Metabolite_name RefMet_name S00026242 S00026258 S00026260 S00026261 S00026263 S00026264 S00026266 S00026234 S00026236 S00026239 S00026241 S00026255 S00026257 S00026259 S00026262 S00026265 S00026249 S00026253 S00026237 S00026238 S00026245 S00026247 S00026251 S00026252 S00026254 S00026256 S00026235 S00026240 S00026243 S00026244 S00026246 S00026248 S00026250 Factors - Age Category:Old | Sex of individual:Female Age Category:Old | Sex of individual:Female Age Category:Old | Sex of individual:Female Age Category:Old | Sex of individual:Female Age Category:Old | Sex of individual:Female Age Category:Old | Sex of individual:Female Age Category:Old | Sex of individual:Female Age Category:Old | Sex of individual:Male Age Category:Old | Sex of individual:Male Age Category:Old | Sex of individual:Male Age Category:Old | Sex of individual:Male Age Category:Old | Sex of individual:Male Age Category:Old | Sex of individual:Male Age Category:Old | Sex of individual:Male Age Category:Old | Sex of individual:Male Age Category:Old | Sex of individual:Male Age Category:Old | Sex of individual:Young Age Category:Unknown | Sex of individual:Male Age Category:Young | Sex of individual:Female Age Category:Young | Sex of individual:Female Age Category:Young | Sex of individual:Female Age Category:Young | Sex of individual:Female Age Category:Young | Sex of individual:Female Age Category:Young | Sex of individual:Female Age Category:Young | Sex of individual:Female Age Category:Young | Sex of individual:Female Age Category:Young | Sex of individual:Male Age Category:Young | Sex of individual:Male Age Category:Young | Sex of individual:Male Age Category:Young | Sex of individual:Male Age Category:Young | Sex of individual:Male Age Category:Young | Sex of individual:Male Age Category:Young | Sex of individual:Male 10-HYDROXYDECANOIC ACID (M+NA)+ 10-Hydroxydecanoic acid 15044 4647 6378 11-DEOXYCORTICOSTERONE (M+NA)+ 11-Deoxycorticosterone 17592 2568 16:0-18:0 PC (M+H)+ PC 16:0_18:0 991763 787089 1040519 1046763 903954 702630 1491673 791879 605218 234512 477749 994736 670005 1067963 864459 1113919 579063 980661 382262 239588 1156435 500209 261719 1081609 651251 1226670 344893 787067 958004 999334 700061 829673 1208377 16:0-18:0 PC (M+NA)+ PC 16:0_18:0 362848 317600 348692 386710 266197 674582 256958 208405 149532 206534 233927 326547 409885 337959 275971 95124 167808 157262 408065 194813 36955 70042 144539 276992 333579 349479 262395 288877 403462 16:0 LYSO PC (M+H)+ LPC 16:0 34100000 30700000 33900000 29300000 32000000 28600000 29800000 27500000 28800000 23900000 23200000 34600000 33000000 35000000 30900000 28500000 24600000 33200000 27200000 31000000 36900000 16300000 8980481 39300000 28600000 33900000 31400000 26300000 32500000 32800000 32100000 32100000 33200000 16:0 LYSO PC (M+NA)+ LPC 16:0 2087386 2650170 2898317 3376453 3045508 3283412 922815 552491 767757 472263 2744746 3537679 1869080 1473299 3154925 564212 3499335 2766410 542475 826395 3791152 2095169 2256022 940457 3561811 3991408 749598 488596 3178150 735038 1978836 2239434 677566 17ALPHA-HYDROXYPROGESTERONE (M+H)+ 17alpha-Hydroxyprogesterone 24260 17BETA-HYDROXYANDROSTAN-3-ONE (M+NA)+ 5alpha-Dihydrotesosterone 1557 1348 1344 1643 1096 18:0 LYSO-PE (2M+H)+ LPE 18:0 10783 18994 17991 18:0 LYSO-PE (2M+NA)+ LPE 18:0 8032 16253 5265 7176 16045 14211 18:0 LYSO-PE (M+H)+ LPE 18:0 402461 88204 332633 471340 136592 177361 42297 343847 282491 305542 287029 451047 319563 459807 126304 429741 410266 208583 357196 388546 368962 214898 80004 461646 322713 416266 333641 410926 213155 425681 373822 376752 502501 18:0 LYSO-PE (M+NA)+ LPE 18:0 75194 9261 43266 79171 33879 22989 45199 32545 54757 48888 79158 52724 75721 20106 63299 73062 23320 44996 39256 67595 47079 18534 80194 55388 75200 40087 58218 32786 78863 69585 28381 72065 1-METHYLADENOSINE (M+H)+ 1-Methyladenosine 9355 14641 7960 11734 9205 7066 14577 13589 14716 26197 19924 8418 9522 8856 6595 13841 5515 14010 13038 6184 5838 6203 8913 15769 6020 7673 5148 6677 10805 1-METHYLNICOTINAMIDE M+ 1-Methyl nicotinamide 4378 2800 2992 3875 5331 2355 2566 5369 1636 5355 4369 6445 1665 5898 7219 7066 6269 5412 2942 2395 2737 5914 3702 5591 2202 3149 5236 1-METHYLXANTHINE (M+H)+ 1-Methylxanthine 1661703 2778358 1936218 2088450 3947401 2091981 2042876 2835945 3382648 3746317 3972565 2051567 3340935 2855461 3349883 3180165 1575701 2574053 4009620 3914019 1856986 1032903 1905696 2205591 1694276 3207540 3722345 2173340 2524484 1282910 1656556 2380772 1-METHYLXANTHINE (M+NA)+ 1-Methylxanthine 20713 26229 52799 27246 48630 39590 43715 42312 53503 26358 29622 24343 28312 17256 31985 1-PHENYLETHANOL (M+H)+[-H2O] 1-Phenylethanol 3296 4432 10940 20:0 LYSO PC (M+H)+ LPC 20:0 274154 261732 253064 176645 110957 399392 78746 1334319 1577006 797400 652525 317383 322224 470705 101497 652564 506558 335654 1059308 1458976 295303 403681 30554 548177 421282 297748 2266297 1182035 209102 475133 475912 340912 498124 20:0 LYSO PC (M+NA)+ LPC 20:0 319568 63000 101872 166062 57618 162603 13140 2034425 2456359 907685 796590 362944 413775 667945 51563 928608 702365 103406 1841448 2866139 275863 440158 400887 228139 445868 3433308 2266032 81953 885330 398719 348141 722568 24:0 SM (D18:1/24:0) (M+H)+ SM 18:1;O2/24:0 1143759 105659 2081722 28186 2337350 2691629 2282809 1085911 1098240 550984 1426502 1664369 913311 986906 24:0 SM (D18:1/24:0) (M+NA)+ SM 18:1;O2/24:0 657634 494592 246924 22322 432797 329472 367940 186354 59461 18235 64661 519461 172867 229987 387861 203459 117372 360212 22850 7798 581235 292002 22476 503712 258408 1080688 10686 79772 552407 448008 400482 422234 185653 25-HYDROXYCHOLESTEROL (M+H)+[-H2O] 25-Hydroxycholesterol 2393 2310 1033 2-AMINOETHYL DIHYDROGEN PHOSPHATE (M+NA)+ Phosphoethanolamine 11384 9186 15151 10234 14156 11037 9791 18239 4925 9482 8608 2-AMINOPHENOL (M+H)+ 2-Aminophenol 1781 4253 3495 4024 2^-DEOXYCYTIDINE 5^-MONOPHOSPHATE (M+NA)+ dCMP 7388 2485 6351 7111 2-DEOXY-D-GLUCOSE (M+NA)+ 2-Deoxy-glucose 36121 39258 33388 54964 26212 31894 35342 25916 5921 31250 29048 25563 14703 17105 29377 78098 6668 13822 39069 14282 16710 15257 77264 52501 30828 28568 43752 2^-DEOXYINOSINE (2M+NA)+ Deoxyinosine 8060 3500 2^-DEOXYINOSINE (M+H)+ Deoxyinosine 2383 2^-DEOXYINOSINE (M+NA)+ Deoxyinosine 2416 6233 3732 12840 1117 7015 8008 5790 3000 1996 19379 2174 8140 6345 2-HYDROXY-3-METHYLBUTYRIC ACID (M+NA)+ 2-Hydroxy-3-methylbutyric acid 13750 16450 16569 9609 20933 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (M+H)+ 2-Hydroxy-4-(methylthio)butanoic acid 4406 5374 5025 6303 2201 5016 2630 2-METHOXYESTRADIOL (M+H)+[-H2O] 