metabolite_name 10_brain_010 12_brain_012 14_brain_014 19_brain_019 30_brain_030 4_brain_004 5_brain_005 11_brain_011 15_brain_015 2_brain_002 20_brain_020 27_brain_027 28_brain_028 29_brain_029 3_brain_003 6_brain_006 8_brain_008 9_brain_009 1_brain_001 13_brain_013 16_brain_016 18_brain_018 21_brain_021 22_brain_022 23_brain_023 24_brain_024 25_brain_025 26_brain_026 7_brain_007 xylose 820 1334 1403 2100 3432 855 1172 1255 2056 786 1177 1235 7171 1613 1519 1225 940 735 1194 1131 1986 1117 1194 975 1118 739 1481 1113 1165 xylitol 128 1088 636 1609 1191 297 552 702 840 585 499 286 1133 665 513 563 577 643 651 661 870 711 492 620 634 643 617 1165 817 xanthine 3066 2254 1256 2136 1912 3811 3063 1516 3697 2432 2475 1718 1974 2115 1193 1311 3385 2933 3287 214 1499 1570 39 269 2530 2889 2688 2300 2270 valine 14439 17379 12911 17351 12087 15295 19349 11322 15787 13687 17189 9297 10607 15881 14501 15862 10030 17257 15403 14801 13851 19770 18172 16649 17032 26718 14258 11531 11454 uridine 7637 5384 6947 5840 8339 7267 3737 7781 7264 6346 4097 4404 4934 4013 3009 5453 8233 9164 4558 4790 4716 5911 4290 5838 7310 4726 6738 8379 6986 urea 141197 138168 257868 147213 191687 111282 130192 209496 148965 155079 190484 230434 341578 213663 201563 258912 144142 197660 114346 159707 156941 117613 130150 127757 196037 177336 170836 169573 147345 uracil 5124 2474 1380 3519 2264 3347 3074 1487 3807 3065 2466 3612 2921 1379 2830 2470 2155 3776 3280 2046 2427 1981 2407 3119 3553 4572 3890 1879 3849 UDP GlcNAc 390 574 666 606 745 289 407 609 511 474 561 389 539 444 409 779 516 559 300 378 557 556 471 447 446 357 651 735 558 tyrosine 17846 14288 12889 18799 19192 23829 16034 12929 13908 13582 21113 17184 13527 14292 12212 13780 12680 17050 14119 14561 13876 18537 24884 21188 18293 22654 19233 14007 12496 tryptophan 3810 3640 2073 3383 3107 6996 4575 2660 3643 2905 4784 4637 3317 2794 2687 2612 3392 2304 3833 2696 2530 3757 5676 758 3657 4938 4485 2601 2225 alpha-tocopherol 1136 1203 784 1214 1339 999 1225 855 1471 1392 1328 919 1069 860 1008 1128 1033 1288 883 765 767 964 758 884 644 775 811 686 833 threonine 17092 14185 16048 19285 16934 22870 14589 16214 18262 19419 20515 17697 19393 17095 14785 16122 11334 22918 11106 15146 12694 14729 11273 9895 19043 18077 15050 18260 15293 threonic acid 26537 44942 52048 43940 37957 10260 34965 47103 65337 45190 35096 19479 37917 30219 36941 41803 32205 73994 41735 35332 30917 56834 49741 53010 29629 28276 32015 35411 50151 taurine 163956 63341 162959 63622 160383 24173 134370 182809 101864 69545 32225 52557 60344 69902 145098 77211 154875 240512 101909 25583 53330 51280 46654 31517 192882 66446 116686 151775 160031 sulfuric acid 826 113 183 468 164 143 101 219 70 285 180 178 95 349 114 160 389 764 47 480 361 159 559 173 306 1291 204 438 192 succinic acid 258 831 1783 852 835 315 718 2237 332 2815 354 189 1488 1516 4671 2632 914 2036 690 856 2062 838 560 2729 407 417 446 679 1531 stearic acid 273608 242046 279246 346035 257049 386665 257783 278082 301138 297956 281797 235850 226996 267897 258811 288354 273087 363650 267830 247582 267627 296920 238691 296312 348583 278212 255464 250668 318442 sorbitol 2544 2340 1947 1987 2462 2595 2074 2600 611 1528 2482 796 2514 557 2373 2343 2042 816 2019 2272 2371 1860 1610 