metabolite_name S00027596 S00027597 S00027598 S00027599 S00027600 S00027601 S00027602 S00027603 S00027604 S00027605 1-METHYLADENOSINE (M+H)+ 9746 10304 8437 8572 7093 3368 6615 1-METHYLURIC ACID (M+H)+ 3805 26128 2631 1-METHYLXANTHINE (M+H)+ 694546 1281775 1022559 72815 31648 1263669 1-METHYLXANTHINE (M+Na)+ 13595 21514 18061 20575 10-HYDROXYDECANOIC ACID (M+H)+[-H2O] 2160 4550 10-HYDROXYDECANOIC ACID (M+Na)+ 4476 16:0 LYSO PC (M+H)+ 54962 649430 525017 68724 26571 93126 234655 35926 1179738 34290 16:0 LYSO PC (M+Na)+ 14490 394682 305651 27035 10443 34374 103379 11952 798481 11233 16:0-18:0 PC (M+H)+ 10319 100233 137592 44712 5623 2541 9337 18:0 LYSO-PE (M+H)+ 128275 45249 43033 215356 18:0 LYSO-PE (M+Na)+ 41413 80536 2762168 2'-DEOXYGUANOSINE (M+H)+ 115636 27253 533089 9648 21086 64709 46304 132661 24926 2-AMINOETHYL DIHYDROGEN PHOSPHATE (M+H)+ 10578 4218 9292 2-AMINOETHYL DIHYDROGEN PHOSPHATE (M+Na)+ 22501 11265 14290 17967 2-DEOXY-D-GLUCOSE (M+Na)+ 69873 136627 139632 10921 222060 12611 23057 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (M+H)+ 4468 46506 21818 2-HYDROXYBUTYRIC ACID (M+Na)+ 20397 12166 18841 19780 20:0 LYSO PC (M+H)+ 18576 9218 8774 20:0 LYSO PC (M+Na)+ 7425 4135 24:0 SM (D18:1/24:0) (M+H)+ 46495 1775705 1627410 298816 13296 3955 61064 47003 17588 24:0 SM (D18:1/24:0) (M+Na)+ 85696 69657 13532 9580 16186 5894 25-HYDROXYCHOLESTEROL (M+H)+[-H2O] 40206 19125 3-(4-HYDROXYPHENYL)LACTIC ACID (M+Na)+ 12167 3-AMINO-4-HYDROXYBENZOIC ACID (M+H)+ 2756 3-DEHYDROSHIKIMIC ACID (M+H)+[-H2O] 3583 2690 6032 4556 4554 3-HYDROXY-3-METHYLGLUTARIC ACID (M+H)+[-H2O] 2438 3-HYDROXYBENZALDEHYDE (M+H)+[-H2O] 48830 12060 36472 12388 64573 2033 31407 45930 3-HYDROXYLAUROYLCARNITINE (*) (M+H)+ 1106 3-METHOXYTYROSINE (M+H)+ 14445 14156 50421 3-METHYL-2-OXINDOLE (M+H)+ 1613 3-METHYLXANTHINE (M+H)+ 9146 4-ACETAMIDOBUTANOIC ACID (M+H)+ 7584 16070 6699 4-ACETAMIDOBUTANOIC ACID (M+Na)+ 72765 4-ACETAMINOPHEN SULFATE (M+H)+ 11517 80066 4-ACETAMINOPHEN SULFATE (M+Na)+ 24402 4-GUANIDINOBUTANOIC ACID (M+H)+ 1288 4-HYDROXY-3-METHOXYPHENYLGLYCOL (M+H)+[-H2O] 57911 4-HYDROXY-L-PROLINE (M+H)+ 73299 97957 175758 17676 84012 17654 33662 101112 4-QUINOLINECARBOXYLIC ACID #2 (M+H)+ 1237 5'-METHYLTHIOADENOSINE (M+H)+ 2395 10605 2315 3163 5-AMINOLEVULINIC ACID (M+Na)+ 9665 26437 11749 28909 2406 14561 1332 3631 18657 5-AMINOPENTANOIC ACID (M+H)+ 146764 1665103 76004 1299211 16067 109039 10568 40448 1223601 5-HYDROXYTRYPTOPHAN (M+H)+ 35450 14655 16363 5-METHYLCYTOSINE (2M+H)+ 2760 5-OXOPROLINE (M+H)+ 323994 892741 271716 1417260 371289 272788 1684444 5-OXOPROLINE (M+Na)+ 28742 36554 22845 26064 31941 28433 37343 28557 26369 20778 5-VALEROLACTONE (M+H)+ 6496 6667 2680 ACETAMINOPHEN (TN TYLENOL) (M+H)+ 38828 79663 2788888 ACETAMINOPHEN (TN TYLENOL) (M+Na)+ 1765 ACETYLCARNITINE (M+H)+ 5856 65328 747617 16313 492399 ADENOSINE 5'-MONOPHOSPHATE (M+H)+ 2702 ADIPIC ACID (M+H)+ 1315 2765 ADIPIC ACID (M+Na)+ 44029 25320 8081 17435 47680 51679 37295 14236 25781 18356 ALLANTOIN (M+H)+ 4580 ALLANTOIN (M+Na)+ 7028 ALLOPREGNANOLONE (M+Na)+ 1310 ALPHA-LINOLENIC ACID (M+Na)+ 54227 61342 62874 79667 53282 42727 45920 75192 44005 72241 ALPHA-TOCOPHEROL (M+H)+ 1302 25512 1142 ANDROSTERONE (M+Na)+ 1017 ASPARAGINE (M+H)+ 10208 10887 7427 11768 27341 1834 5261 1764 3812 9872 ASPARAGINE (M+Na)+ 1233 ASPARTIC ACID (M+Na)+ 16872 17712 AZELAIC ACID (M+H)+ 5233 2154 3689 AZELAIC ACID (M+H)+[-H2O] 44043 17060 17190 