.459578 1826.7283 10.46 UNK_183.0529@1.9527364 183.0529 1.953 UNK_184.0486@1.7527535 184.0486 1.753 UNK_1840.7201@10.441521 1840.7201 10.442 UNK_1848.717@10.446187 1848.717 10.446 UNK_1856.6796@10.451522 1856.6796 10.452 UNK_186.0349@5.7649574 186.0349 5.765 UNK_186.0504@3.5964358 186.0504 3.596 UNK_186.1249@15.965617 186.1249 15.966 UNK_1862.7065@10.444856 1862.7065 10.445 UNK_187.063@10.763801 187.063 10.764 UNK_188.0142@5.3415527 188.0142 5.342 UNK_188.0219@4.789483 188.0219 4.789 UNK_188.0464@14.024466 188.0464 14.024 UNK_188.0497@0.90986735 188.0497 0.91 UNK_188.0505@0.7908575 188.0505 0.791 UNK_188.1046@10.850041 188.1046 10.85 UNK_188.1406@16.635494 188.1406 16.635 UNK_188.9486@24.420101 188.9486 24.42 UNK_1884.689@10.4580555 1884.689 10.458 UNK_189.9935@2.507005 189.9935 2.507 UNK_190.0471@1.4209303 190.0471 1.421 UNK_192.0273@0.8368675 192.0273 0.837 UNK_193.0735@5.7156167 193.0735 5.716 UNK_194.0323@0.8578009 194.0323 0.858 UNK_194.0937@15.241274 194.0937 15.241 UNK_195.053@6.3937674 195.053 6.394 UNK_195.0892@17.446865 195.0892 17.447 UNK_196.0579@0.70241714 196.0579 0.702 UNK_196.8186@0.7940013 196.8186 0.794 UNK_1977.4719@0.5565835 1977.4719 0.557 UNK_198.0498@4.764617 198.0498 4.765 UNK_199.0806@1.6750019 199.0806 1.675 UNK_200.0139@6.9514956 200.0139 6.951 UNK_200.0458@0.71936405 200.0458 0.719 UNK_200.0661@6.2742925 200.0661 6.274 UNK_200.079@1.6461701 200.079 1.646 UNK_200.1038@11.702922 200.1038 11.703 UNK_202.03@8.113172 202.03 8.113 UNK_202.0456@1.0211343 202.0456 1.021 UNK_202.0836@3.720083 202.0836 3.72 UNK_202.1201@13.067733 202.1201 13.068 UNK_204.0091@3.9894762 204.0091 3.989 UNK_204.0579@1.4470025 204.0579 1.447 UNK_204.0633@0.87928593 204.0633 0.879 UNK_204.0636@1.6856685 204.0636 1.686 UNK_204.0897@3.7173438 204.0897 3.717 UNK_205.073@7.512901 205.073 7.513 UNK_206.0187@8.399697 206.0187 8.4 UNK_206.0319@5.45622 206.0319 5.456 UNK_206.0445@1.6555021 206.0445 1.656 UNK_207.0547@4.8379936 207.0547 4.838 UNK_207.0877@7.8299694 207.0877 7.83 UNK_208.0937@3.4805384 208.0937 3.481 UNK_208.1457@16.58507 208.1457 16.585 UNK_208.9741@24.638569 208.9741 24.639 UNK_210.086@10.855872 210.086 10.856 UNK_210.1256@13.2646675 210.1256 13.265 UNK_212.1407@14.882272 212.1407 14.882 UNK_213.0095@3.2930083 213.0095 3.293 UNK_214.0285@9.147041 214.0285 9.147 UNK_214.0293@9.715103 214.0293 9.715 UNK_214.1563@18.204798 214.1563 18.205 UNK_214.8962@0.9145017 214.8962 0.915 UNK_216.0402@3.7130067 216.0402 3.713 UNK_216.0408@0.68746716 216.0408 0.687 UNK_216.041@1.646669 216.041 1.647 UNK_216.0741@1.6060026 216.0741 1.606 UNK_216.1077@1.7310866 216.1077 1.731 UNK_216.1093@2.0293343 216.1093 2.029 UNK_216.1357@14.975515 