1184 1955 2664 2678 2619 2040 serine 95785 121453 138636 142178 138762 72875 63988 84542 84606 69417 86068 41779 64912 63157 57123 69114 86954 79746 73839 94124 78057 90265 80266 68879 87889 86372 108218 102143 93157 ribose 2661 2454 1117 1920 2259 2419 2787 1435 2824 1936 798 1386 2538 1908 1381 1213 1831 5467 2046 1648 1263 2524 2304 2647 2481 2103 3227 2464 1585 ribitol 896 889 830 1469 1164 1719 81 719 4238 523 567 402 542 4533 3039 3590 670 670 608 416 823 757 711 465 644 3239 695 452 3906 pyruvic acid 122 227 156 524 107 571 464 357 401 461 397 537 355 300 212 416 402 359 334 322 111 315 189 451 438 430 139 241 427 pyrophosphate 39594 45701 68326 52307 63662 45234 49926 63220 28625 54699 38676 63943 45898 52539 48749 63918 52816 35803 34279 49084 58427 38925 22798 33875 41295 38888 40282 42742 46266 putrescine 535 399 647 467 704 1229 385 449 591 426 434 568 486 459 512 551 492 575 262 293 355 328 266 346 499 461 393 483 429 proline 17062 18412 8659 15781 10891 15190 30708 11041 16160 16506 22436 20453 18069 18692 15451 16012 12534 9427 21336 13225 12120 20316 24439 14352 20773 26964 13322 12423 9801 p-hydroxylphenyllactic acid 82 87 85 125 142 49 117 50 85 77 96 152 41 102 59 60 75 41 76 83 74 72 231 137 84 85 69 136 107 phosphogluconic acid 1403 2460 348 2285 2578 4513 1704 1417 2046 1401 2074 1613 1618 1869 1994 2847 1789 1751 1325 2149 1893 2094 1504 1525 2230 1695 966 2059 1829 phosphoethanolamine 4098 17928 21635 15936 20264 14443 11179 15130 38242 14055 10964 7998 27654 20038 15393 31080 14675 6385 15730 22183 20394 18358 7133 25558 11749 13644 5621 8745 16671 phosphate 206726 249645 221386 263243 201434 224310 251362 194294 199371 264248 231364 252534 259847 144876 210590 194733 214688 266362 243994 215576 209910 168925 210981 230584 197732 202890 234338 211483 218704 phenylalanine 15021 11403 8336 10950 10531 17104 11985 8352 13441 10814 15864 10442 10276 10294 8361 7570 10866 10212 11048 9173 7551 13009 17863 12727 11641 12397 14400 10939 8366 pentadecanoic acid 1317 955 697 1228 1021 1184 760 946 905 1303 960 938 5760 893 936 819 753 1308 1190 800 1030 1357 1178 1057 1191 842 1008 631 1477 pelargonic acid 13398 11884 15377 17267 15935 24818 15797 17975 14378 14059 12248 13971 11208 17770 16941 21380 6034 27799 13163 18143 13249 10711 8622 18395 20368 18626 18763 17339 18676 parabanic acid NIST 641 560 1265 541 1136 1229 565 1219 1148 246 492 670 491 1039 1074 1110 1070 1735 542 479 619 849 451 1263 1480 656 1014 770 1227 pantothenic acid 1169 753 1095 589 1282 805 529 1117 1196 1174 665 2416 1848 726 986 1334 713 290 778 943 194 890 666 568 723 646 691 506 161 palmitoleic acid 531 151 185 194 131 216 243 166 246 486 302 87 232 109 240 175 450 265 367 301 150 1677 169 162 241 229 109 1311 325 palmitic acid 37685 31383 30632 48167 27340 42312 35248 30005 34152 38358 34985 31118 29237 31999 29711 31596 31080 46622 36919 26782 27785 41453 31777 35148 38407 33182 30320 30685 34598 oxoproline 728231 649785 740834 666675 779370 492922 595254 800796 762488 678458 579092 665716 735664 810754 783325 864670 815090 675663 588417 812669 795362 722791 967699 886073 689683 708813 670035 744616 700101 oxamic acid 1023 958 3920 647 3304 808 630 3245 3212 474 497 348 772 1553 1564 2981 2028 3922 652 1324 1196 2725 372 3403 