18297 32544 29243 32151 24112 18563 23603 AZELAIC ACID (M+Na)+ 127365 45411 44312 48102 92313 83405 91219 67390 51377 62447 BILIVERDIN (M+H)+ 279151 7520 57298 BILIVERDIN (M+Na)+ 16539 BIOTIN (M+H)+ 2765 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ 37179 36875 34527 30463 52594 54821 27070 61728 41693 47897 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+Na)+ 398798 400017 379447 353427 598515 573593 296798 732967 531310 575005 BUTYRYLCARNITINE (*) (M+H)+ 9056 56950 23950 59329 10286 150357 20802 46819 87790 CAFFEINE (M+H)+ 17900 113348 207491 100833 625679 959327 934307 931446 CAFFEINE (M+Na)+ 1792 8560 16660 20477 15967 CALCIDIOL (M+H)+ 3703 CALCIDIOL (M+H)+[-H2O] 15817 CARNITINE (M+H)+ 32131 181066 91609 324333 16978 6854 134120 12004 94439 CARNOSINE (M+H)+ 2513 2052 5701 5755 4697 1819 CARNOSINE (M+Na)+ 5595 3775 CHOLESTEROL (M+H)+[-H2O] 34013 674616 463216 214438 20433 9883 480689 18899 360266 31996 CHOLESTEROL HYDROGEN SULFATE M+[-HSO4] 21693 73907 46419 3258 30324 18629 CHOLINE PHOSPHATE (M+H)+ 5547 58991 54500 35997 CITRIC ACID (M+H)+[-H2O] 4064 4110 CITRIC ACID (M+Na)+ 161467 139266 27313 329722 1308 98391 309535 3300 66248 371230 CITRULLINE (M+H)+ 5411 1751 4910 7971 18045 1499 4878 CITRULLINE (M+Na)+ 8783 6738 CORTICOSTERONE (M+H)+ 15673 7895 11352 1974 4084 13593 CORTICOSTERONE (M+Na)+ 21906 10538 16651 2048 1650 6157 19842 CORTISOL (M+H)+ 6899 45896 76947 27655 11214 7568 8691 7701 42090 39103 CORTISOL (M+Na)+ 11035 67328 104518 40180 17936 11492 12111 14269 65262 57155 CORTISONE (M+H)+ 8954 7513 8962 2423 3612 4580 2878 4992 6390 CORTISONE (M+Na)+ 6840 6274 6936 2216 3024 4002 3471 5150 CREATINE (M+H)+ 84397 269392 91135 266371 14939 102038 26905 39391 183334 CREATININE (M+H)+ 23654 55083 13834 76758 24041 5801 59107 6841 22323 CREATININE (M+Na)+ 16213 47424 6244 3627 44465 CYSTATHIONINE (M+H)+ 18202 19124 1464 22849 CYSTATHIONINE (M+H)+[-H2O] 3151 18549 4874 2574 CYSTATHIONINE (M+Na)+ 2229 CYSTEIC ACID (M+H)+ 4305 2298 CYSTINE (M+H)+ 15536 11660 CYSTINE (M+Na)+ 2363 3824 D-GLUCOSAMINE (M+H)+ 54768 101673 1907038 1876 D-GLUCOSAMINE 6-SULFATE (M+H)+[-H2O] 1205 DECANOIC ACID (2M+Na)+ 47256 29830 15062 42793 6061 DECENOYLCARNITINE (*) (M+H)+ 5882 8180 4246 DEOXYCHOLIC ACID (M+Na)+ 3271 DEPHOSPHO-COA (M+Na)+ 1137 1106 1382 1413 DESMOSTEROL (M+H)+[-H2O] 5428 3490 4144 DETHIOBIOTIN (M+H)+[-H2O] 3033 DOXYLAMINE (M+H)+ 1109 DUMP (M+H)+ 4067 8763 6317 11497 7742 11736 1869 EICOSADIENOYLCARNITINE (*) (M+H)+ 4124 EICOSENOYLCARNITINE (*) (M+H)+ 5529 2503 ELAIDIC ACID (M+H)+ 12595 64842 106017 47382 8642 15538 10558 17006 60441 34604 ELAIDIC ACID (M+Na)+ 18100 1868 15496 EPIBRASSINOLIDE [ISTD] (M+H)+ 3842008 3699170 3600712 3658052 4094270 3943828 3802552 3842470 3910045 3840479 EPIBRASSINOLIDE [ISTD] (M+Na)+ 2144555 2056589 1979145 2056680 2248550 2185352 2122488 2112841 2157835 2123580 EPINEPHRINE (M+H)+ 1609 1305 ERYTHRITOL (M+Na)+ 61349 ESTRONE (M+H)+ 4750 5808 6209 10884 4805 8965 5285 7345 8592 GALACTITOL OR DULCITOL (M+Na)+ 2071 116746 56764 12180 3756 25911 GENTISURIC ACID (M+H)+ 1857 GLUCOSE (2M+Na)+ 83420 66213 GLUCOSE (M+Na)+ 40739 1362713 129617 1225599 9662 91892 36384 104525 1332315 GLUTAMIC ACID (M+H)+ 3530 1930 GLUTAMIC ACID (M+H)+[-H2O] 7878 15657 GLUTARYLCARNITINE (*) (M+H)+ 17635 GLUTATHIONE OXIDIZED (M+H)+ 3696 GLUTATHIONE OXIDIZED (M+H2)+2 35224 GLYCEROL MYRISTATE (M+H)+ 13481 GLYCEROL MYRISTATE (M+H)+[-H2O] 4481 3034 5211 