2-Methoxyestradiol-17beta 3274 1164 8650 2-METHYLMALEIC ACID #2 (M+H)+ Citraconic acid 6323 3-(4-HYDROXYPHENYL)LACTIC ACID (M+NA)+ Hydroxyphenyllactic acid 15353 17236 16137 2705 13016 23877 10565 7640 10244 24267 21269 11842 12123 4995 25202 10251 14119 9963 9063 15840 17835 4113 7808 7302 3-AMINO-4-HYDROXYBENZOIC ACID (M+H)+ 3-Amino-4-hydroxybenzoic acid 71043 3-AMINOISOBUTYRIC ACID (M+H)+[-H2O] 3-Aminoisobutanoic acid 7577 3-DEHYDROSHIKIMIC ACID (M+H)+[-H2O] 3-Dehydroshikimate 29531 13796 3-DEHYDROSHIKIMIC ACID (M+NA)+ 3-Dehydroshikimate 6992 1315 1677 3-DEHYDROXYCARNITINE (M+H)+ 3-Dehydroxycarnitine 803344 1421065 1261431 462179 1014597 1136508 304149 276182 1908199 1307377 1076088 707066 254063 2930844 1674152 1262172 1142673 3-HYDROXY-3-METHYLGLUTARIC ACID (M+H)+[-H2O] 3-Hydroxymethylglutaric acid 12194 5453 27899 3-HYDROXY-3-METHYLGLUTARIC ACID (M+NA)+ 3-Hydroxymethylglutaric acid 1506161 1702569 1467379 1994118 1974129 1771002 1777089 1577797 1229249 1626086 1758518 1757792 2067729 2079062 2040719 1524955 1817532 1897419 1758149 1242573 2109078 1648873 819100 1756916 2185819 1904249 1107953 1747008 1996500 2045422 2146396 2164799 1331444 3-HYDROXYANTHRANILIC ACID (M+H)+ 3-Hydroxyanthranilic acid 5069 2373 3910 3309 10773 4771 6931 8251 1470 6012 5291 4379 6535 2526 3-HYDROXYKYNURENINE (M+H)+ Hydroxykynurenine 2633 31610 42728 42649 162010 8705 31824 30587 45681 12108 9957 11152 58028 3403 3-HYDROXYMORPHINAN (M+H)+ 5115 3-HYDROXYPHENYLACETATE #2 (M+H)+ 3-Hydroxyphenylacetic acid 1147 3-METHOXYTYROSINE (M+H)+ 3-Methoxytyrosine 170697 28567 21861 75748 38419 40152 74903 73050 110168 56615 211562 70438 30827 59756 22346 95317 101164 49510 6145 4357 84197 52015 57138 63921 85216 73310 51542 47773 149462 3-METHYLBUTANOL (M+NA)+ Isopentanol 2178 3-METHYLHISTAMINE (M+H)+ 3-Methylhistamine 4012 3-METHYLXANTHINE (M+H)+ 3-Methylxanthine 13370 98416 31284 32156 50847 38651 13290 13375 16657 52216 55859 31840 15711 35977 74374 3-NITRO-L-TYROSINE (M+H)+ Nitrotyrosine 18269 15367 13161 3-UREIDOPROPIONIC ACID (M+H)+ Ureidopropionic acid 10447 20094 4-ACETAMIDOBUTANOIC ACID (M+NA)+ 4-Acetamidobutanoic acid 15437 38991 20200 30688 35380 15868 15216 51523 32945 31781 45706 22950 22011 14541 38352 24710 4-ACETAMINOPHEN SULFATE (M+H)+ Paracetamol sulfate 1293 4-HYDROXY-3-METHOXYPHENYLGLYCOL (M+H)+[-H2O] Vanylglycol 18384 4-HYDROXYBENZALDEHYDE (M+H)+ 4-Hydroxybenzaldehyde 17359 6809 7628 28105 3037 8046 3236 6171 5232 3530 5825 5729 2303 3203 1391 3308 2498 1456 9272 10183 6544 6561 4-METHYL-2-OXOVALERIC ACID (M+NA)+ Ketoleucine 304544 72737 27794 19088 50213 25394 57118 21496 4463 40330 9565 10574 17976 40296 13499 10168 24342 45010 32128 5819 10801 6337 15993 40361 20768 6827 30202 4-METHYLCATECHOL (M+NA)+ 4-Methylcatechol 1355 4-PYRIDOXIC ACID (M+H)+ 4-Pyridoxic acid 18354 5811 12873 7737 16007 10004 25066 13841 16023 7299 9598 4-QUINOLINECARBOXYLIC ACID #2 (M+H)+ 4-Quinolinecarboxylic acid 7411 6745 6466 50574 4565 30811 5-AMINOLEVULINIC ACID (M+NA)+ 5-Amino-levulinic acid 27424 7364 11149 1633 5-AMINOPENTANOIC ACID (M+H)+ 5-Aminopentanoic acid 67801 2249905 2790329 3927646 4224373 2454494 3032331 2917817 4330 1288172 3052817 3777618 2712156 2557414 1166047 2137548 586756 2463967 135489 230085 237110 3298772 1544158 2201111 13474 2955043 2925432 2624555 2781976 13026 5-HYDROXYTRYPTOPHAN (2M+H)+ 5-Hydroxy-tryptophan 1777 5-HYDROXYTRYPTOPHAN (M+H)+ 5-Hydroxy-tryptophan 64400 162942 143381 71546 103912 97435 194949 52333 64978 66963 62172 92334 58566 95118 55506 154947 64292 32624 39639 30106 48574 100033 68199 43149 46159 90201 5^-METHYLTHIOADENOSINE (M+H)+ 5'-Methylthioadenosine 50023 49933 41851 71317 56009 42124 66378 67099 77632 66819 70120 49887 51368 47073 90949 36414 59665 67093 57161 47971 20812 38121 39139 54611 71159 83508 34513 62147 32504 28977 66541 5-OXOPROLINE (M+H)+ Pyroglutamic acid 285204 511134 322849 466592 457790 525245 534908 412872 389469 415478 441255 267960 453380 397102 239692 457571 543731 330321 212676 129182 337788 236684 544077 413697 529695 305182 347598 451876 265632 407072 399924 766914 5-VALEROLACTONE (M+H)+ 5-Valerolactone 57716 55046 62148 22687 74454 105901 47479 70278 29591 50826 135006 19329 43773 24352 80944 24328 9823 54175 36083 36907 46216 53130 22922 105806 55104 103755 145634 ABRINE (M+H)+ N(alpha)-Methyl-tryptophan 14337 1541 1808 ACETAMINOPHEN (TN TYLENOL) (M+H)+ Acetaminophen 5226 8161 8084 5128 ACETAMINOPHEN (TN TYLENOL) (M+NA)+ Acetaminophen 2021 12372 1802 3241 1336 7244 3995 7297 11359 22045 9774 16533 9387 29495 3523 12859 ACETOACETIC ACID (M+H)+ Acetoacetic acid 1045 ACETOACETYL-COA (M+H)+ Acetoacetyl-CoA 2657 1413 2782 ACETYLCARNITINE (M+H)+ CAR 2:0 717684 850957 717276 113342 231715 902943 319101 172969 228400 628351 566992 500667 895671 299505 163626 408991 333900 217999 208273 1076741 920350 99410 1620880 1095551 1036754 423911 231512 820248 595894 1016886 305614 148082 ACETYLCHOLINE M+ Acetylcholine 5979 13463 10798 14903 8922 4426 ADENOSINE 5^-MONOPHOSPHATE (M+H)+ AMP 119517 47336 5722 40669 44732 6372 6337 7098 ADIPIC ACID (M+H)+ Adipic acid 51435 88192 76696 61586 58939 55701 68764 43482 41474 37778 33887 89674 67242 78727 62159 41212 64750 72530 38301 44274 35531 62619 83563 54157 39361 45596 46142 45523 39300 53823 46312 ADIPIC ACID (M+NA)+ Adipic acid 135178 499564 355672 350380 250832 113609 413688 196599 152551 159051 154570 548137 260412 382980 239373 232772 419421 109315 73110 91885 15621 186656 468321 167647 149215 63320 52712 170856 154083 159992 ADP-RIBOSE (M+H)+ ADP-ribose 1668 1576 1334 2601 1141 AHBA (M+H)+ 3-Amino-5-hydroxybenzoic acid 46474 71043 109093 78766 AICAR (M+H)+ AICAR 4121 11407 5395 4175 5915 1494 12218 4535 4394 10011 10096 3272 2480 ALANINE (M+H)+ Alanine 17532 ALDOSTERONE (M+NA)+ Aldosterone 13333 3189 23521 ALLANTOIN (M+H)+ Allantoin 10316 20444 21476 19450 18697 41554 12381 8941 12744 17268 15305 21778 10234 57254 19123 10394 8923 4155 9614 14207 11777 8631 27295 12979 28409 ALLANTOIN (M+NA)+ Allantoin 1832 ALLOPREGNANOLONE (M+NA)+ 3alpha-Hydroxy-5alpha-pregnan-20-one 4134 5222 5639 3780 ALPHA-D-GALACTOSE 1-PHOSPHATE (M+NA)+ Galactose 1-phosphate 1016 ALPHA-KETO-GLUTARIC ACID (M+H)+[-H2O] 2-Oxoglutaric acid 102665 3709 ALPHA-TOCOPHEROL (M+H)+ alpha-Tocopherol 9955 25767 69277 96194 68922 75401 9090 48848 43356 21866 10139 78335 40189 35867 29304 54231 60287 9528 78025 59574 11447 86259 44063 18869 ANDROSTERONE (M+NA)+ Androsterone 2188 ARACHIDONYLCARNITINE (*) M+ CAR 20:4 1513 5053 ASPARAGINE (M+H)+ Asparagine 21178 45608 17034 18248 37400 27236 15044 27843 33470 30441 36975 7151 18347 29520 32676 18576 18928 24377 23561 