2438 960 1835 1738 3863 oxalic acid 1633 1110 1650 1270 1915 1156 1432 1846 1944 1332 1114 1133 858 408 1589 1167 1672 1667 977 1260 815 939 1271 1144 1641 770 1566 1190 1747 ornithine 5484 5332 10485 8567 9203 8836 11023 9455 6096 6662 10936 7423 6898 10280 10139 10068 8651 6312 7976 11441 11669 7603 8744 13270 10270 5696 10643 10574 10815 oleic acid 6183 2604 1523 4916 2075 5400 5035 1992 2961 5109 5671 1479 1831 2610 2235 2017 4422 3456 4457 2382 1565 9588 3577 2935 3877 4347 4272 2608 3280 nicotinamide 17001 14636 13527 14438 14006 12616 14217 12465 14588 10271 13318 14661 14902 11790 8524 11187 15658 9378 14459 12797 11264 15075 15989 16450 16108 14317 18050 15146 14954 N-acetylglutamate 385 463 387 664 557 278 331 330 371 386 347 341 310 311 374 297 321 249 448 386 540 435 387 247 426 276 382 168 387 N-acetyl-D-galactosamine 170 220 168 326 152 243 242 168 205 276 271 169 186 167 210 154 167 407 126 166 180 255 284 276 221 222 344 325 292 N-acetylaspartate 465484 463409 502812 516517 406898 367675 414700 431256 400699 458297 348884 339759 426821 547253 518305 450754 470316 436181 539963 460764 562032 473411 498193 589146 404177 430442 495963 531920 543687 myristic acid 1113 759 784 163 703 1004 761 810 866 884 865 932 759 970 755 909 899 1195 777 918 809 921 800 742 876 963 781 591 980 myo-inositol 614365 617551 625490 577047 669701 644987 610184 679109 624410 637232 694170 838546 782991 542944 525810 683390 575208 537787 505382 597604 550350 514709 408339 341281 661036 605863 628269 608874 533564 methionine sulfoxide 1825 2241 2648 3020 3453 1970 2056 1997 3578 2296 2258 832 1858 2279 1664 2174 1731 4676 1798 1695 1543 3095 1911 3573 2227 2286 2554 2420 1995 methionine 6352 2335 1845 2834 2591 8559 6698 3172 4182 3374 7967 6409 5287 8056 4639 1932 3554 223 5406 4006 3504 4946 3703 375 7392 5329 4624 4633 1680 methanolphosphate 6262 3762 4570 2224 5939 3151 3672 5633 3081 3239 2605 2754 3988 2677 3877 3471 4707 6294 3008 2349 2662 2199 1701 2989 4756 2477 4329 7708 5507 mannitol 492 434 475 10129 889 429 314 273 319 56 457 243 865 375 269 352 294 387 377 535 493 1984 235 105 235 314 212 224 394 maltose 301 982 559 1329 859 2204 297 1333 429 2680 1993 662 627 387 273 268 440 16873 260 306 178 793 305 1511 571 305 873 340 359 malic acid 17108 18355 16461 28123 17170 24314 23099 14499 19060 16546 18124 15880 15358 16759 14269 14740 15165 21578 14901 16058 12133 13954 20746 19728 23769 21680 27056 21623 20942 maleimide 724 847 457 1424 404 577 931 1316 624 1103 1561 1356 2227 1105 633 817 537 613 5128 1083 5818 713 1414 1468 1007 1055 892 2009 955 lyxitol 3108 4801 3904 6593 5134 830 489 3891 4480 3299 2897 2033 5063 4533 3039 3347 2945 3167 2799 3984 4584 788 3380 2849 3616 3387 3512 4626 3647 lysine 8047 3778 6217 7356 7334 16912 5866 6968 9271 6182 6882 4656 4116 7803 5407 7476 7869 10706 4051 6612 6700 7849 3041 3623 10959 15513 11421 9303 5658 linoleic acid 744 276 145 334 116 331 335 551 214 366 334 225 241 225 303 235 806 1440 296 818 113 6892 325 435 346 327 308 193 414 leucine 22318 22067 16616 23523 18465 36204 31721 15095 29521 18212 29148 16166 15847 25773 21999 23768 18761 19090 27366 20427 18636 32757 21869 20334 22484 22649 21600 20239 15095 lactic acid 381254 551287 451968 553192 461686 381850 310874 398744 