6105 4867 4956 5217 12143 GLYCEROL MYRISTATE (M+Na)+ 33492 28138 30658 13923 24590 84524 27031 56317 373666 9846 GLYCINE (M+H)+ 16124 GLYCOCHENODEOXYCHOLIC ACID (M+H)+ 11285 5467 2594 GLYCOCHENODEOXYCHOLIC ACID (M+H)+[-H2O] 173454 18573 86408 18523 6860 39625 GLYCOCHENODEOXYCHOLIC ACID (M+Na)+ 2071 116835 57077 12180 3756 26250 GLYCOCHOLIC ACID (M+H)+ 2839 27871 19651 20795 9197 12966 14632 GLYCOCHOLIC ACID (M+H)+[-H2O] 17781 3195 4722 6296 GLYCOLITHOCHOLIC ACID (M+H)+[-H2O] 8320 GUANOSINE (M+H)+ 1600 64284 11217 HEXANOYLCARNITINE (*) M+ 10327 6496 4091 157433 4632 34360 2896 HIPPURIC ACID (M+H)+ 12125 137350 32754 102185 35581 188440 80276 134160 HIPPURIC ACID (M+Na)+ 19671 165251 37741 124179 43021 3152 228525 10523 107243 153152 HISTAMINE (M+Na)+ 1310 HOMOCYSTEINE (M+H)+ 11773 20269 6847 13772 5047 33826 HOMOGENTISIC ACID (M+H)+ 23511 17930 15886 63200 74451 21153 31236 HOMOGENTISIC ACID (M+H)+[-H2O] 4122 HOMOSERINE (M+Na)+ 3821 HYPOXANTHINE (M+H)+ 61270 677609 21835 20499 104613 40356 43619 11283 HYPOXANTHINE (M+Na)+ 46530 50445 444518 36279 73212 26826 12834 IBUPROFEN CARBOXYLIC ACID (M+H)+[-H2O] 280124 11509 IBUPROFEN CARBOXYLIC ACID (M+Na)+ 757145 26822 INDOLE-3-ACETIC ACID (M+Na)+ 23073 2498 1249 INOSINE (M+H)+ 3278 246360 21336 INOSINE (M+Na)+ 6671 18911 177417 2338 40372 INOSINE 5'-PHOSPHATE (M+H)+ 1120 ISO-BUTYRYLCARNITINE (*) (M+H)+ 9056 56950 18660 59329 8004 190477 20802 57321 87790 ISOLEUCINE (M+H)+ 5345794 25200000 5939157 22800000 8875 1309045 1431836 269872 732799 16800000 ISOLEUCINE (M+Na)+ 152018 371635 83223 326011 434102 ISOVALERYLCARNITINE (*) (M+H)+ 160835 45446 18549 64163 18738 18872 133264 14613 33517 37007 KYNURENINE (M+H)+ 45286 637446 69146 KYNURENINE (M+Na)+ 8266 L-ARGININE (M+H)+ 42055 36275 7861 41390 6460 3081 2670 29182 L-ARGININE (M+Na)+ 41656 34684 5878 34767 2951 37095 L-HISTIDINE (M+H)+ 4610 4000 10442 2696 L-HISTIDINE (M+Na)+ 4429 6513 L-HISTIDINOL (M+H)+ 1199 L-RHAMNOSE (2M+Na)+ 1022 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 7902601 8004202 8077437 8104731 8172270 7861018 8589795 7577130 8388060 8519291 LAURIC ACID (M+Na)+ 2571 LAUROYLCARNITINE (M+H)+ 3134 LEUKOTRIENE B4 (M+H)+ 1678 2104 LEUKOTRIENE B4 (M+Na)+ 7575 LITHOCHOLIC ACID (M+Na)+ 3836 4623 LYSINE (M+H)+ 97942 120805 14522 77575 2682 11408 58458 LYSINE (M+Na)+ 21920 26899 16957 2130 M-HYDROXYMANDELIC ACID (M+H)+[-H2O] 3413 MALIC ACID (M+Na)+ 6300 METHIONINE (M+H)+ 1860 MEVALONIC ACID (M+Na)+ 8204 N(PAI)-METHYL-L-HISTIDINE (M+H)+ 4166 9093 N(PAI)-METHYL-L-HISTIDINE (M+Na)+ 2147 N-ACETYL-ASPARTIC ACID (M+Na)+ 3181 1621 6292 7309 N-ACETYL-D-GLUCOSAMINE (M+Na)+ 5636 N-ACETYL-DL-SERINE (M+H)+ 9956 N-ACETYL-DL-SERINE (M+H)+[-H2O] 347869 858025 1222658 368529 1569464 N-ACETYL-DL-SERINE (M+Na)+ 1737 N-ACETYL-L-ALANINE (M+H)+ 45778 N-ACETYL-L-ALANINE (M+Na)+ 89210 18046 19433 28394 10069 246776 15791 73901 17028 N-ACETYL-L-LEUCINE (M+H)+ 4011 1186 4582 N-ACETYL-L-LEUCINE (M+Na)+ 7204 5359 7491 N-ACETYL-L-PHENYLALANINE (M+Na)+ 1763 1232 2681 N-ACETYLGLYCINE (M+Na)+ 32483 28908 17584 6778 23745 2710 16097 N-ACETYLNEURAMINIC ACID (M+Na)+ 5396 N-ALPHA-ACETYL-L-LYSINE (M+H)+ 11419 N-CYCLOHEXYLFORMAMIDE (M+H)+ 12334 15516 17440 14864 17759 9890 17556 8510 8756 9827 N-CYCLOHEXYLFORMAMIDE (M+Na)+ 7561 8170 11224 6757 10342 6474 7024 6752 N-METHYL-ASPARTIC ACID (M+Na)+ 2650 NAD (M+2H)+2 1816 NAPROXEN (M+H)+ 53510 NAPROXEN (M+Na)+ 40493 NICOTINAMIDE (M+H)+ 19070 17152 171158 