ASPARTIC ACID (M+NA)+ Aspartic acid 6784 29544 15525 52200 13303 14241 5217 24668 12140 3272 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (M+H)+ Anserine 1007 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (M+NA)+ Anserine 2058 BILIVERDIN (M+H)+ Biliverdin 3659 5058 1795 1637 2972 2344 2057 BILIVERDIN (M+NA)+ Biliverdin 3667 BIOTIN (M+H)+[-H2O] Biotin 7555 63062 47904 20963 242788 79731 246259 9160 28747 245421 24488 5053 244489 12229 22529 7734 4214 10474 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ bis(2-Ethylhexyl)phthalic acid 2312543 550131 1168897 3475111 362075 603902 187978 2827081 3194957 2149789 1016225 2436917 3973486 3204653 265790 6880088 4776561 783834 1776704 4281942 2885038 809189 1806010 2878892 568756 5486006 2215961 3520354 242603 4350129 3188129 3473727 4868322 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+ bis(2-Ethylhexyl)phthalic acid 1315270 645662 362676 370626 374190 289450 373271 647911 404291 629695 579139 544184 407967 368472 160760 139043 564213 264404 374652 297811 1001008 428172 1509426 366194 587070 BIS-GAMMA-GLUTAMYLCYSTINE (M+H)+ Bis-gamma-glutamylcystine 1016 BIURET (M+H)+ Biuret 3485 19280 106879 33093 20883 8203 16083 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (M+NA)+ 4890 CAFFEIC ACID (M+H)+ Caffeic acid 6915 2999 4813 CAFFEIC ACID (M+H)+[-H2O] Caffeic acid 1772 11633 5039 1437 1335 6844 6945 CAFFEINE (M+H)+ Caffeine 14885 100773 5761 15504 19607 63947 22144 25816 40808 86312 11445 130018 84359 32041 37324 37463 101731 20318 25788 86916 132305 35262 113773 CAFFEINE (M+NA)+ Caffeine 11287 77031 11379 6233 6288 5750 12863 15759 49514 19115 25610 32937 65806 5534 6469 10212 94040 66642 24759 27257 4914 26601 72397 17130 18691 7769 66275 101925 24755 93812 CALCIDIOL (M+H)+ 25-Hydroxyvitamin D3 3177 2024 CALCIDIOL (M+H)+[-H2O] 25-Hydroxyvitamin D3 2801 CALCIDIOL (M+NA)+ 25-Hydroxyvitamin D3 6907 CARNITINE (M+H)+ Carnitine 31018 197227 190554 17825 232260 30281 4247 15920 3642 13152 3535 8185 1357 14488 37774 4977 97883 3881 4626 33522 43280 81549 102728 22552 18777 5858 9641 9959 53186 163378 19211 6834 6711 CARNOSINE (M+H)+ Carnosine 1668 5478 2780 3250 1072 CHLORPHENIRAMINE (M+H)+ Chlorphenamine 6419 4083 CHOLESTEROL HYDROGEN SULFATE M+[-HSO4] Cholesterol sulfate 195405 17515 96016 110993 145162 34990 44082 64726 165265 26991 17978 6440 67648 91954 121050 28974 41081 14541 52029 CHOLESTEROL (M+H)+[-H2O] Cholesterol 902109 1191349 873295 1098015 1174791 948114 1704975 816877 734095 676673 649881 1130544 961286 995178 1148985 908754 896016 890555 742768 781488 1135473 558555 821401 1045381 931752 1131161 683100 764742 1060239 1149443 902237 897961 948407 CHOLIC ACID (M+NA)+ Cholic acid 4355 6060 2646 CHOLINE M+ Choline 7729 13042 1980 22569 9870 2283 7220 27964 16583 24500 11562 9554 8608 10246 12205 16295 11063 23635 63453 27675 5127 8796 8767 2157 24736 17743 1956 7662 5423 6901 33345 CHOLINE PHOSPHATE (M+H)+ Choline phosphate 3959 3686 9086 4221 6241 15792 11440 4192 3376 3092 13591 6640 15025 3546 3803 6848 14582 3704 14703 6318 2651 CHOLINE PHOSPHATE (M+NA)+ Choline phosphate 1762 2047 7062 3467 3074 1571 2774 1600 2132 1917 CITRIC ACID (M+H)+[-H2O] Citric acid 20923 36952 113869 31479 34481 42606 36784 CITRIC ACID (M+NA)+ Citric acid 79482 67462 158639 18728 24356 84389 859720 1269728 3192027 1056772 276867 148432 97021 13318 124134 148652 203766 1095229 1341403 52026 37711 12249 90011 83472 27671 1375820 629234 58025 132622 157404 80080 143612 CITRULLINE (M+H)+ Citrulline 46531 55985 57485 45640 30025 55094 68309 33842 19299 66717 44814 48220 29834 51113 54298 57086 54798 32322 6099 34840 32962 53236 55068 64294 15395 36897 99299 CITRULLINE (M+NA)+ Citrulline 6774 28017 21494 26643 6771 20972 16693 20327 16689 14592 26074 6900 13008 7266 3675 14097 21501 13807 3740 20671 17640 15542 16771 6560 10995 25446 16012 19505 34086 CMP (M+H)+ CMP 96194 9090 21866 10139 18869 CORTISOL 21-ACETIC ACID (M+H)+[-H2O] Cortisol 21-acetate 10781 23788 8889 20898 4271 13869 6457 65030 145263 545233 190929 7439 45902 4076 1255 11390 21588 43066 72256 50976 13568 6657 7622 144646 65825 4355 9811 22504 CORTISOL 21-ACETIC ACID (M+NA)+ Cortisol 21-acetate 2997 2709 6421 3237 1224 1189 5396 4358 CORTISOL (M+NA)+ Cortisol 13707 CREATINE (M+H)+ Creatine 408952 132432 338104 351599 234617 295305 227780 170871 19104 213094 208352 161175 334848 191159 CREATININE (M+H)+ Creatinine 35798 19684 27478 18547 CYCLOPENTANONE (2M+K)+ Cyclopentanone 2269 5141 CYSTATHIONINE (M+H)+ Cystathionine 26040 30432 33778 25610 28272 41581 32315 29843 21187 27948 30717 33242 41425 36755 28379 38953 49245 26935 17523 8780 29919 35519 30129 43712 25928 28012 26935 40280 32629 34295 27936 23769 CYSTATHIONINE (M+NA)+ Cystathionine 2635 2316 10871 6568 2465 3772 1653 CYSTEIC ACID (M+H)+ Cysteic acid 31904 14523 22490 19449 20754 18896 45409 24041 17195 13277 16897 24863 14240 45970 18242 16909 7170 17062 27312 CYSTINE (M+NA)+ Cystine 3070 18589 13175 22743 18136 19947 12608 11741 7372 7300 20873 21572 6984 17902 10173 3427 9074 15038 19744 3367 22774 7993 25695 5549 19093 19061 17202 CYTIDINE (2M+H)+ Cytidine 1063 2096 DECANOIC ACID (2M+NA)+ Capric acid 21402 19136 5183 13105 22079 3599 21458 7693 17675 3811 30267 4200 9166 20612 DECANOYLCARNITINE (*) (M+H)+ CAR 10:0 12543 103610 90329 1896 82652 37434 2339 1128 72332 55800 2851 8091 1366 DECENOYLCARNITINE (*) (M+H)+ CAR 10:1 2236 4257 7116 14495 6710 1202 6779 7583 1902 8116 6365 3648 DEHYDROEPIANDROSTERONE (M+H)+ Dehydroepiandrosterone 3173 5965 1623 DEOXYADENOSINE (M+H)+ Deoxyadenosine 4277 DEOXYCHOLIC ACID (M+H)+ Deoxycholic acid 3086 DEOXYCHOLIC ACID (M+H)+[-H2O] Deoxycholic acid 63140 52137 45787 32882 48592 63936 48964 52339 65096 82144 61431 56169 35657 34413 31307 95169 41341 51720 31786 22482 64194 57855 57925 39262 71310 48954 52501 27882 56250 52440 22363 DEOXYCHOLIC ACID (M+NA)+ Deoxycholic acid 1063691 1017456 1088203 1090091 1055984 1073110 1041638 1082999 1097918 957737 982883 1045321 1095849 1062133 1077270 1020599 1093145 1018877 1203726 1117022 1087679 1125864 1178502 1114655 1057118 1088655 1082454 1015404 1080233 1079753 1084282 1089651 1041902 DEOXYCORTICOSTERONE ACETATE (M+NA)+ Deoxycorticosterone acetate 12187 18761 11112 23109 8188 28965 36088 40313 66506 6572 23274 13688 17934 34898 30590 7068 5399 4326 2453 69390 73441 8913 6905 4105 9166 18597 DEOXYCYTIDINE (M+NA)+ Deoxycytidine 1244 1115 1796 3045 2944 2580 3682 DEOXYURIDINE (M+NA)+ Deoxyuridine 5804 4221 9833 10846 6475 8089 5143 10708 23858 5801 1554 14543 10088 6609 13420 12568 DEPHOSPHO-COA (M+H)+ 3'-Dephospho-CoA 3819 6250 6302 