216.1357 14.976 UNK_217.9878@2.588542 217.9878 2.589 UNK_219.1103@3.3264377 219.1103 3.326 UNK_219.112@3.9736116 219.112 3.974 UNK_219.9681@23.123331 219.9681 23.123 UNK_220.0431@0.6872732 220.0431 0.687 UNK_221.141@4.9924173 221.141 4.992 UNK_222.0999@3.7082434 222.0999 3.708 UNK_222.1614@20.358446 222.1614 20.358 UNK_222.9541@24.634167 222.9541 24.634 UNK_223.0219@5.4738207 223.0219 5.474 UNK_223.0392@2.5878222 223.0392 2.588 UNK_223.051@1.5737356 223.051 1.574 UNK_223.0871@6.0482693 223.0871 6.048 UNK_224.1023@13.071064 224.1023 13.071 UNK_226.0721@3.716877 226.0721 3.717 UNK_227.9404@5.4544206 227.9404 5.454 UNK_228.1342@15.835606 228.1342 15.836 UNK_228.2083@22.49895 228.2083 22.499 UNK_229.0048@2.2148042 229.0048 2.215 UNK_229.0356@1.9236699 229.0356 1.924 UNK_230.0761@1.5745023 230.0761 1.575 UNK_230.1515@16.614405 230.1515 16.614 UNK_230.1623@3.6484957 230.1623 3.648 UNK_231.0188@5.1647983 231.0188 5.165 UNK_231.0198@3.5151742 231.0198 3.515 UNK_232.0034@5.869471 232.0034 5.869 UNK_232.0543@1.5419182 232.0543 1.542 UNK_232.0846@6.438211 232.0846 6.438 UNK_232.138@1.6227508 232.138 1.623 UNK_232.939@24.430735 232.939 24.431 UNK_233.0657@2.590339 233.0657 2.59 UNK_233.0889@1.6314448 233.0889 1.631 UNK_234.0499@7.167764 234.0499 7.168 UNK_234.1616@19.795849 234.1616 19.796 UNK_236.089@2.724306 236.089 2.724 UNK_236.1044@13.131385 236.1044 13.131 UNK_237.0168@4.8958173 237.0168 4.896 UNK_240.1357@17.03686 240.1357 17.037 UNK_240.1721@19.761585 240.1721 19.762 UNK_241.0043@4.989084 241.0043 4.989 UNK_241.004@3.1730857 241.004 3.173 UNK_241.0536@1.0735395 241.0536 1.074 UNK_241.0566@0.9761827 241.0566 0.976 UNK_241.0925@7.249507 241.0925 7.25 UNK_242.0899@2.7635396 242.0899 2.764 UNK_242.1509@16.655714 242.1509 16.656 UNK_242.9281@2.7170107 242.9281 2.717 UNK_243.0197@4.5337214 243.0197 4.534 UNK_243.1829@15.908936 243.1829 15.909 UNK_243.9504@22.459412 243.9504 22.459 UNK_244.0095@5.364499 244.0095 5.364 UNK_244.0685@0.91421497 244.0685 0.914 UNK_244.0696@1.4132018 244.0696 1.413 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UNK_376.1924@17.060966 376.1924 17.061 UNK_378.0771@10.311519 378.0771 10.312 UNK_378.0959@0.75557184 378.0959 0.756 UNK_378.1493@22.557947 378.1493 22.558 UNK_378.1666@17.389488 378.1666 17.389 UNK_378.1702@22.760878 378.1702 22.761 UNK_378.2084@20.540417 378.2084 20.54 UNK_378.2793@22.823277 378.2793 22.823 UNK_379.925@22.443352 379.925 22.443 UNK_380.0775@0.7648672 380.0775 0.765 UNK_380.098@4.8919506 380.098 4.892 UNK_380.1636@21.948833 380.1636 21.949 UNK_380.1651@22.760342 380.1651 22.76 UNK_380.1845@22.966803 380.1845 22.967 UNK_381.1378@22.35775 381.1378 22.358 