15831 13314 3852 4757 11364 52922 NORADRENALINE (M+H)+[-H2O] 5207 OCTENOYLCARNITINE (*) M+ 28537 7709 16309 183830 33147 84381 15596 OLEAMIDE (M+H)+ 56878 OLEIC ACID (M+H)+ 16043 OLEIC ACID (M+Na)+ 60900 410317 196075 180502 265291 259691 131971 170883 57356 230894 OLEOYL-GLYCEROL (M+H)+ 52534 35057 110659 50775 54285 78480 50275 71170 283314 49991 OLEOYL-GLYCEROL (M+H)+[-H2O] 37012 30601 66420 31886 20612 40991 36881 30598 126294 15230 OLEOYL-GLYCEROL (M+Na)+ 869197 712205 2688145 612280 865482 1030064 749194 960730 5307693 874349 OMEGA-HYDROXYDODECANOIC ACID (M+H)+[-H2O] 3226 2321 2796 OMEGA-HYDROXYDODECANOIC ACID (M+Na)+ 7439 OMEPRAZOLE SULFONE (M+H)+ 51970 6608 32588 ORNITHINE (M+H)+ 8065 27710 3285 27589 7864 31016 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (2M+H)+ 5853 21075 156037 9927 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+H)+ 5853 20918 112284 9927 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+Na)+ 13626 28788 439008 16004 PANTOTHENIC ACID (M+H)+ 21716 16812 10642 23333 5413 13069 PANTOTHENIC ACID (M+Na)+ 14949 10093 7394 15434 7598 PHENYL ACETATE (M+H)+ 2729 PHENYLALANINE (M+H)+ 51637 58587 325846 99886 27732 711813 625122 105075 343885 90342 PHENYLALANINE (M+Na)+ 6141 5559 6846 7377 6470 3281 5789 PIMELIC ACID (M+H)+[-H2O] 1520 PIMELIC ACID (M+Na)+ 5187 7282 4907 5761 PIPECOLIC ACID (M+H)+ 4661 PREGNENOLONE (M+Na)+ 1668 PROCOLLAGEN 5-HYDROXY-L-LYSINE (M+H)+ 7605 5221 21846 3472 33020 PROCOLLAGEN 5-HYDROXY-L-LYSINE (M+H)+[-H2O] 6962 18891 PROGESTERONE (M+H)+ 3842 3404 3240 3954 3595 3354 3590 4031 3770 3962 PROLINE (M+H)+ 492911 697025 97556 13948 5726 PROLINE (M+Na)+ 51706 85317 PROPIONYLCARNITINE (*) (M+H)+ 5212 10515 308219 19146 263424 PROSTAGLANDIN E2 (M+H)+ 1173 1070 72118 2115 3244 PROTOPORPHYRIN (M+H)+ 5080 PURINE (M+H)+ 19453 RAFFINOSE (M+Na)+ 7532 6387 5932 3075 5586 4308 RIBOSE (M+K)+ 6371 2605 RIBOSE (M+Na)+ 325470 437919 182033 339517 326520 308613 314114 354975 309064 165872 S-ADENOSYL-L-HOMOCYSTEINE (M+H)+ 1149 S-HEXYL-GLUTATHIONE (M+Na)+ 25977 SALICYLURIC ACID (M+H)+ 1449 SEBACIC ACID (M+Na)+ 6247 4749 4226 5817 5254 7068 5202 2913 SELENOMETHIONINE (M+H)+ 2534 SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+ 11513 SPERMIDINE (M+H)+ 10847 373352 9760 2687 6266 50224 26308 22025 SPERMINE (M+H)+ 7666 28700 834401 19021 197546 52196 38645 SPHINGANINE (M+H)+ 1525 2413 SPHINGOSINE (M+H)+[-H2O] 18853 STACHYOSE (M+Na)+ 1272 STEAROYLCARNITINE (*) (M+H)+ 14937 23002 65979 2813 15566 SUBERIC ACID (M+H)+ 1658 SUBERIC ACID (M+H)+[-H2O] 9462 4437 3918 5525 9398 7973 8488 5877 4410 5180 SUBERIC ACID (M+Na)+ 26627 14797 10237 14134 24433 23801 23777 17204 14488 15182 SUCROSE (M+Na)+ 11658 13769 20404 23675 1922 8147 2601 11502 7519 TAUROCHENODEOXYCHOLIC ACID (M+H)+ 6522 TAUROCHENODEOXYCHOLIC ACID (M+Na)+ 4461 TAUROLITHOCHOLIC ACID (M+H)+ 4505 TESTOSTERONE (M+Na)+ 1114 TETRADECENOYLCARNITINE (*) M+ 9248 THEOBROMINE (M+H)+ 108623 223529 105362 194386 107959 269065 1803022 274233 445279 72291 THEOBROMINE (M+Na)+ 8409 11215 104067 12253 20171 1275 THEOPHYLLINE (M+H)+ 28893 66895 79497 45930 66201 THEOPHYLLINE (M+Na)+ 6919 11402 11574 15391 26582 38488 27334 35950 THREONINE (M+H)+[-H2O] 16254 THYROXINE (M+H)+ 3691 TRYPTOPHAN (M+H)+ 28581 51417 25092 34124 29761 32845 36028 38057 36217 35295 TRYPTOPHAN (M+Na)+ 86191 142908 85024 103497 TYROSINE (M+H)+ 2016540 3182307 429702 4616791 4806 200247 139967 38551 86766 4262956 