DESMOSTEROL (M+H)+[-H2O] Desmosterol 39192 19398 14237 71815 45736 9678 63284 22932 12310 17781 15847 32333 44541 25723 14189 21857 21085 42979 37396 8524 10957 21202 17811 28202 11750 19987 18886 59068 18769 25375 35101 D-GALACTOSAMINE (M+H)+ Galactosamine 96390 30265 9729 7850 80862 35704 42217 6266 13562 29286 48544 5979 27740 10410 3048 58852 30087 70976 D-GALACTOSAMINE (M+H)+[-H2O] Galactosamine 25553 167444 74047 45707 27712 30696 59677 125832 145179 135205 161603 58261 137055 52308 20759 41870 13128 30291 107749 48454 27313 35304 1155 45610 40053 28503 180745 74616 25950 94087 19146 79816 5314 D-GALACTOSAMINE (M+K)+ Galactosamine 3096 7853 3319 1064 1908 21561 D-GLUCOSE 6-PHOSPHATE (M+NA)+ Glucose 6-phosphate 9666 21672 12626 11510 13192 20732 23084 28279 103311 6348 28451 31079 11041 2039 11037 57482 61994 13933 31687 15575 19910 32736 22647 3131 23357 58523 82736 DIHYDROOROTIC ACID (M+H)+ Dihydroorotic acid 6642 18008 10594 20203 19841 10693 DIPALMITOYL-GLYCEROL (M+H)+[-H2O] DG 16:0_16:0 2453 DODECENOYLCARNITINE (*) II M+ CAR 12:1 6099 5315 31971 23060 19012 25150 25952 32823 12762 14115 5445 5247 22033 32245 10218 32383 19658 DODECENOYLCARNITINE (*) M+ CAR 12:1 3324 DOXYLAMINE (M+H)+ Doxylamine 1367 1168 1051 1635 1002 DUMP (M+H)+ dUMP 9673 5272 4702 5635 10194 11802 5767 7556 5162 6715 3998 11043 EICOSANOYLCARNITINE (*) (M+H)+ CAR 20:0 6026 7052 7891 4519 7950 5077 5606 19927 37911 22777 8176 4119 55335 2565 6453 27447 17735 7316 4436 3562 5346 7310 44274 32466 5975 16254 3090 2350 4428 EICOSENOYLCARNITINE (*) (M+H)+ CAR 20:1 10181 22214 7497 21311 6476 25568 8272 31583 19327 4949 12218 27371 47963 8747 2889 10931 13107 10612 38760 8427 ELAIDIC ACID (M+H)+ Elaidic acid 55104 21278 10822 28419 46173 30925 14210 131320 81648 33636 51285 59145 75306 68675 48875 95016 96932 31811 94202 121404 35303 25255 34916 43612 45159 88623 86000 114828 27583 98817 28183 61438 93502 ELAIDIC ACID (M+NA)+ Elaidic acid 2114 24413 22430 16216 23052 28013 15954 14156 32997 21296 EPIANDROSTERONE (M+H)+[-H2O] Epiandrosterone 23637 11551 EPIBRASSINOLIDE [ISTD] (M+H)+ 24-epi-Brassinolide 3070096 3253993 3305770 3167317 3146275 3419059 2976471 2865459 2660237 2256220 2148043 3284680 3271213 3065193 3203745 2598892 3142896 3050803 2963165 2631428 3187716 884240 3924291 3405864 3290947 3515976 2552142 2820249 3148985 3002490 1640799 3168069 2882750 EPIBRASSINOLIDE [ISTD] (M+NA)+ 24-epi-Brassinolide 1337306 1204614 1354587 1354671 1264978 1413074 1171186 1175920 1081299 1046101 862869 1436290 1336472 1331862 1299178 1150252 1359821 1233597 1107368 1045330 1409325 608402 1625162 1495728 1487525 1539088 958103 1152678 1339657 1311514 873670 1381828 1192099 EPINEPHRINE (M+H)+ Epinephrine 10166 10343 23988 7345 10474 9704 7144 14286 18442 7277 3979 EPINEPHRINE (M+H)+[-H2O] Epinephrine 16278 8935 9736 5268 18172 3600 3679 50665 11768 14219 23003 ERUCIC ACID (M+NA)+ cis-Erucic acid 3697 6519 1892 3789 6214 4837 ESTRADIOL-17ALPHA (M+H)+[-H2O] Estradiol-17alpha 5247 14834 5189 5502 7432 15796 8096 6487 16567 ESTRONE (M+H)+ Estrone 2450 3780 6798 6586 2958 8015 7307 4933 2055 5036 4737 2634 10145 1356 8866 9982 7073 4423 4741 7276 8546 3504 3090 4746 2550 7271 10794 6349 5517 2936 ETHANOLAMINE PHOSPHATE (M+H)+ Phosphoethanolamine 6617 7655 22197 10540 35264 5048 12009 12528 10965 12354 9613 9283 4004 12196 8968 11234 6889 8556 16193 ETHYLMALONIC ACID (M+NA)+ Ethylmalonic acid 1504 4621 3827 3753 FERULATE #2 (M+H)+ trans-Ferulic acid 2146 7283 5186 FERULATE #2 (M+H)+[-H2O] trans-Ferulic acid 1716 2424 7792 2592 FLAVIN ADENINE DINUCLEOTIDE (M+H)+ FAD 6313 2180 4199 FLUCYTOSINE (M+H)+ Flucytosine 100306 3314 27684 GALACTURONIC ACID (M+NA)+[-H2O] Galacturonic acid 2551 2484 GAMMA-BUTYROLACTONE (M+H)+ gamma-Butyrolactone 10840 8811 10741 4175 18492 GAMMA-LINOLENIC ACID (M+NA)+ gamma-Linolenic acid 22882 27630 30103 12029 11580 26428 20532 26042 32164 32132 31422 6032 20250 30540 28053 16717 13387 20878 23402 35822 26300 2617 28662 24312 24445 23587 GLUCOSAMINIC ACID (M+NA)+ Glucosaminic acid 1750 GLUCOSE (2M+NA)+ Glucose 35710 55188 40156 63360 46939 79165 37391 114358 76400 94082 43947 105923 83570 50177 107544 68818 47926 53329 50222 80901 8927 60356 86710 35223 101682 67566 102318 55700 58600 74893 35698 GLUCOSE (M+NA)+ Glucose 1126161 1658052 1086252 1827945 1145166 1898649 1168224 2097803 909506 702838 221929 352368 2024508 2007213 1307399 2021005 1386250 786072 938289 1264725 1417527 1446105 108860 1719861 1710819 887786 2179111 538240 2218021 1740833 1624515 1513051 1444818 GLUCURONIC ACID (M+NA)+ Glucuronic acid 343626 166098 123616 203001 134468 168270 31192 42186 51470 150022 82620 89113 121096 146629 49423 26795 57479 123427 161484 37213 255113 82614 238383 111602 35475 51144 191273 76537 286072 GLUTAMIC ACID (M+H)+ Glutamic acid 859518 279099 202268 194714 167851 149834 241285 373228 369511 236285 276808 1424097 232888 271905 157422 800402 275585 383677 239155 725938 287576 118969 10274 604056 243665 370707 428280 357311 191248 863989 527054 110783 1464753 GLUTAMIC ACID (M+H)+[-H2O] Glutamic acid 8215 9810 23639 43490 5301 18523 3572 GLUTAMINE (M+NA)+ Glutamine 45762 17940 28070 31749 20954 42740 17737 14259 35035 19542 40558 55353 45975 56535 44135 10861 19359 25110 47257 32539 25784 33236 GLUTARIC ACID (M+NA)+ Glutaric acid 9973 3832 9782 2281 26746 1835 3756 GLUTARYLCARNITINE (*) (M+H)+ CAR DC5:0 11304 16795 22733 2631 31544 33050 51554 118505 5647 34030 31566 43208 2631 5774 37928 51199 11275 15903 15833 4197 72321 54354 24219 14381 16068 GLUTATHIONE OXIDIZED (M+H)+ Glutathione 15667 8934 33185 45791 45242 64755 19816 4879 7602 5217 38217 5515 59468 64923 1950 2447 65007 35942 4288 5175 12516 GLUTATHIONE OXIDIZED (M+H2)+2 Glutathione 39984 6864 107082 111875 90112 169369 15161 3821 6284 4334 99666 134454 158002 31120 143850 84963 17465 9515 GLYCEROL MYRISTATE (M+H)+[-H2O] MG 14:0 8706 3523 5223 4422 4113 13505 2641 2062 7507 4307 7526 3391 2025 3363 2269 4482 2908 GLYCEROL MYRISTATE (M+NA)+ MG 14:0 11822 28385 10163 12065 7423 15573 4330 14844 8507 10623 4752 14478 3624 GLYCINE (M+H)+ Glycine 3684 5115 33263 6268 1714 6755 4641 GLYCOCHOLIC ACID (2M+NA)+ Glycocholic acid 2275 GLYCOLITHOCHOLIC ACID (M+H)+[-H2O] Glycolithocholic acid 2963 GLYCOLITHOCHOLIC ACID (M+NA)+ Glycolithocholic acid 4582 4861 4585 10788 9769 9980 11472 7429 9948 8375 8898 3977 14308 9867 9693 7808 GLYCOLITHOCHOLIC ACID (M+NA)+[-H2O] Glycolithocholic acid 5569 GUANIDINOACETIC ACID (M+H)+ Guanidoacetic acid 642215 610539 327066 GUANINE (2M+NA)+ Guanine 2673 GUANINE (M+H)+ Guanine 81594 26656 21530 62795 68916 104431 38268 68824 8914 103772 