UNK_381.1722@21.979898 381.1722 21.98 UNK_382.0369@1.0761675 382.0369 1.076 UNK_382.1108@4.6257176 382.1108 4.626 UNK_382.181@19.346783 382.181 19.347 UNK_382.181@22.96627 382.181 22.966 UNK_382.1904@15.509639 382.1904 15.51 UNK_382.2008@23.224659 382.2008 23.225 UNK_382.2306@19.51726 382.2306 19.517 UNK_382.2314@19.862783 382.2314 19.863 UNK_382.2317@20.177471 382.2317 20.177 UNK_382.341@22.723122 382.341 22.723 UNK_383.1551@22.61327 383.1551 22.613 UNK_384.1184@1.4165015 384.1184 1.417 UNK_384.1543@3.7184942 384.1543 3.718 UNK_384.1872@19.347511 384.1872 19.348 UNK_384.196@23.224535 384.196 23.225 UNK_384.1991@7.9208975 384.1991 7.921 UNK_384.248@21.193823 384.248 21.194 UNK_384.286@22.810211 384.286 22.81 UNK_385.3188@22.426476 385.3188 22.426 UNK_385.9417@22.597754 385.9417 22.598 UNK_386.1207@6.297791 386.1207 6.298 UNK_386.1863@22.890043 386.1863 22.89 UNK_387.2429@22.551353 387.2429 22.551 UNK_387.9462@0.57020026 387.9462 0.57 UNK_388.1905@14.096041 388.1905 14.096 UNK_388.2223@21.857454 388.2223 21.857 UNK_388.2601@22.365414 388.2601 22.365 UNK_390.0587@0.9270776 390.0587 0.927 UNK_390.1978@22.64694 390.1978 22.647 UNK_390.2741@21.275776 390.2741 21.276 UNK_391.2474@19.265589 391.2474 19.266 UNK_392.1869@17.704855 392.1869 17.705 UNK_392.2144@22.854586 392.2144 22.855 UNK_392.2195@15.505301 392.2195 15.505 UNK_392.2923@21.416584 392.2923 21.417 UNK_392.2953@22.865076 392.2953 22.865 UNK_393.8982@0.5836669 393.8982 0.584 UNK_394.0132@0.69042885 394.0132 0.69 UNK_394.1792@22.54641 394.1792 22.546 UNK_394.2252@22.810616 394.2252 22.811 UNK_396.163@21.88398 396.163 21.884 UNK_396.1651@21.548468 396.1651 21.548 UNK_396.2264@22.749817 396.2264 22.75 UNK_398.0108@5.339783 398.0108 5.34 UNK_398.1748@18.778887 398.1748 18.779 UNK_398.1753@21.923431 398.1753 21.923 UNK_398.1772@22.288733 398.1772 22.289 UNK_398.1986@22.95155 398.1986 22.952 UNK_398.2432@22.886616 398.2432 22.887 UNK_398.3362@22.200144 398.3362 22.2 UNK_398.3763@23.079111 398.3763 23.079 UNK_399.1501@22.624096 399.1501 22.624 UNK_399.185@23.048645 399.185 23.049 UNK_400.2004@23.224327 400.2004 23.224 UNK_400.2581@23.003939 400.2581 23.004 UNK_401.1616@22.88692 401.1616 22.887 UNK_402.1521@22.550346 402.1521 22.55 UNK_402.1996@21.667896 402.1996 21.668 UNK_402.2042@19.48764 402.2042 19.488 UNK_402.218@22.122286 402.218 22.122 UNK_403.1465@21.82228 403.1465 21.822 UNK_403.3057@22.460627 403.3057 22.461 UNK_403.9241@0.56384635 403.9241 0.564 UNK_404.1009@8.600575 404.1009 8.601 UNK_404.1649@22.732143 404.1649 22.732 UNK_404.1716@22.907604 404.1716 22.908 UNK_406.0361@1.0922678 406.0361 1.092 UNK_406.1595@15.039054 406.1595 15.039 UNK_406.1985@13.498127 