TYROSINE (M+Na)+ 49074 62415 20509 137170 6575 1546 159827 URIC ACID (M+H)+ 259020 1303074 252405 1073093 209310 46568 2369606 234953 976244 1019094 URIC ACID (M+Na)+ 39588 79230 43758 52712 97176 81707 55159 URIDINE (M+H)+ 96680 1298 URIDINE (M+Na)+ 94637 URIDINE-5-MONOPHOSPHATE (M+H)+ 7663 6387 5932 3075 5586 4101 UROCANIC ACID (M+H)+ 6353 7155 7299 4231 4207 URSODIOL (M+Na)+ 5252 65415 11855 10321 VALINE (M+H)+ 738598 3217185 449306 3145604 7835 97936 111837 29937 40448 3512706 VALINE (M+Na)+ 24837 71245 5574 70234 14558 81112 XANTHINE (M+H)+ 248497 7966 XANTHOSINE (M+H)+ 18995 ZEATIN [ISTD] (M+H)+ 610075 741688 578032 538856 776226 790945 763077 769068 769451 719660 metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type 1-METHYLADENOSINE (M+H)+ 281.114 2.836 27476 1-METHYLURIC ACID (M+H)+ 182.0425 2.185 69726 1-METHYLXANTHINE (M+H)+ 166.049 2.53 80220 1-METHYLXANTHINE (M+Na)+ 166.0487 2.549 80220 10-HYDROXYDECANOIC ACID (M+H)+[-H2O] 188.1399 13.628 6991989 10-HYDROXYDECANOIC ACID (M+Na)+ 188.1408 13.642 6991989 16:0 LYSO PC (M+H)+ 495.3336 22.256 460602 16:0 LYSO PC (M+Na)+ 495.3342 22.263 460602 16:0-18:0 PC (M+H)+ 761.5953 25.424 18631368 18:0 LYSO-PE (M+H)+ 481.3187 22.668 9547068 18:0 LYSO-PE (M+Na)+ 481.3221 22.664 9547068 2'-DEOXYGUANOSINE (M+H)+ 267.0968 1.675 187790 2-AMINOETHYL DIHYDROGEN PHOSPHATE (M+H)+ 141.0207 0.614 1015 2-AMINOETHYL DIHYDROGEN PHOSPHATE (M+Na)+ 141.0211 0.614 1015 2-DEOXY-D-GLUCOSE (M+Na)+ 164.0669 0.669 439268 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (M+H)+ 150.0328 3.454 11427 2-HYDROXYBUTYRIC ACID (M+Na)+ 104.0472 1.753 11266 20:0 LYSO PC (M+H)+ 551.3961 22.941 24779473 20:0 LYSO PC (M+Na)+ 551.4 22.993 24779473 24:0 SM (D18:1/24:0) (M+H)+ 814.6936 27.772 44260127 24:0 SM (D18:1/24:0) (M+Na)+ 814.6941 27.766 44260127 25-HYDROXYCHOLESTEROL (M+H)+[-H2O] 402.3461 22.788 65094 3-(4-HYDROXYPHENYL)LACTIC ACID (M+Na)+ 182.0593 3.835 440177 3-AMINO-4-HYDROXYBENZOIC ACID (M+H)+ 153.0399 1.016 65083 3-DEHYDROSHIKIMIC ACID (M+H)+[-H2O] 172.0354 0.921 439774 3-HYDROXY-3-METHYLGLUTARIC ACID (M+H)+[-H2O] 162.0501 1.508 1662 3-HYDROXYBENZALDEHYDE (M+H)+[-H2O] 122.0371 4.819 101 3-HYDROXYLAUROYLCARNITINE (*) (M+H)+ 359.2695 16.018 71464535 3-METHOXYTYROSINE (M+H)+ 211.0845 1.949 9307 3-METHYL-2-OXINDOLE (M+H)+ 147.0682 9.442 150923 3-METHYLXANTHINE (M+H)+ 166.0511 2.241 70639 4-ACETAMIDOBUTANOIC ACID (M+H)+ 145.0731 1.732 18189 4-ACETAMIDOBUTANOIC ACID (M+Na)+ 145.0727 1.783 18189 4-ACETAMINOPHEN SULFATE (M+H)+ 231.0202 2.398 83939 4-ACETAMINOPHEN SULFATE (M+Na)+ 231.0224 2.386 83939 4-GUANIDINOBUTANOIC ACID (M+H)+ 145.084 0.853 500 4-HYDROXY-3-METHOXYPHENYLGLYCOL (M+H)+[-H2O] 184.0728 2.483 688030 4-HYDROXY-L-PROLINE (M+H)+ 131.0596 0.649 440015 4-QUINOLINECARBOXYLIC ACID #2 (M+H)+ 173.0462 4.947 10243 5'-METHYLTHIOADENOSINE (M+H)+ 297.0917 4.341 439176 5-AMINOLEVULINIC ACID (M+Na)+ 131.06 0.651 137 5-AMINOPENTANOIC ACID (M+H)+ 117.0782 0.69 138 5-HYDROXYTRYPTOPHAN (M+H)+ 220.0841 1.792 439280 5-METHYLCYTOSINE (2M+H)+ 125.059 0.658 65040 5-OXOPROLINE (M+H)+ 129.0435 1.166 7405 5-OXOPROLINE (M+Na)+ 129.0427 1.152 7405 5-VALEROLACTONE (M+H)+ 100.0526 2.152 10953 ACETAMINOPHEN (TN TYLENOL) (M+H)+ 151.0634 3.059 1983 ACETAMINOPHEN (TN TYLENOL) (M+Na)+ 151.0635 3.058 1983 ACETYLCARNITINE (M+H)+ 203.1154 0.914 18230 ADENOSINE 5'-MONOPHOSPHATE (M+H)+ 347.0608 0.915 6083 ADIPIC ACID (M+H)+ 146.0578 3.569 196 ADIPIC ACID (M+Na)+ 