67781 103439 69325 34983 16134 26822 12702 45913 53815 45345 27712 25564 44036 52215 13784 GUANINE (M+NA)+ Guanine 32316 14449 24290 12195 GUANOSINE 5^-DIPHOSPHO-BETA-L-FUCOSE (M+NA)+ 145927 443904 530321 1411236 266355 247961 313616 113020 114820 360987 49438 76961 31598 74724 48097 40856 960719 130607 262605 245802 41874 151024 48006 GUANOSINE (M+H)+ Guanosine 266447 319116 232747 397936 473189 142861 291393 547203 369942 274824 353908 165964 139743 173823 351254 374496 140410 289095 316969 227208 304872 89855 38198 247540 95877 160622 306665 252257 201530 217600 149457 287800 403386 HEXANOYLCARNITINE (*) M+ CAR 6:0 7877 25389 15838 HOMOCYSTINE (M+H)+ Homocystine 3446 1636 2945 2036 4111 1613 5786 3277 4067 HOMOGENTISIC ACID (M+H)+ Homogentisic acid 147397 89593 150706 111746 30038 176409 174016 127951 98289 45267 105861 175772 115072 139273 44294 81749 104203 33202 166383 208260 183024 127302 143026 186414 26450 456745 179063 118417 76430 101343 HOMOGENTISIC ACID (M+H)+[-H2O] Homogentisic acid 2090 10084 29792 HOMOSERINE (M+H)+ Homoserine 6963903 475304 5995631 6323552 6727099 6530749 3016418 7346876 6133599 7146241 7703169 6884373 6754079 6651434 6677800 6085485 6713297 415753 624944 6007159 7262402 7813256 2292197 7706850 6978543 450325 6355307 6275626 453509 6556035 7775432 7900915 5795620 HOMOSERINE (M+NA)+ Homoserine 5573 5959 3468 HOMOVANILLIC ACID (M+H)+ Homovanillic acid 20833 58143 19866 HOMOVANILLIC ACID (M+NA)+ Homovanillic acid 1569 2039 3188 1961 3078 HYPOXANTHINE (M+H)+ Hypoxanthine 4600434 3303495 1637264 5284951 1201168 4309541 3973006 1220208 724310 1582698 2351181 2378980 4561597 4607748 490554 5663813 1507839 5529026 4801177 2065135 858312 2820487 985049 3122969 1717309 3261980 1291564 4022704 5326142 1525663 9214096 HYPOXANTHINE (M+NA)+ Hypoxanthine 1361703 1652779 1440157 522910 1419317 673742 236834 308853 318477 351453 160305 950093 442897 1290137 1724042 116798 362219 1042892 1783283 404112 262807 358800 1634905 591174 1010903 397449 383009 192126 340116 608131 937026 725348 IBUPROFEN CARBOXYLIC ACID (M+H)+[-H2O] 1170 5841 23767 12653 7256 1284 2644 23358 13231 1304 IBUPROFEN CARBOXYLIC ACID (M+NA)+ 1314 17362 INDOLE-3-ACETALDEHYDE (M+H)+ Indoleacetaldehyde 145927 446521 530321 1411236 266355 247710 313616 113020 114820 360987 33285 91248 35477 74724 48097 41527 961622 131809 263435 245802 44095 151024 50401 INOSINE 5^-PHOSPHATE (M+H)+ IMP 3295 13610 INOSINE 5^-PHOSPHATE (M+NA)+ IMP 2814 INOSINE (M+H)+ Inosine 4200149 2393818 2524760 3288334 2728336 950392 2193895 8282847 6004495 5460395 5168701 3055446 1455470 2413183 4060834 3816613 2690848 1863240 6623576 4050546 2614985 371755 341443 2765998 1037964 1021466 5782536 2949743 2129106 2095458 1257149 1944400 7153856 INOSINE (M+NA)+ Inosine 435884 199876 198522 443317 144290 52197 142683 399082 94129 227964 213278 196161 144252 381345 77416 99862 167090 93336 144994 137952 461353 229974 32317 228430 101494 ISO-BUTYRYLCARNITINE (*) (M+H)+ CAR 3:0;2Me 338016 509390 121759 337454 136392 557354 103848 296602 362372 578329 161337 232102 116828 262914 138095 199492 414066 344132 486884 116381 15644 300145 178915 249840 255797 254926 310017 323252 158398 138994 195062 ISOLEUCINE (M+H)+ Isoleucine 36500000 48900000 45400000 46600000 39200000 40700000 44500000 46100000 59000000 51600000 59200000 41600000 48700000 48900000 34800000 52900000 11800000 50700000 63500000 57600000 40500000 10700000 1662256 40700000 42600000 35200000 57400000 64600000 48000000 48800000 36100000 39000000 44700000 ISOLEUCINE (M+NA)+ Isoleucine 265916 340541 366655 374502 261293 398991 301943 370984 495899 420746 325747 429192 230935 457135 207474 469611 535960 573597 301407 26917 297056 462834 345089 505517 565748 396080 409049 295568 342664 297291 ISOVALERYLCARNITINE (*) (M+H)+ CAR 4:0;3Me 40797 258139 51755 86129 30548 238155 134171 42035 90998 848295 267633 59078 47003 139342 21738 100016 35509 83513 288129 98366 92459 35371 137273 46586 86867 88938 168359 97639 71071 162898 30652 39608 ITACONIC ACID (M+H)+[-H2O] Itaconic acid 1942 KYNURENIC ACID (M+H)+ Kynurenic acid 29035 32177 24986 KYNURENINE (M+H)+ Kynurenine 1572201 1832146 580962 1648831 986762 1621064 998511 1720788 1767192 2307439 1628483 2748780 1492023 1388219 806063 653947 2783651 1307465 1720506 1714144 1037021 247409 26408 1844317 1078588 517723 2177975 2409279 543778 1170588 931311 491314 775989 KYNURENINE (M+NA)+ Kynurenine 23875 32786 28200 27307 20059 32553 46011 31211 41484 25211 26961 3085 43706 21082 30339 18165 5976 24265 15139 2986 16398 L-[15N]ANTHRANILIC ACID [ISTD] (M+H)+ 2-Aminobenzoic acid 7784 8076 7768 12620 4472 8254 7409 6425 6399 4703 9814 7437 5974 6614 L-ALLOTHREONINE (M+H)+[-H2O] Allothreonine 2649 LANOSTEROL (M+NA)+ Lanosterol 1281 L-ARGININE (M+H)+ Arginine 18952 17946 13824 27999 10076 14860 6804 9363 5834 11254 18389 10610 18533 14174 11812 9379 8324 16405 15271 20548 10433 19259 11677 6088 5998 23784 25819 17734 17013 13741 10964 L-ARGININE (M+NA)+ Arginine 12098 14831 13089 19560 10376 13872 15535 12376 7238 11592 13696 13172 17006 13790 11849 12066 7922 13728 11411 13197 3834 15579 13914 8516 9014 18144 19939 14977 20956 13968 11460 LAUROYLCARNITINE (M+H)+ CAR 12:0 69513 48372 33244 22497 47943 19721 17963 58236 131287 99862 73600 42272 54606 67601 38240 41803 3386 109760 137192 344891 16634 73552 125669 63891 71419 175573 125578 146036 59903 66431 35886 28627 LEUKOTRIENE B4 (M+H)+ LTB4 62536 15574 23695 43437 60620 19530 40851 55300 19963 9429 34012 LEUKOTRIENE B4 (M+H)+[-H2O] LTB4 49757 1111642 200738 26708 273283 14471 55711 23981 22807 12006 50377 26649 114844 34033 209599 58493 36150 17508 50736 68697 11080 9627 5032 36739 14930 59032 43615 30154 39116 30045 20083 46217 189114 LEUKOTRIENE B4 (M+NA)+ LTB4 39669 954157 168942 26202 196511 27582 24311 47610 19476 86739 19651 105495 33557 198891 76707 31347 19112 93781 131114 7611 12817 6457 33352 11513 47792 71439 33691 35840 24099 22762 38169 178621 L-HISTIDINE (M+H)+ Histidine 9049 3680 9166 4608 5806 13607 8087 3072 5486 5522 11473 9027 4046 6983 7761 15894 6034 L-HISTIDINE (M+NA)+ Histidine 8044 6140 5705 7452 6835 7148 8993 9328 7829 7676 7728 7641 6220 3426 4668 9003 4274 6045 L-HISTIDINOL (M+H)+ L-Histidinol 3022 2116 4085 1668 3520 3237 2530 1170 9602 L-HISTIDINOL (M+NA)+ L-Histidinol 2173 LITHOCHOLIC ACID (M+NA)+ Lithocholic acid 3013 1583 2548 3310 L-METHIONINE SULFOXIMINE (M+NA)+ Methionine sulfoximine 1078781 795745 708122 598219 593980 747425 1367497 437102 1645995 484003 1498650 844225 511302 457475 319697 305069 659627 663353 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ Tryptophan 6650383 6240009 6340108 6389173 6513065 7167262 5622630 6843316 6517411 6327398 5188326 6568928 6446923 5827977 6614448 5868656 7334557 5921365 6137642 5763216 6876745 3587150 8339904 6720707 6284189 6893212 5986754 6818160 6565639 6124816 3748580 6551752 5992144 LYSINE (M+H)+ Lysine 85487 97792 45623 86845 77326 72105 98569 82017 81122 67651 105682 84057 80744 78693 67235 91989 32228 118663 72486 99205 70106 47186 9828 84849 41769 42466 54026 86236 66825 58549 86310 65826 78356 LYSINE (M+NA)+ Lysine 20387 22116 10490 20980 18934 15928 20470 18719 18455 16580 23241 19391 17884 17764 16316 23004 7942 25689 17918 22410 16829 9534 1658 19749 11144 9057 13130 20879 14057 14628 19306 15608 19098 MALEIC ACID (M+H)+ Maleic acid 2842 MALIC ACID (M+NA)+ Malic acid 16558 25215 23424 32151 8621 31514 10015 3217 18579 47859 8971 29094 34160 21403 35339 19865 24401 MANNITOL (M+H)+[-H2O] Mannitol 3062048 1407970 2934314 4222598 1060622 3601108 6578835 3239891 690147 1892832 3137306 6302705 926349 1231900 644295 1376449 2148158 9317650 2965544 639421 895596 1027497 234301 1434935 4853112 2976813 3688164 3401582 1522624 4996310 MANNITOL (M+NA)+ Mannitol 23144 46150 40814 12322 24269 57273 36705 28441 8801 18913 14670 14100 11460 24053 6995 22860 24675 39461 6606 13880 12046 25174 19095 50727 14042 30521 6672 14262 MELATONIN (M+NA)+ Melatonin 2421 1911 1105 1430 1420 2053 2916 1958 1059 3404 3577 1536 METHIONINE (M+H)+ Methionine 2870117 4264118 3732266 3044072 3101217 4006963 3660296 4734082 4489256 4538867 4426669 3736624 3979691 2715218 3453640 2905429 4167328 4549354 1805258 3160680 1926751 181951 4117145 2601318 2707288 3671073 4315125 3388653 4699308 3436429 3111307 4506806 METHYL BETA-D-GALACTOSIDE (M+NA)+ Methyl beta-D-galactoside 11535 13361 23254 60119 25689 14971 23181 448606 17649 21767 25261 32737 476529 81398 27758 191041 52737 21604 10730 17579 8277 5996 30222 43969 14850 32671 21402 23869 41098 METHYL JASMONATE (M+H)+ Methyl jasmonate 5417 50019 11464 10333 12515 33646 3999 7486 19973 13235 2906 METHYL JASMONATE (M+NA)+ Methyl jasmonate 5237 8110 17420 6811 7098 8289 4294 15217 8045 4793 13518 8569 6391 5648 9868 6855 14099 7508 6452 5744 7554 6311 9464 METHYLMALONIC ACID (M+NA)+ Methylmalonic acid 22946 48683 8370 7409 MEVALONIC ACID (M+NA)+ Mevalonic acid 61783 5683 46019 25273 17415 18402 16643 M-HYDROXYMANDELIC ACID (M+H)+[-H2O] 3-Hydroxymandelic acid 20522 31073 10084 31000 29792 M-HYDROXYMANDELIC ACID (M+NA)+[-H2O] 3-Hydroxymandelic acid 77066 57111 3147 22285 MIMOSINE (M+H)+ Mimosine 1745 5702 1026 9595 2019 4451 1710 6868 MYRISTOYLCARNITINE (*) (M+H)+ CAR 14:0 20762 2260 10361 8497 6552 6140 37747 5203 19468 25528 22457 30955 6560 7076 24597 10953 N-ACETYL-ASPARTIC ACID (M+NA)+ N-Acetylaspartic acid 2637 5577 12012 1303 6208 2818 10613 3584 2854 N-ACETYL-D-GLUCOSAMINE (M+H)+[-H2O] N-Acetyl-D-glucosamine 72920 738136 324678 11110 250722 236835 1485536 45635 5808 217461 26093 522512 3222 3684 30905 10045 7441 118422 16222 406821 12945 7157 4722 23491 N-ACETYL-DL-METHIONINE (M+H)+ N-Acetylmethionine 27606 75954 19654 38485 8604 53774 37211 65230 75668 86672 53501 43483 38618 10301 18031 18327 64524 109382 103613 63766 12056 32220 22542 22032 127690 77060 39501 55107 18792 25548 29666 N-ACETYL-DL-METHIONINE (M+H)+[-H2O] N-Acetylmethionine 8269 6010 11573 17337 10087 14168 13527 12242 29478 19446 7884 12067 7789 4064 N-ACETYL-DL-METHIONINE (M+NA)+ N-Acetylmethionine 30024 41320 58676 59041 88357 41590 18800 22261 71515 75328 24956 25613 89477 40915 26212 N-ACETYL-DL-SERINE (M+H)+[-H2O] N-Acetylserine 312955 477540 331001 462225 441806 306318 249847 441443 563394 365244 514937 274312 377696 576565 290370 601584 454984 704604 281454 228991 70727 593815 394920 538393 379824 233480 228742 241740 410133 409063 635351 N-ACETYL-DL-SERINE (M+NA)+ N-Acetylserine 8791 9886 N-ACETYL-D-TRYPTOPHAN (M+H)+ N-Acetyl-D-tryptophan 5570 N-ACETYL-GLUTAMIC ACID (M+H)+ N-Acetylglutamic acid 3617 1626 6688 11074 4014 2818 3940 3677 N-ACETYL-GLUTAMIC ACID (M+H)+[-H2O] N-Acetylglutamic acid 3465 5445 N-ACETYL-GLUTAMIC ACID (M+NA)+ N-Acetylglutamic acid 13219 14129 14285 14726 11953 6504 8452 13056 15316 7582 9669 3616 8792 7885 9329 13484 8548 9840 9021 N-ACETYLGLYCINE (M+NA)+ N-Acetylglycine 35524 3092 11474 N-ACETYL-L-ALANINE (M+NA)+ N-Acetylalanine 1510 8491 2230 N-ACETYL-L-LEUCINE (M+H)+ N-Acetylleucine 8014 64345 12972 19473 4161 36314 24409 22352 21437 69765 36114 19044 26516 33899 7351 9345 59548 44984 28655 48234 9609 22018 13237 11153 43874 46171 7722 39587 15754 24066 10985 N-ACETYL-L-LEUCINE (M+NA)+ N-Acetylleucine 19125 23148 11483 8172 N-ACETYL-L-PHENYLALANINE (M+H)+ N-Acetylphenylalanine 7706 3637 N-ACETYLNEURAMINIC ACID (M+H)+ N-Acetylneuraminic acid 2813 7853 15909 3319 1398 2561 20206 1326 1282 17379 N-ACETYLNEURAMINIC ACID (M+NA)+ N-Acetylneuraminic acid 6186 N-ACETYLSEROTONIN (2M+NA)+ N-Acetylserotonin 4228 N-ACETYLSEROTONIN (M+H)+ N-Acetylserotonin 3445 6680 1849 2026 7113 2756 1040 N-ACETYLSEROTONIN (M+NA)+ N-Acetylserotonin 4814 NAD (M+H)+ NAD+ 6288 1265 NAD (M+NA)+ NAD+ 2073 N-ALPHA-ACETYL-L-LYSINE (M+H)+ N(2)-Acetyllysine 4922 2483 1511 N-AMIDINO-ASPARTIC ACID (M+H)+ Guanidinosuccinic acid 4913380 5685518 4991682 4641215 5206735 5767829 3660138 4948617 5792066 4526915 5121459 4982506 4426194 5684228 3431728 4962171 5422297 3714571 4409548 2778171 525201 3927155 5032369 5153185 4697265 5906235 5438640 4800341 4085506 4212268 4760765 NAPROXEN (M+H)+ Naproxen 5902 5011 N-CYCLOHEXYLFORMAMIDE (M+H)+ N-Cyclohexylformamide 12935 N-FORMYLGLYCINE (M+H)+ N-Formylglycine 11955 NICOTINAMIDE (M+H)+ Niacinamide 245683 157707 168642 468747 178757 245347 90297 235003 100907 99652 163954 12058 67465 228567 76961 56653 131199 69364 48632 156552 179976 417165 133338 182454 113049 217898 162007 68993 357477 NICOTINAMIDE MONONUCLEOTIDE (M+H)+ Nicotinamide ribotide 3363 2448 8350 3248 1601 2389 1251 1706 NICOTINAMIDE MONONUCLEOTIDE (M+NA)+ Nicotinamide ribotide 2927 NICOTINE (M+H)+ Nicotine 4000 3215 NICOTINIC ACID (M+H)+ Nicotinic acid 9666 21672 12613 11510 13192 20732 23084 28279 103311 6348 28451 31079 11041 2039 11037 57482 61994 13933 31687 15575 19910 32641 22647 3131 23357 58523 82736 N-METHYL-ASPARTIC ACID (M+NA)+ N-Methyl-D-aspartic acid 8943 3606 1761 4292 N-METHYL-GLUTAMIC ACID (M+H)+[-H2O] N-Methyl-glutamic acid 37359 80732 101644 37311 167449 27192 123999 121595 98131 96940 60029 13296 N-METHYL-GLUTAMIC ACID (M+NA)+[-H2O] N-Methyl-glutamic acid 3340 N-METHYLNICOTINIC ACID (2M+H)+ Trigonelline 1219 1812 2162 2590 1414 1284 N-METHYLTRYPTAMINE (M+NA)+ N-Methyltryptamine 89820 11704 1259 