406.1985 13.498 UNK_406.2706@18.585796 406.2706 18.586 UNK_406.2719@18.307295 406.2719 18.307 UNK_406.2802@22.117476 406.2802 22.117 UNK_407.155@22.56228 407.155 22.562 UNK_408.0014@1.0880008 408.0014 1.088 UNK_408.0715@13.2712 408.0715 13.271 UNK_408.1602@7.0290484 408.1602 7.029 UNK_408.1954@23.088402 408.1954 23.088 UNK_408.2147@13.933693 408.2147 13.934 UNK_408.2448@22.908182 408.2448 22.908 UNK_408.2875@20.416512 408.2875 20.417 UNK_409.9873@0.67713374 409.9873 0.677 UNK_410.189@22.762098 410.189 22.762 UNK_410.2108@23.296356 410.2108 23.296 UNK_412.0057@1.9026709 412.0057 1.903 UNK_412.0434@0.82553893 412.0434 0.826 UNK_412.2028@22.9748 412.2028 22.975 UNK_412.2976@22.641684 412.2976 22.642 UNK_412.3526@22.865986 412.3526 22.866 UNK_412.3876@23.148613 412.3876 23.149 UNK_413.2012@23.237133 413.2012 23.237 UNK_414.0875@13.265201 414.0875 13.265 UNK_414.1289@8.6005745 414.1289 8.601 UNK_414.1993@22.571293 414.1993 22.571 UNK_414.2064@15.583019 414.2064 15.583 UNK_415.1079@3.984545 415.1079 3.985 UNK_415.9965@0.6671432 415.9965 0.667 UNK_416.0739@1.3189102 416.0739 1.319 UNK_416.207@15.753525 416.207 15.754 UNK_416.2149@22.764875 416.2149 22.765 UNK_418.1262@9.694606 418.1262 9.695 UNK_418.1272@9.852193 418.1272 9.852 UNK_418.23@22.96567 418.23 22.966 UNK_418.3122@22.489439 418.3122 22.489 UNK_419.9015@0.58007175 419.9015 0.58 UNK_420.0525@2.5888054 420.0525 2.589 UNK_420.223@15.292607 420.223 15.293 UNK_420.2414@23.219 420.2414 23.219 UNK_420.3229@22.79773 420.3229 22.798 UNK_422.15@16.560993 422.15 16.561 UNK_422.1636@19.076057 422.1636 19.076 UNK_422.2337@22.887476 422.2337 22.887 UNK_422.2338@22.370943 422.2338 22.371 UNK_422.3368@22.856516 422.3368 22.857 UNK_423.1475@22.56015 423.1475 22.56 UNK_423.8977@0.5680002 423.8977 0.568 UNK_424.1562@22.8173 424.1562 22.817 UNK_424.1944@7.6192183 424.1944 7.619 UNK_424.2815@16.428669 424.2815 16.429 UNK_424.3358@23.036875 424.3358 23.037 UNK_424.3541@22.959837 424.3541 22.96 UNK_424.3865@23.028149 424.3865 23.028 UNK_425.1595@22.698713 425.1595 22.699 UNK_426.0221@0.6250836 426.0221 0.625 UNK_426.0418@8.121496 426.0418 8.121 UNK_426.1237@15.085734 426.1237 15.086 UNK_426.2206@2.5915055 426.2206 2.592 UNK_426.33@22.207386 426.33 22.207 UNK_426.3705@23.180307 426.3705 23.18 UNK_427.1797@22.345343 427.1797 22.345 UNK_427.1806@22.965477 427.1806 22.965 UNK_428.0163@0.90433407 428.0163 0.904 UNK_428.1682@22.737894 428.1682 22.738 UNK_428.1718@22.75698 428.1718 22.757 UNK_428.2027@21.969667 428.2027 21.97 UNK_428.2081@21.84774 428.2081 21.848 UNK_428.2257@8.691929 428.2257 8.692 UNK_428.3121@22.816792 428.3121 22.817 UNK_429.1618@22.097145 429.1618 22.097 