146.058 3.558 196 ALLANTOIN (M+H)+ 158.0466 0.617 439714 ALLANTOIN (M+Na)+ 158.0451 0.675 439714 ALLOPREGNANOLONE (M+Na)+ 318.2587 20.741 92787 ALPHA-LINOLENIC ACID (M+Na)+ 278.2229 22.831 5280934 ALPHA-TOCOPHEROL (M+H)+ 430.3801 24.522 14985 ANDROSTERONE (M+Na)+ 290.2302 19.577 5879 ASPARAGINE (M+H)+ 132.0526 0.644 6267 ASPARAGINE (M+Na)+ 132.0539 0.639 6267 ASPARTIC ACID (M+Na)+ 133.0375 0.62 5960 AZELAIC ACID (M+H)+ 188.1039 10.803 2266 AZELAIC ACID (M+H)+[-H2O] 188.1044 10.802 2266 AZELAIC ACID (M+Na)+ 188.1058 10.804 2266 BILIVERDIN (M+H)+ 582.2486 18.489 5280353 BILIVERDIN (M+Na)+ 582.2492 18.489 5280353 BIOTIN (M+H)+ 244.0844 6.303 11966127 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ 390.2793 23.079 8343 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+Na)+ 390.2782 23.076 8343 BUTYRYLCARNITINE (*) (M+H)+ 231.1474 2.886 213144 CAFFEINE (M+H)+ 194.082 5.89 2519 CAFFEINE (M+Na)+ 194.0819 5.89 2519 CALCIDIOL (M+H)+ 400.327 22.679 5283731 CALCIDIOL (M+H)+[-H2O] 400.3282 22.561 5283731 CARNITINE (M+H)+ 161.1046 0.633 10917 CARNOSINE (M+H)+ 226.106 0.641 439224 CARNOSINE (M+Na)+ 226.106 0.654 439224 CHOLESTEROL (M+H)+[-H2O] 386.3556 24.62 5997 CHOLESTEROL HYDROGEN SULFATE M+[-HSO4] 466.3115 23.867 65076 CHOLINE PHOSPHATE (M+H)+ 183.0668 0.622 1014 CITRIC ACID (M+H)+[-H2O] 192.0269 1.015 311 CITRIC ACID (M+Na)+ 192.0274 1.007 311 CITRULLINE (M+H)+ 175.0942 0.661 9750 CITRULLINE (M+Na)+ 175.0955 0.644 9750 CORTICOSTERONE (M+H)+ 346.2146 15.478 5753 CORTICOSTERONE (M+Na)+ 346.2164 15.479 5753 CORTISOL (M+H)+ 362.2105 13.897 5754 CORTISOL (M+Na)+ 362.2102 13.899 5754 CORTISONE (M+H)+ 360.1944 13.47 222786 CORTISONE (M+Na)+ 360.1954 13.47 222786 CREATINE (M+H)+ 131.0679 0.666 586 CREATININE (M+H)+ 113.0583 0.677 588 CREATININE (M+Na)+ 113.0579 0.686 588 CYSTATHIONINE (M+H)+ 222.0665 0.622 439258 CYSTATHIONINE (M+H)+[-H2O] 222.0649 0.661 439258 CYSTATHIONINE (M+Na)+ 222.0679 0.641 439258 CYSTEIC ACID (M+H)+ 187.0185 0.635 72886 CYSTINE (M+H)+ 240.02 0.718 6857538 CYSTINE (M+Na)+ 240.0201 0.6 6857538 D-GLUCOSAMINE (M+H)+ 179.0805 0.658 439213 D-GLUCOSAMINE 6-SULFATE (M+H)+[-H2O] 259.034 0.608 3330962 DECANOIC ACID (2M+Na)+ 172.1447 22.722 2969 DECENOYLCARNITINE (*) (M+H)+ 313.2255 13.705 57357170 DEOXYCHOLIC ACID (M+Na)+ 392.292 21.636 222528 DEPHOSPHO-COA (M+Na)+ 687.1576 3.691 444485 DESMOSTEROL (M+H)+[-H2O] 384.3404 24.175 439577 DETHIOBIOTIN (M+H)+[-H2O] 214.132 8.085 445027 DOXYLAMINE (M+H)+ 270.1714 5.957 3162 DUMP (M+H)+ 308.043 0.943 65063 EICOSADIENOYLCARNITINE (*) (M+H)+ 451.3612 21.698 71464509 EICOSENOYLCARNITINE (*) (M+H)+ 453.3766 21.919 71464507 ELAIDIC ACID (M+H)+ 282.2562 22.911 637517 ELAIDIC ACID (M+Na)+ 282.2544 22.91 637517 EPIBRASSINOLIDE [ISTD] (M+H)+ 480.3467 19.917 115196 EPIBRASSINOLIDE [ISTD] (M+Na)+ 480.3468 19.917 115196 EPINEPHRINE (M+H)+ 183.0919 0.668 5816 ERYTHRITOL (M+Na)+ 122.057 0.675 222285 ESTRONE (M+H)+ 270.1599 16.369 5870 GALACTITOL OR DULCITOL (M+Na)+ 182.0779 0.657 11850 GENTISURIC ACID (M+H)+ 211.0517 4.318 161488 GLUCOSE (2M+Na)+ 180.0608 0.65 5793 GLUCOSE (M+Na)+ 180.0624 0.684 5793 GLUTAMIC ACID (M+H)+ 147.0522 0.656 33032 GLUTAMIC ACID (M+H)+[-H2O] 147.0525 0.601 33032 GLUTARYLCARNITINE (*) (M+H)+ 275.1374 1.884 53481622 GLUTATHIONE OXIDIZED (M+H)+ 612.1521 1.364 65359 GLUTATHIONE OXIDIZED (M+H2)+2 612.1414 1.364 65359 GLYCEROL MYRISTATE (M+H)+ 302.2431 22.145 79050 GLYCEROL MYRISTATE (M+H)+[-H2O] 302.2478 