N-OLEOYLGLYCINE (M+H)+ N-Oleoyl glycine 9009 10162 3553 8719 6095 5410 4667 5936 8123 N-OLEOYLGLYCINE (M+NA)+ N-Oleoyl glycine 2677 4968 1906 1780 NORADRENALINE (M+H)+ Xi-Norepinephrine 26237 NORADRENALINE (M+H)+[-H2O] Xi-Norepinephrine 4863 6367 4728 2267 4648 6182 11864 3241 5464 4809 2910 3887 3538 8438 1657 17994 3302 3940 2732 4396 3322 3661 3234 3209 3976 N(PAI)-METHYL-L-HISTIDINE (M+H)+ 3-Methylhistidine 6365 3240 74968 137086 4582 44644 3862 9472 26347 1446 1429 2638 1340 3498 2010 OCTACOSANOIC ACID (M+H)+ Montanic acid 1237 OLEAMIDE (M+H)+ Oleamide 150266 8550 49436 19124 33114 35849 9074 22318 169324 28872 90634 137841 287703 52188 26788 23245 130367 70624 55506 29397 115972 53226 85329 24251 54936 34543 57966 212832 48028 56477 107005 18031 OLEAMIDE (M+NA)+ Oleamide 79983 59478 62628 61260 230650 108703 12173 23720 90509 28697 47713 76232 OLEIC ACID (M+H)+ Oleic acid 24855 8701 29881 9261 2349 22501 10724 12727 35343 23193 23164 5447 17322 18582 28912 14626 25268 12373 32423 21387 21271 22142 26155 23004 14828 21931 OLEIC ACID (M+NA)+ Oleic acid 28802 27042 70102 23520 18099 30508 14377 15206 33846 45127 53265 54125 35809 26937 51459 22371 33816 9747 45043 42557 90237 42044 32479 39040 27185 31272 23440 29948 34919 OLEOYL-GLYCEROL (M+H)+ MG 18:1 131202 15944 73152 110679 20979 75905 23278 59618 30641 6332 40833 76850 76766 73641 17467 98564 35572 51358 45432 47140 90988 25468 13899 39435 26458 217086 32032 93935 46798 132929 31313 62121 111014 OLEOYL-GLYCEROL (M+H)+[-H2O] MG 18:1 96523 7509 53759 75685 22063 53937 14599 38099 21977 4954 25228 55477 52113 52766 20419 53164 27777 37804 31451 31811 61874 22592 8085 30934 26510 126353 24269 61654 36274 83545 23862 41055 67911 OLEOYL-GLYCEROL (M+NA)+ MG 18:1 181523 104427 5078 8354 403488 9990 14147 2870 14094 3908 22324 9753 8284 211553 OMEGA-HYDROXYDODECANOIC ACID (M+H)+[-H2O] 12-Hydroxy lauric acid 31681 20362 15280 11975 OMEGA-HYDROXYDODECANOIC ACID (M+NA)+ 12-Hydroxy lauric acid 56224 4995 11925 10065 10963 6188 7595 17619 9193 10013 26473 86274 17225 49991 OMEPRAZOLE (M+H)+ Omeprazole 2154 O-PHOSPHO-DL-SERINE (2M+H)+ DL-O-Phosphoserine 4900 3512 1486 3891 4220 7732 6684 O-PHOSPHO-DL-SERINE (2M+NA)+ DL-O-Phosphoserine 3578 6797 7779 3291 OPHTHALMIC ACID (M+H)+ Ophthalmic acid 161061 101843 31052 64091 30943 325845 57314 67903 53301 98312 54161 89908 18149 7820 26597 90726 57211 62324 ORNITHINE (M+H)+ Ornithine 28491 38951 44334 60333 25790 32366 44141 46291 49612 30947 84286 29077 55236 68761 23013 36789 77824 40690 34410 56499 22234 16310 23348 30131 36260 35264 49250 40987 54344 33881 25391 64233 OROTIC ACID (M+H)+ Orotic acid 1475 O-SUCCINYL-L-HOMOSERINE (M+H)+ o-Succinylhomoserine 1617 PANTOTHENIC ACID (M+H)+ Pantothenic acid 572110 683099 462156 608107 510819 448735 786901 1021204 753667 733532 687968 524489 607709 921856 415621 611395 334326 634230 1057261 1240743 770125 353755 26704 533020 365914 370493 1431923 629902 439542 626128 425235 558062 376170 PANTOTHENIC ACID (M+NA)+ Pantothenic acid 332002 447602 230054 298152 247265 225325 520388 697041 551709 936646 1009268 283051 338090 543579 187773 315986 161751 390802 929406 853081 504804 165892 9686 275441 172497 168737 901379 514218 263328 356996 222062 328009 436064 PHENETHYLAMINE (M+H)+ Phenylethylamine 3931 5124 1799 10918 4520 4411 5770 23711 5011 PHENYLACETIC ACID (M+H)+ Phenylacetic acid 2852968 2627219 2421212 3106800 2154892 3022164 1744313 20051 959900 2403123 2143350 424869 2306 1986271 3524535 1829349 529265 2554079 5677 2942429 2741276 2097318 2614121 3261214 PHENYLALANINE (M+H)+ Phenylalanine 27736 82120 166772 85722 43591 40167 33029 50188 61893 42016 153374 21823 33157 98213 89312 135852 69221 15307 31807 88955 533155 58765 125669 135729 75381 61180 53202 34875 90227 67338 56704 PHENYLALANINE (M+NA)+ Phenylalanine 2354 8919 PIMELIC ACID (M+H)+[-H2O] Pimelic acid 4476 PIMELIC ACID (M+NA)+ Pimelic acid 13476 5314 PIPECOLIC ACID (M+H)+ Pipecolic acid 4793 1713 PIPECOLIC ACID (M+NA)+ Pipecolic acid 371086 PREGNENOLONE (M+H)+[-H2O] Pregnenolone 3180 2873 2550 PREGNENOLONE (M+NA)+ Pregnenolone 4537 PROCOLLAGEN 5-HYDROXY-L-LYSINE (M+H)+ 6598 4702 10468 5397 PROCOLLAGEN 5-HYDROXY-L-LYSINE (M+NA)+ 1747 PROGESTERONE (M+H)+ Progesterone 4064 PROLINE (M+H)+ Proline 464694 596332 410250 577638 169563 539048 334793 165794 168942 195396 152720 416467 174139 71403 173222 58127 356761 587763 333570 191519 334474 55648 128406 60809 532017 395052 445048 427513 459232 PROLINE (M+NA)+ Proline 2959 PROMETRYN (M+H)+ Prometryn 24537 PROPIONYLCARNITINE (*) (M+H)+ CAR 3:0 487340 789422 303812 171173 88043 793432 402416 93773 212348 215368 416471 166158 472882 832076 141230 256845 264853 198944 239939 932496 546931 19522 685362 459419 774938 155353 261249 570941 348252 497124 218009 163411 PROSTAGLANDIN E2 (M+H)+[-H2O] PGE2 1179 75089 PROSTAGLANDIN E2 (M+NA)+ PGE2 1779 PROTOPORPHYRIN (M+H)+ Protoporphyrin 14018 6504 6782 7889 22746 8337 26087 92458 20237 9992 25821 5173 5255 18900 7336 108633 4497 22212 5412 16491 9391 16549 PURINE (M+H)+ Purine 8934 PYRIDOXAL #2 (M+H)+ Pyridoxal 35748 36678 44530 23297 12606 QUINIC ACID (M+NA)+ Quinic acid 1436 RAFFINOSE (M+K)+ Raffinose 7601 RAFFINOSE (M+NA)+ Raffinose 320280 13330 15170 12945 7135 21197 14914 21593 7973 52156 14230 28003 22457 7981 23579 9348 11447 101932 106644 7810 12426 15678 5842 9133 21095 14835 9350 11988 5013 19077 117671 RETINOIC ACID (M+H)+ Retinoic acid 11471 RETINOIC ACID (M+NA)+ Retinoic acid 5307 7399 6540 6476 1195 5090 RIBITOL (M+NA)+ Ribitol 4039 RIBOSE (M+NA)+ Ribose 91573 102471 81038 79995 107652 45250 65894 128846 103926 45820 70661 52908 80226 S-ADENOSYL-L-HOMOCYSTEINE (M+H)+ S-Adenosylhomocysteine 8475 5674 7701 6110 3095 1000 2276 SALSOLINOL (M+H)+ Salsolinol 1308 3363 9208 1814 7121 1066 5358 2075 7414 7454 1203 SARCOSINE (M+H)+ Sarcosine 25976 2434 5773 22051 4590 6759 29754 19937 SEBACIC ACID (M+H)+[-H2O] Sebacic acid 1908 SEBACIC ACID (M+NA)+ Sebacic acid 12242 34188 13243 66659 20068 29300 4643 28699 13604 SELENOCYSTAMINE (M+H)+ Selenocystamine 2775 SELENOMETHIONINE (M+H)+ Selenomethionine 2486 2253 6694 3193 5653 2782 1950 2180 4643 2486 2901 SERINE (M+H)+ Serine 8565 9709 21293 30839 28279 22488 5587 28740 27236 19384 22511 9708 11419 SEROTONIN (M+H)+ Serotonin 113282 324128 394334 972381 192318 185770 220129 75572 92026 251551 37180 662361 102586 202784 193313 113557 SEROTONIN (M+NA)+ Serotonin 1877 18109 SHIKIMIC ACID (M+H)+[-H2O] Shikimic acid 44262 27863 21250 27722 SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+ sn-Glycero-3-phosphocholine 13709 1375 7467 11694 4663 14725 16226 11775 9091 11244 