369105 380846 395589 285418 374460 373172 331703 391227 368883 462710 332456 401601 375869 312382 323556 315534 360923 414529 371381 410380 382320 lactamide 688 502 622 946 1018 793 560 788 293 803 637 578 570 541 670 851 682 402 123 752 200 580 682 631 639 838 724 689 487 isothreonic acid 981 1342 1158 1645 1389 760 834 830 914 954 858 736 769 919 814 875 934 966 959 793 1004 854 1110 1020 869 923 1006 1007 981 isoleucine 16924 13560 9956 14342 10841 15198 12713 9814 12337 11623 15192 7378 8279 9828 8771 10048 8105 15183 11915 10210 8701 13789 13358 9351 14364 17495 14662 12561 11148 isocitric acid 828 769 647 644 462 306 487 637 423 435 532 474 306 710 572 601 907 384 520 679 463 982 408 184 451 488 228 604 367 inositol-4-monophosphate 1151 1490 868 1323 165 2916 582 37 552 588 1040 412 997 1169 1263 719 1108 1272 664 1202 1109 1308 680 717 1031 787 1290 319 643 inosine-5'-monophosphate 468 2534 3772 959 4882 254 1255 11531 1738 847 1365 6208 5121 5359 1988 4319 2134 24626 1109 4578 2094 3591 2147 451 1947 1713 1952 1154 2171 inosine 52622 22115 13833 25609 26069 106628 44329 24087 81835 47322 73891 48094 46989 32651 30825 24813 46653 70283 25649 28350 15712 45779 29325 25866 58816 56756 54195 33207 24325 hypoxanthine 37760 17892 9785 23387 17317 52990 30895 16336 47191 22349 47714 35165 27626 24261 19047 16745 29627 36295 22426 20844 12236 30431 20892 24264 39534 40627 36031 22841 20727 hydroxylamine 4056 4849 7760 6174 7864 6958 4567 8431 6871 5948 561 6028 4795 3913 5850 6843 6637 18046 5095 5146 4573 2984 4018 10437 9775 6534 7460 5486 6125 hexose-6-phosphate 36 1193 1194 1420 5941 2364 294 180 310 45 837 430 93 130 31 232 193 214 110 326 76 42 1491 157 620 309 1063 679 189 hexitol 15196 9281 13203 10119 21030 18946 9681 18517 22839 14092 14761 23822 18704 13057 12210 12652 13283 11686 6193 11825 10462 11497 2889 3409 9185 7487 8053 7854 9409 heptadecanoic acid 2172 1410 1830 2135 1879 3315 966 1590 2084 1302 1013 1863 1550 1806 1459 1847 1924 2726 2036 1596 1917 1853 2115 2569 2539 1695 1921 1420 1915 guanosine 3130 1219 642 1803 1487 3896 1843 697 2799 3610 2296 1307 1985 979 1076 840 4471 2043 1174 529 777 2315 1107 23 1973 1236 1223 1229 2298 glycolic acid 935 1230 889 1257 1227 1035 968 738 1482 1090 895 302 883 911 775 1002 1035 2733 1064 843 943 828 1018 1035 1322 1313 969 1280 1208 glycine 53751 68630 46600 31974 54800 179908 95429 57293 57345 60040 115657 197375 69515 61640 57665 55914 58395 48820 102875 59288 44743 63246 73841 53636 87184 84855 69868 48414 44532 glycerol-alpha-phosphate 29206 28239 32788 23544 39250 24169 18504 36336 23873 30266 24579 19042 32274 19637 18412 23071 18675 22455 14808 23764 21289 22087 9725 19948 19441 16546 23457 29917 23218 glycerol 107902 93159 59159 118383 42985 101722 112006 59221 82533 95895 104246 53175 72477 56080 82756 77243 75870 101893 99399 78672 64765 90619 88778 93006 95721 108560 105220 81744 100444 glyceric acid 750 941 859 788 361 642 631 515 1454 608 454 453 780 417 533 866 416 2823 613 585 533 845 791 1124 594 612 727 572 1125 glutamine 44984 68243 62941 45112 75321 52746 52098 61650 87458 46035 61389 83119 99848 58184 74791 99133 61488 25277 69500 56204 68233 74048 108104 139724 55074 38563 40992 44203 64262 glutamic acid 455261 596238 575290 422275 484800 