UNK_429.1956@23.220734 429.1956 23.221 UNK_430.0805@2.587672 430.0805 2.588 UNK_430.1611@3.7168772 430.1611 3.717 UNK_430.1834@22.920795 430.1834 22.921 UNK_430.1894@22.988867 430.1894 22.989 UNK_430.2039@12.934474 430.2039 12.934 UNK_430.2062@13.863638 430.2062 13.864 UNK_430.3077@21.929811 430.3077 21.93 UNK_431.1189@8.602708 431.1189 8.603 UNK_431.9698@0.6654671 431.9698 0.665 UNK_432.1058@1.3913347 432.1058 1.391 UNK_432.1788@16.5574 432.1788 16.557 UNK_432.1825@22.716139 432.1825 22.716 UNK_432.1912@19.076122 432.1912 19.076 UNK_432.1913@23.004871 432.1913 23.005 UNK_432.202@23.222334 432.202 23.222 UNK_432.2062@21.811678 432.2062 21.812 UNK_432.2197@11.949061 432.2197 11.949 UNK_432.3223@22.548607 432.3223 22.549 UNK_432.3236@22.465628 432.3236 22.466 UNK_432.3268@21.83765 432.3268 21.838 UNK_433.195@22.918541 433.195 22.919 UNK_434.0246@0.80323124 434.0246 0.803 UNK_434.1212@11.596992 434.1212 11.597 UNK_434.1934@22.813612 434.1934 22.814 UNK_434.2254@21.856367 434.2254 21.856 UNK_434.2267@21.826052 434.2267 21.826 UNK_435.8786@0.55553865 435.8786 0.556 UNK_436.153@15.071295 436.153 15.071 UNK_436.2817@19.756836 436.2817 19.757 UNK_437.2003@23.068327 437.2003 23.068 UNK_437.3378@22.440657 437.3378 22.441 UNK_438.1166@0.87466794 438.1166 0.875 UNK_438.1686@16.973375 438.1686 16.973 UNK_438.1979@22.581287 438.1979 22.581 UNK_438.2959@19.607327 438.2959 19.607 UNK_438.2975@20.208447 438.2975 20.208 UNK_439.2177@23.293394 439.2177 23.293 UNK_440.1082@9.693273 440.1082 9.693 UNK_440.1694@11.905487 440.1694 11.905 UNK_440.214@22.752077 440.214 22.752 UNK_440.3552@22.66789 440.3552 22.668 UNK_441.1585@22.62541 441.1585 22.625 UNK_442.2328@13.265201 442.2328 13.265 UNK_442.31@22.509485 442.31 22.509 UNK_442.3963@22.922592 442.3963 22.923 UNK_443.1743@21.853245 443.1743 21.853 UNK_443.176@22.90601 443.176 22.906 UNK_444.0813@1.3926939 444.0813 1.393 UNK_444.1025@0.9073005 444.1025 0.907 UNK_446.1254@2.5888402 446.1254 2.589 UNK_446.2137@22.272766 446.2137 22.273 UNK_446.2138@22.38868 446.2138 22.389 UNK_446.2139@22.579021 446.2139 22.579 UNK_446.2145@22.822733 446.2145 22.823 UNK_446.3374@22.713184 446.3374 22.713 UNK_446.3387@22.535639 446.3387 22.536 UNK_447.2984@18.711224 447.2984 18.711 UNK_447.3835@23.855722 447.3835 23.856 UNK_448.0005@3.3011525 448.0005 3.301 UNK_448.1417@18.213795 448.1417 18.214 UNK_448.1564@22.738304 448.1564 22.738 UNK_448.3586@22.983635 448.3586 22.984 UNK_449.3108@20.342878 449.3108 20.343 UNK_449.3111@18.66556 449.3111 18.666 UNK_449.3134@20.71144 449.3134 20.711 UNK_449.3135@18.279125 449.3135 18.279 UNK_450.1682@22.966333 450.1682 22.966 UNK_450.1688@19.369608 450.1688 19.37 UNK_450.2169@19.43135 