22.109 79050 GLYCEROL MYRISTATE (M+Na)+ 302.2473 22.152 79050 GLYCINE (M+H)+ 75.0316 0.694 750 GLYCOCHENODEOXYCHOLIC ACID (M+H)+ 449.3131 20.389 9548796 GLYCOCHENODEOXYCHOLIC ACID (M+H)+[-H2O] 449.3151 20.385 9548796 GLYCOCHENODEOXYCHOLIC ACID (M+Na)+ 449.3148 20.386 9548796 GLYCOCHOLIC ACID (M+H)+ 465.3073 18.982 10140 GLYCOCHOLIC ACID (M+H)+[-H2O] 465.3089 18.747 10140 GLYCOLITHOCHOLIC ACID (M+H)+[-H2O] 433.3163 21.599 115245 GUANOSINE (M+H)+ 283.0924 1.78 6802 HEXANOYLCARNITINE (*) M+ 260.1866 7.115 3246939 HIPPURIC ACID (M+H)+ 179.0589 4.817 464 HIPPURIC ACID (M+Na)+ 179.0588 4.817 464 HISTAMINE (M+Na)+ 111.0801 0.654 774 HOMOCYSTEINE (M+H)+ 135.0371 0.66 91552 HOMOGENTISIC ACID (M+H)+ 168.04 2.073 780 HOMOGENTISIC ACID (M+H)+[-H2O] 168.0406 2.22 780 HOMOSERINE (M+Na)+ 119.0566 0.603 12647 HYPOXANTHINE (M+H)+ 136.0386 1.037 790 HYPOXANTHINE (M+Na)+ 136.0371 1.028 790 IBUPROFEN CARBOXYLIC ACID (M+H)+[-H2O] 236.1056 13.068 10444113 IBUPROFEN CARBOXYLIC ACID (M+Na)+ 236.1057 13.089 10444113 INDOLE-3-ACETIC ACID (M+Na)+ 175.0636 8.432 802 INOSINE (M+H)+ 268.0825 1.801 6021 INOSINE (M+Na)+ 268.0812 1.768 6021 INOSINE 5'-PHOSPHATE (M+H)+ 348.0477 0.982 8582 ISO-BUTYRYLCARNITINE (*) (M+H)+ 231.1471 2.825 168379 ISOLEUCINE (M+H)+ 131.0948 1.596 6306 ISOLEUCINE (M+Na)+ 131.0937 1.551 6306 ISOVALERYLCARNITINE (*) (M+H)+ 245.1631 4.622 169235 KYNURENINE (M+H)+ 208.082 2.205 161166 KYNURENINE (M+Na)+ 208.0822 2.153 161166 L-ARGININE (M+H)+ 174.1114 0.597 6322 L-ARGININE (M+Na)+ 174.1114 0.577 6322 L-HISTIDINE (M+H)+ 155.0682 0.593 6274 L-HISTIDINE (M+Na)+ 155.0696 0.597 6274 L-HISTIDINOL (M+H)+ 141.0889 0.483 165271 L-RHAMNOSE (2M+Na)+ 164.0694 0.667 25310 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 206.0845 3.692 16217285 LAURIC ACID (M+Na)+ 200.1782 18.071 3893 LAUROYLCARNITINE (M+H)+ 343.2715 17.762 168381 LEUKOTRIENE B4 (M+H)+ 336.2288 20.738 5280492 LEUKOTRIENE B4 (M+Na)+ 336.231 20.623 5280492 LITHOCHOLIC ACID (M+Na)+ 376.3034 22.269 9903 LYSINE (M+H)+ 146.1056 0.518 5962 LYSINE (M+Na)+ 146.1045 0.531 5962 M-HYDROXYMANDELIC ACID (M+H)+[-H2O] 168.0404 2.054 86957 MALIC ACID (M+Na)+ 134.0233 0.727 222656 METHIONINE (M+H)+ 149.0509 0.971 6137 MEVALONIC ACID (M+Na)+ 148.0728 1.558 439230 N(PAI)-METHYL-L-HISTIDINE (M+H)+ 169.0845 0.581 64969 N(PAI)-METHYL-L-HISTIDINE (M+Na)+ 169.0866 0.592 64969 N-ACETYL-ASPARTIC ACID (M+Na)+ 175.0482 0.946 65065 N-ACETYL-D-GLUCOSAMINE (M+Na)+ 221.0915 0.662 446101 N-ACETYL-DL-SERINE (M+H)+ 147.0533 0.764 65249 N-ACETYL-DL-SERINE (M+H)+[-H2O] 147.0543 0.915 65249 N-ACETYL-DL-SERINE (M+Na)+ 147.0508 0.834 65249 N-ACETYL-L-ALANINE (M+H)+ 131.0589 1.419 88064 N-ACETYL-L-ALANINE (M+Na)+ 131.0572 1.474 88064 N-ACETYL-L-LEUCINE (M+H)+ 173.1051 7.203 75619 N-ACETYL-L-LEUCINE (M+Na)+ 173.1062 7.205 75619 N-ACETYL-L-PHENYLALANINE (M+Na)+ 207.0906 7.758 74839 N-ACETYLGLYCINE (M+Na)+ 117.0415 0.897 1097 N-ACETYLNEURAMINIC ACID (M+Na)+ 309.1033 0.664 444885 N-ALPHA-ACETYL-L-LYSINE (M+H)+ 188.1163 0.625 92907 N-CYCLOHEXYLFORMAMIDE (M+H)+ 127.0995 7.923 13017 N-CYCLOHEXYLFORMAMIDE (M+Na)+ 127.0994 7.914 13017 N-METHYL-ASPARTIC ACID (M+Na)+ 147.0507 0.604 4376 NAD (M+2H)+2 663.1062 1.039 5893 NAPROXEN (M+H)+ 230.0949 15.811 156391 NAPROXEN (M+Na)+ 230.0951 15.813 156391 NICOTINAMIDE (M+H)+ 122.0472 0.992 936 NORADRENALINE (M+H)+[-H2O] 169.0712 0.583 951 OCTENOYLCARNITINE (*) M+ 286.2024 9.577 71464472 OLEAMIDE (M+H)+ 281.2691 22.612 5283387 