396841 497809 517725 559572 484037 437434 395926 547690 534655 539683 558047 417064 341715 560881 634510 658571 625683 603417 751049 486459 466959 538389 617317 627249 glucose-6-phosphate 33 2022 5164 4419 18189 6708 754 47 754 56 2566 1229 51 9 40 34 52 79 17 256 35 36 3843 792 1566 614 3707 1369 32 glucose-1-phosphate 1056 2018 7051 1471 5032 624 1059 1043 771 1275 1033 1120 1523 927 997 820 825 667 1048 960 1167 995 1033 1115 834 820 842 957 1113 glucose 75 436 475 865 1010 1138 69 122 136 259 362 199 122 64 60 158 84 2488 77 53 40 70 280 329 113 101 375 119 131 galactose 135 2373 2960 5767 8335 9328 335 510 935 1218 2274 1016 811 285 292 1038 359 18356 291 341 244 268 1724 2431 668 335 2565 856 878 fumaric acid 13502 11087 8056 15431 8093 11844 14054 10094 8599 10321 11492 12725 8699 12103 9847 8361 9128 12369 10284 10967 9349 8490 17754 10775 14639 14013 15179 14365 11204 fucose 112 71 74 72 109 156 131 95 96 114 114 180 124 164 130 100 98 168 107 131 112 115 187 153 88 103 153 123 229 fructose-6-phosphate 214 1498 2123 2415 7181 2695 460 140 438 313 1190 649 204 214 150 190 201 281 233 271 246 210 1733 539 845 528 1662 881 149 fructose-1,6-bisphosphate 76 566 613 728 1471 1358 210 90 76 136 765 876 124 141 265 116 91 119 98 166 95 72 549 57 349 309 487 171 112 fructose 223 544 253 501 335 537 197 221 269 227 269 299 242 109 114 386 115 542 252 139 273 142 150 253 79 182 622 372 197 ethanolamine 43920 20971 26644 28491 27859 40103 22576 27245 40929 19665 28200 20446 23085 21838 20498 27883 42405 22698 24446 39601 33703 46483 23417 19052 38491 42361 33962 34760 28460 erythronic acid lactone 1221 2654 3376 2573 3120 605 1769 2637 3137 2326 1541 682 1480 1947 1296 2423 1607 3162 1818 1455 1588 2382 2140 3666 386 1070 1463 1701 3129 erythronic acid 275 591 875 398 697 124 336 145 567 419 266 137 358 476 435 409 219 733 155 370 211 480 486 795 240 269 444 325 691 erythritol 811 849 1180 1609 1014 606 658 805 706 786 637 644 703 829 635 703 243 486 777 844 254 592 513 753 683 454 803 773 879 dihydrocholesterol 4783 3435 2175 2773 3818 5208 3403 3232 2856 4763 3956 6743 2370 4018 3839 3188 3749 2989 2124 2443 1939 3177 1613 1956 2209 2408 1572 1545 3294 dehydroascorbic acid 45562 25316 33521 20009 35427 17818 25880 36922 11717 18629 18805 34953 35464 45274 33378 33680 41550 2389 29009 37990 45618 22910 10886 1156 32171 29916 26411 39980 26034 cysteine 15862 8889 4635 11537 8629 14055 12765 6300 8634 10633 19005 17414 6187 14146 8525 9186 15486 622 12362 9870 8936 11686 13362 1415 10441 15460 12523 8868 3071 creatinine 708856 819401 756769 709983 764291 786794 826004 890473 722995 810763 887335 966873 740472 830447 915585 700155 798767 958646 764502 840123 761265 748287 740019 742479 704823 783274 777396 682684 773126 citric acid 55773 49663 41601 38522 38505 19387 29759 44866 26658 34257 33407 27830 18709 50905 43273 40011 77439 24787 39101 46313 47299 62091 28062 14566 30472 33434 26383 37653 22682 cis-gondoic acid 1631 738 512 2726 1089 4458 1813 654 956 1698 2314 1082 831 955 744 743 1171 1315 1200 675 495 1471 1244 1035 1915 2244 2134 773 1135 capric acid 514 249 417 641 591 765 496 312 256 615 564 459 413 580 847 822 472 932 389 644 431 132 325 756 854 562 704 372 497 butyrolactam NIST 24355 17994 13117 15943 23422 20513 