450.2169 19.431 UNK_450.2523@21.732553 450.2523 21.733 UNK_450.2603@18.524733 450.2603 18.525 UNK_450.3686@22.929718 450.3686 22.93 UNK_452.1716@22.662277 452.1716 22.662 UNK_452.1798@19.34851 452.1798 19.349 UNK_452.1843@23.224283 452.1843 23.224 UNK_452.1853@7.9458957 452.1853 7.946 UNK_452.2288@22.866796 452.2288 22.867 UNK_452.2769@18.633661 452.2769 18.634 UNK_452.3481@22.596926 452.3481 22.597 UNK_452.3841@22.873114 452.3841 22.873 UNK_453.2852@22.336815 453.2852 22.337 UNK_453.3217@22.426949 453.3217 22.427 UNK_453.9291@22.553526 453.9291 22.554 UNK_454.1018@3.3356748 454.1018 3.336 UNK_454.1844@22.875153 454.1844 22.875 UNK_454.1862@13.085387 454.1862 13.085 UNK_454.2026@22.531723 454.2026 22.532 UNK_454.2033@20.377571 454.2033 20.378 UNK_454.2912@19.696253 454.2912 19.696 UNK_454.2923@18.680592 454.2923 18.681 UNK_454.3277@21.954853 454.3277 21.955 UNK_455.175@22.35249 455.175 22.352 UNK_455.2092@23.019724 455.2092 23.02 UNK_456.2187@21.06629 456.2187 21.066 UNK_456.3221@21.645979 456.3221 21.646 UNK_457.1881@22.741219 457.1881 22.741 UNK_457.2298@23.224413 457.2298 23.224 UNK_458.1908@22.624348 458.1908 22.624 UNK_458.1916@22.70348 458.1916 22.703 UNK_458.3382@21.217737 458.3382 21.218 UNK_459.1142@0.8105718 459.1142 0.811 UNK_459.2019@22.92114 459.2019 22.921 UNK_459.3406@22.461256 459.3406 22.461 UNK_460.1176@0.9436929 460.1176 0.944 UNK_460.2033@22.886074 460.2033 22.886 UNK_460.2113@18.559383 460.2113 18.559 UNK_460.2305@23.363089 460.2305 23.363 UNK_460.2791@21.751364 460.2791 21.751 UNK_460.2792@20.544024 460.2792 20.544 UNK_460.2794@20.185005 460.2794 20.185 UNK_460.2794@21.646696 460.2794 21.647 UNK_460.3102@22.63739 460.3102 22.637 UNK_460.3454@22.808279 460.3454 22.808 UNK_461.2255@23.200357 461.2255 23.2 UNK_462.2019@22.748201 462.2019 22.748 UNK_462.3147@22.659384 462.3147 22.659 UNK_462.3662@22.951092 462.3662 22.951 UNK_463.239@22.865417 463.239 22.865 UNK_463.2927@16.591852 463.2927 16.592 UNK_463.293@16.571852 463.293 16.572 UNK_464.2135@22.733212 464.2135 22.733 UNK_464.2314@18.347317 464.2314 18.347 UNK_464.2997@22.3894 464.2997 22.389 UNK_465.1607@22.557482 465.1607 22.557 UNK_465.3044@16.795837 465.3044 16.796 UNK_465.3061@16.437052 465.3061 16.437 UNK_465.306@15.612684 465.306 15.613 UNK_465.3087@19.120853 465.3087 19.121 UNK_465.3089@18.942326 465.3089 18.942 UNK_466.2459@20.417582 466.2459 20.418 UNK_466.256@18.124584 466.256 18.125 UNK_466.364@22.7197 466.364 22.72 UNK_466.3651@22.697378 466.3651 22.697 UNK_467.1738@22.802652 467.1738 22.803 UNK_468.2195@8.3961 468.2195 8.396 UNK_468.3033@21.654802 468.3033 21.655 UNK_468.3769@22.906868 468.3769 22.907 UNK_469.1899@22.972271 