20027 32467 15221 3027 6637 7578 3598 6471 31315 SPERMIDINE (M+H)+ Spermidine 139741 126480 415129 40477 53475 83981 481966 46668 49633 22369 95693 333693 52763 49673 48809 243930 93623 104047 36965 32028 43590 50369 41568 747940 30343 31422 17677 66769 29874 41798 145181 SPERMIDINE (M+NA)+ Spermidine 1333 SPERMINE (M+H)+ Spermine 14940 9859 47650 11790 5029 5908 55192 18702 14480 5240 11730 126136 18168 8443 3995 28662 10675 33781 7555 5356 5985 8432 9440 170967 12035 7649 3694 17793 3215 2529 19061 SQUALENE (M+K)+ Squalene 71035 STACHYOSE (M+NA)+ Stachyose 10362 19790 1590 3046 2733 2300 8262 9108 2037 56516 1095 5225 1856 1348 2553 1598 35921 23362 1678 1095 2672 17809 6172 2277 1983 2095 21915 STEAROYLCARNITINE (*) (M+H)+ CAR 18:0 14682 13955 37281 46408 26458 7566 5407 16658 9237 11558 2847 14063 6838 4866 26308 59088 17091 34782 8428 25051 SUBERIC ACID (M+NA)+ Suberic acid 7145 4585 5306 SUCROSE (M+NA)+ Sucrose 285738 645114 59038 64145 102260 47929 37005 91377 77520 426720 32792 76854 34906 89531 112450 27413 31083 260117 187022 407721 85597 28398 117942 22334 58327 158636 59626 69708 33114 55567 440427 SULFADIMETHOXINE (M+H)+ Sulfadimethoxine 13135 3176 6246 1841 4873 3712 27270 13197 15479 13414 4532 4921 4880 4148 4560 6275 2496 17568 18594 9499 11935 6694 5891 5537 4295 11690 12556 11130 10945 10496 7060 5443 SULFADIMETHOXINE (M+NA)+ Sulfadimethoxine 5027 6380 TAURINE (M+NA)+ Taurine 6648 TAUROCHENODEOXYCHOLIC ACID (M+H)+ Taurochenodeoxycholic acid 22078 TAUROCHENODEOXYCHOLIC ACID (M+H)+[-H2O] Taurochenodeoxycholic acid 45858 8313 28737 26803 41912 59661 41633 25045 50664 16532 13381 87530 TAUROCHENODEOXYCHOLIC ACID (M+NA)+ Taurochenodeoxycholic acid 63340 39935 65037 17764 265256 56695 47153 126841 35593 51200 129364 98950 52296 165427 239997 206991 37824 39534 45826 154066 73514 9404 136461 250776 84486 51132 93063 54830 142399 59455 15351 346681 TAUROCHOLIC ACID (M+H)+[-H2O] Taurocholic acid 8119 8994 11344 20972 41873 8374 4714 6266 TAUROCHOLIC ACID (M+NA)+ Taurocholic acid 5245 4382 TAUROLITHOCHOLIC ACID (M+H)+ Taurolithocholic acid 9599 4985 15647 7267 24136 26577 15278 8702 TAUROLITHOCHOLIC ACID (M+H)+[-H2O] Taurolithocholic acid 32967 27812 7378 29002 7499 TAUROLITHOCHOLIC ACID (M+NA)+ Taurolithocholic acid 3486 16800 7302 TESTOSTERONE (M+NA)+ Testosterone 2530 TETRADECENOYLCARNITINE (*) M+ CAR 14:1 6159 THEOBROMINE (M+H)+ Theobromine 4279 THEOBROMINE (M+NA)+ Theobromine 4603 2816 3067 4143 THEOPHYLLINE (M+NA)+ Theophylline 2265 9164 THIAMIN MONOPHOSPHATE (M+H)+ Thiamine monophosphate 1230 THREONINE (M+H)+[-H2O] Threonine 19316 43408 35712 32548 45280 67031 44630 54479 9614 47369 47898 45387 51172 32064 14602 43492 52835 55458 49372 20800 46085 29810 45670 46997 55752 39035 52530 54322 THROMBOXANE B2 (M+NA)+ TXB2 113761 16457 59915 26960 16311 100236 THYMIDINE (M+H)+ Thymidine 4671 3452 2087 3491 4916 THYMIDINE (M+NA)+ Thymidine 12845 22168 13161 11720 10761 14534 12897 17535 26941 26800 17569 13630 18622 22422 8737 12326 3489 14722 31317 32724 7327 7070 14772 9618 10008 28038 15219 9546 17648 16401 16063 24005 TRANS-4-HYDROXYPROLINE (M+H)+ trans-4-Hydroxyproline 370175 77727 385358 82546 149968 374495 174063 203976 72950 310383 104656 214364 213990 255450 413611 141656 109486 146031 393383 95560 331520 TRANS-ACONITIC ACID (M+NA)+ trans-Aconitic acid 6864 20424 8215 10301 TRIMETHYLAMINE (M+H)+ Trimethylamine 7632 TRYPTOPHANAMIDE (M+H)+ Tryptophanamide 1714 1321 4296 2729 5645 7135 2283 TRYPTOPHANAMIDE (M+NA)+ Tryptophanamide 1982 4173 3139 3845 TRYPTOPHAN (M+H)+ Tryptophan 13600000 15100000 16800000 17600000 11400000 10800000 13700000 22100000 31500000 21700000 23300000 13300000 17700000 22000000 9216911 19200000 7837924 16100000 33100000 34300000 14600000 10300000 15700000 17100000 13400000 32800000 26200000 16200000 21000000 13200000 16300000 21000000 TRYPTOPHAN (M+NA)+ Tryptophan 301235 357205 416499 409154 274026 253001 296742 424838 519443 399963 420212 346838 411246 510694 233812 390746 207782 368208 440389 577745 329640 266403 379799 453470 302486 566836 460778 342556 412501 341815 368047 430442 TYROSINE (M+H)+ Tyrosine 7158746 7305757 7803889 13900000 5055114 9404112 8852365 9594292 12300000 7347849 12900000 8190165 7029457 11800000 4373824 6913799 4869407 6908365 9446078 10100000 7780757 4870878 544295 7220823 5132933 4126752 11400000 12300000 9371405 13100000 5992984 6258730 9037172 TYROSINE (M+NA)+ Tyrosine 99604 142467 164703 241394 113044 173827 53879 278928 465872 312582 415750 189781 235705 154866 52890 182576 71666 142498 127609 371312 107167 76274 7398 167017 101861 59678 454128 342958 131788 302068 90414 98717 128385 URACIL 5-CARBOXYLIC ACID (M+H)+ Uracil-5-carboxylic acid 3187 URACIL (M+H)+ Uracil 57047 9820 18219 11567 URIC ACID (M+H)+ Uric acid 66623 46498 49657 83934 76626 26568 98985 189585 71393 22442 358393 81598 134421 133462 140099 63169 50406 108798 URIDINE-5-MONOPHOSPHATE #2 (M+NA)+ UMP 3738 URIDINE-5-MONOPHOSPHATE (M+H)+ UMP 54906 11845 50683 29587 14145 49013 47893 36524 42413 66820 15984 47274 7284 56927 52714 URIDINE-5-MONOPHOSPHATE (M+NA)+ UMP 1303 3738 URIDINE (M+H)+ Uridine 31881 106887 18704 18040 24111 42579 13162 15869 20153 9462 33747 24737 14416 36055 36292 18768 16824 27534 33437 8105 37174 17348 38467 13400 26622 14298 13814 28206 34051 46782 URIDINE (M+NA)+ Uridine 21752 60882 29245 15854 26351 59116 16833 25639 33258 17468 23728 33974 36899 13953 23091 47619 13353 28339 51625 43385 13318 27317 38959 27062 36539 33615 41450 12615 19860 31708 49184 47882 UROCANIC ACID (M+H)+ Urocanic acid 155304 32096 55389 115028 192392 21346 29982 47916 VALINE (M+H)+ Valine 12194 VALINE (M+NA)+ Valine 183461 45837 94303 214411 182702 129589 70027 221371 246963 175238 180031 215111 180420 409332 76953 179735 195243 243723 230407 196922 164901 67065 297683 168429 117444 215343 174592 153863 274674 XANTHINE (M+H)+ Xanthine 793855 532225 616819 626738 947112 531981 489469 599888 638224 693824 298542 49995 695400 476613 556089 1110928 129370 356859 626777 706361 XANTHOSINE (M+H)+ Xanthosine 6246 20285 39554 2398 2753 2738 5267 4513 10143 10106 5601 11502 7635 1580 10046 3178 9685 6139 10703 12248 6524 33477 8417 7226 2273 4928 13301 5525 10935 XANTHOSINE (M+NA)+ Xanthosine 11329 7115 1008 5915 5860 XANTHURENIC ACID (M+H)+ Xanthurenic acid 102195 132231 14968 ZEATIN [ISTD] (M+H)+ trans-Zeatin 1064620 1028682 1088203 1090017 1054830 1073110 1041539 1082276 1097790 957896 976612 1043743 1095937 1067604 1077270 1021550 1093146 1019085 1204061 1122576 1087520 1126822 1178888 1120553 1057118 1088333 1082496 1015349 1087450 1079886 1084226 1089651 1041902