OLEIC ACID (M+H)+ 282.2555 22.528 445639 OLEIC ACID (M+Na)+ 282.2548 22.536 445639 OLEOYL-GLYCEROL (M+H)+ 356.2929 22.695 5319879 OLEOYL-GLYCEROL (M+H)+[-H2O] 356.2888 22.696 5319879 OLEOYL-GLYCEROL (M+Na)+ 356.2936 22.696 5319879 OMEGA-HYDROXYDODECANOIC ACID (M+H)+[-H2O] 216.171 17.105 79034 OMEGA-HYDROXYDODECANOIC ACID (M+Na)+ 216.1701 17.014 79034 OMEPRAZOLE SULFONE (M+H)+ 361.1116 12.177 145900 ORNITHINE (M+H)+ 132.0899 0.517 6262 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (2M+H)+ 327.0958 2.242 83944 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+H)+ 327.0963 2.242 83944 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+Na)+ 327.0962 2.24 83944 PANTOTHENIC ACID (M+H)+ 219.111 3.283 6613 PANTOTHENIC ACID (M+Na)+ 219.111 3.281 6613 PHENYL ACETATE (M+H)+ 136.0514 3.65 999 PHENYLALANINE (M+H)+ 165.0782 2.472 6140 PHENYLALANINE (M+Na)+ 165.078 2.567 6140 PIMELIC ACID (M+H)+[-H2O] 160.0715 5.722 385 PIMELIC ACID (M+Na)+ 160.0719 5.74 385 PIPECOLIC ACID (M+H)+ 129.0764 0.884 849 PREGNENOLONE (M+Na)+ 316.2444 20.239 8955 PROCOLLAGEN 5-HYDROXY-L-LYSINE (M+H)+ 162.1027 0.649 83228 PROCOLLAGEN 5-HYDROXY-L-LYSINE (M+H)+[-H2O] 162.1009 0.653 83228 PROGESTERONE (M+H)+ 314.2234 19.573 5994 PROLINE (M+H)+ 115.0627 0.665 145742 PROLINE (M+Na)+ 115.063 0.659 145742 PROPIONYLCARNITINE (*) (M+H)+ 217.1312 1.632 107738 PROSTAGLANDIN E2 (M+H)+ 352.2279 16.835 5280360 PROTOPORPHYRIN (M+H)+ 562.26 22.905 4971 PURINE (M+H)+ 120.0437 1.323 1044 RAFFINOSE (M+Na)+ 504.1644 0.659 439242 RIBOSE (M+K)+ 150.0543 0.635 5779 RIBOSE (M+Na)+ 150.05 0.655 5779 S-ADENOSYL-L-HOMOCYSTEINE (M+H)+ 384.1291 1.35 439155 S-HEXYL-GLUTATHIONE (M+Na)+ 391.1821 11.863 97536 SALICYLURIC ACID (M+H)+ 195.0559 6.249 10253 SEBACIC ACID (M+Na)+ 202.1227 13.029 5192 SELENOMETHIONINE (M+H)+ 196.9972 1.303 105024 SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+ 257.1021 0.66 439285 SPERMIDINE (M+H)+ 145.1576 0.516 1102 SPERMINE (M+H)+ 202.2159 0.512 1103 SPHINGANINE (M+H)+ 301.2927 20.772 644260 SPHINGOSINE (M+H)+[-H2O] 299.2814 20.21 5280335 STACHYOSE (M+Na)+ 666.2197 0.65 439531 STEAROYLCARNITINE (*) (M+H)+ 427.3664 21.845 52922056 SUBERIC ACID (M+H)+ 174.0894 8.296 10457 SUBERIC ACID (M+H)+[-H2O] 174.0886 8.308 10457 SUBERIC ACID (M+Na)+ 174.0905 8.308 10457 SUCROSE (M+Na)+ 342.1123 0.655 5988 TAUROCHENODEOXYCHOLIC ACID (M+H)+ 499.2954 20.251 387316 TAUROCHENODEOXYCHOLIC ACID (M+Na)+ 499.2969 20.242 387316 TAUROLITHOCHOLIC ACID (M+H)+ 483.311 21.687 439763 TESTOSTERONE (M+Na)+ 288.204 17.479 6013 TETRADECENOYLCARNITINE (*) M+ 370.2958 18.883 22833575 THEOBROMINE (M+H)+ 180.0651 3.462 5429 THEOBROMINE (M+Na)+ 180.0635 3.463 5429 THEOPHYLLINE (M+H)+ 180.0654 4.417 2153 THEOPHYLLINE (M+Na)+ 180.0652 4.413 2153 THREONINE (M+H)+[-H2O] 119.0576 0.936 6288 THYROXINE (M+H)+ 776.6855 16.26 5819 TRYPTOPHAN (M+H)+ 204.0902 3.688 6305 TRYPTOPHAN (M+Na)+ 204.09 3.682 6305 TYROSINE (M+H)+ 181.0741 1.336 6057 TYROSINE (M+Na)+ 181.0741 1.336 6057 URIC ACID (M+H)+ 168.0286 0.972 1175 URIC ACID (M+Na)+ 168.0295 0.975 1175 URIDINE (M+H)+ 244.0673 1.328 6029 URIDINE (M+Na)+ 244.0696 1.326 6029 URIDINE-5-MONOPHOSPHATE (M+H)+ 324.0312 0.901 6030 UROCANIC ACID (M+H)+ 138.0418 0.916 736715 URSODIOL (M+Na)+ 392.2948 21.724 31401 VALINE (M+H)+ 117.0791 0.883 6287 VALINE (M+Na)+ 117.078 0.88 6287 XANTHINE (M+H)+ 152.0331 1.242 1188 XANTHOSINE (M+H)+ 284.0774 2.277 64959 ZEATIN [ISTD] (M+H)+ 219.1126 3.774 449093