469.1899 22.972 UNK_469.2591@22.86688 469.2591 22.867 UNK_470.186@21.669615 470.186 21.67 UNK_470.2723@22.228231 470.2723 22.228 UNK_470.2742@22.401886 470.2742 22.402 UNK_471.0184@22.834608 471.0184 22.835 UNK_471.2046@23.221869 471.2046 23.222 UNK_472.0886@8.603308 472.0886 8.603 UNK_472.2489@18.912945 472.2489 18.913 UNK_472.2491@18.890131 472.2491 18.89 UNK_472.2501@20.17863 472.2501 20.179 UNK_472.2518@9.444518 472.2518 9.445 UNK_472.3517@22.923473 472.3517 22.923 UNK_473.2217@23.052118 473.2217 23.052 UNK_473.9568@0.67121464 473.9568 0.671 UNK_474.1528@10.6115885 474.1528 10.612 UNK_474.259@18.434158 474.259 18.434 UNK_474.2892@24.38296 474.2892 24.383 UNK_474.289@24.306036 474.289 24.306 UNK_474.3346@22.671251 474.3346 22.671 UNK_474.3704@22.943333 474.3704 22.943 UNK_475.2146@22.593628 475.2146 22.594 UNK_475.2158@22.986668 475.2158 22.987 UNK_475.2161@22.857811 475.2161 22.858 UNK_475.2164@22.693945 475.2164 22.694 UNK_475.2178@21.794981 475.2178 21.795 UNK_475.2184@22.321217 475.2184 22.321 UNK_475.2189@22.117428 475.2189 22.117 UNK_475.219@23.030802 475.219 23.031 UNK_476.0578@13.269601 476.0578 13.27 UNK_476.181@22.5987 476.181 22.599 UNK_476.2749@20.419312 476.2749 20.419 UNK_476.2757@18.709576 476.2757 18.71 UNK_477.285@22.040754 477.285 22.041 UNK_477.285@22.173422 477.285 22.173 UNK_477.2862@22.045738 477.2862 22.046 UNK_477.2864@22.179419 477.2864 22.179 UNK_478.1871@22.772612 478.1871 22.773 UNK_478.4016@23.0814 478.4016 23.081 UNK_479.3013@22.36163 479.3013 22.362 UNK_479.3023@22.448858 479.3023 22.449 UNK_479.3237@19.113226 479.3237 19.113 UNK_480.2184@21.33064 480.2184 21.331 UNK_480.2@22.96567 480.2 22.966 UNK_481.0972@1.4249182 481.0972 1.425 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UNK_998.3424@22.90154 998.3424 22.902 UNK_998.4432@23.223671 998.4432 23.224 URATE (CAS# 69-93-2); (M-H)- 168.0282 1.083 1175 URIDINE (CAS# 58-96-8); (M+CL)- 244.0697 1.415 6029 URIDINE (CAS# 58-96-8); (M+HCOO)- 244.0673 1.41 6029 URIDINE (CAS# 58-96-8); (M-H)- 244.0688 1.409 6029 URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M-H)- 324.0338 1.063 6030 UROCANATE (CAS# 104-98-3); (M-H)- 138.0418 0.901 736715 URSODIOL (CAS# 128-13-2); (M+HCOO)- 392.2922 21.646 31401 URSODIOL (CAS# 128-13-2); (M-H)- 392.2898 21.735 31401 VALINE (CAS# 72-18-4); (M-H)- 117.0779 0.921 6287 XANTHOSINE (CAS# 146-80-5); (M-H)- 284.0744 2.349 64959 XANTHURENIC ACID (CAS# 59-00-7); (M-H)- 205.0361 4.6 5699 XYLOSE (CAS# 58-86-6); (M+HCOO)- 150.0521 0.825 135191 ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)- 219.112 3.973 449093 ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)- 219.112 3.973 449093