22735 14476 20234 20916 23538 24845 22808 19293 20288 16461 21611 9277 19114 15254 13836 17332 15575 13284 20007 20656 16303 16464 15477 bisphosphoglycerol NIST 27 343 550 228 542 575 552 531 356 391 352 387 730 358 281 414 310 697 428 272 258 322 36 554 422 63 361 341 649 beta-glycerolphosphate 263 642 833 340 432 441 692 746 638 404 510 442 856 566 736 830 582 649 523 413 510 742 218 696 543 315 581 465 793 beta-alanine 2488 1018 1134 1848 1398 1962 1962 1403 1936 2048 1806 1827 1922 2066 1503 1587 2882 1847 2411 1495 1155 1348 1469 1569 2339 2343 1766 1493 1701 benzoic acid 1175 1459 1090 1995 1483 2243 1348 1669 1739 1627 925 1850 1418 2500 1900 2736 1887 2477 1624 2073 1632 1146 1029 1711 2303 2212 2436 1724 2456 aspartic acid 277930 219942 260224 259097 233983 541070 303683 191681 280906 294899 398417 327873 268897 313062 268912 245806 288701 180801 396220 260783 282748 220753 333481 327673 309639 344792 340678 297030 263255 asparagine 5440 5487 1495 3755 3306 2966 4332 2016 5126 3617 4969 3814 4868 4077 2883 3132 2269 102803 4135 3645 4694 6649 7374 3502 2802 3916 3027 4815 1701 ascorbic acid 1105 579 380 783 4171 356 676 582 380 436 786 382 2338 5827 521 1108 186 290 579 286 474 1050 350 261 231 1807 749 1827 968 arachidonic acid 49715 45158 39971 42132 44546 40809 42166 44309 49913 43456 45162 21667 38075 40763 43517 48265 42156 34549 40303 45655 41987 56253 39541 49977 49467 44339 47321 46293 41671 arachidic acid 2095 1595 2069 2654 1706 4462 2221 1938 2115 2536 2442 1722 1372 1417 1794 1958 1783 3130 2407 994 1815 1642 1491 1352 3219 2756 2140 1578 2627 arabitol 3455 4619 4525 6349 5331 1719 652 3891 4238 3357 2296 148 4856 4533 3039 3590 3420 3167 3187 3805 4267 1586 3183 2785 3616 3239 3726 4932 3906 aminomalonate 3717 1467 2631 2893 2655 16433 2894 2557 6174 2150 2068 4086 1828 3584 2035 3525 5503 2321 2691 4587 2459 4965 2727 3437 6724 4971 6589 4629 2129 alpha-aminoadipic acid 404 1427 1225 775 1316 628 733 1113 1454 1341 972 891 1507 1450 898 1017 844 704 322 1290 1129 890 388 496 1160 1101 894 2350 867 alanine 110561 194842 132344 199511 133871 93131 181325 116576 137347 119946 140243 86314 111396 167759 140698 145911 87792 141508 138943 163027 152379 193515 144877 133170 116947 187970 90484 92330 109152 adenosine-5-monophosphate 742 5297 7586 2219 4457 308 3453 9228 961 1592 1151 6118 4959 5505 8156 10768 1616 1717 8745 6871 9858 2373 4481 4745 2748 2306 2935 4542 3323 adenosine 81197 96145 64490 96121 63175 4949 80979 40090 23156 115280 28570 9995 42657 52887 32601 46158 104620 26012 107229 21876 67138 62959 45628 8900 34067 43382 51135 84303 96487 adenine 3295 2948 2371 3118 2421 3428 3394 2493 2882 2966 2464 2449 2095 2086 2072 2166 2618 2299 3105 1758 772 3046 2905 1901 2374 2888 2753 2469 2900 aconitic acid 336 172 209 470 240 135 263 420 178 419 359 340 179 496 371 232 285 99 308 431 372 312 509 212 140 307 265 309 140 acetophenone NIST 3621 2608 2913 4374 2183 2837 2029 3218 2616 4021 3793 4931 3951 3853 3915 3421 3027 3856 4050 3281 3937 3174 3436 3419 2869 4161 2380 2799 2571 6-deoxyglucose 1651 1939 2115 3088 2513 789 1260 1739 1849 1719 1286 837 2180 1984 1446 1779 1793 1382 1629 1718 1994 1799 1611 1490 1536 1269 1518 1901 1833 4-aminobutyric acid 163452 89583 52058 111114 114459 69185 154688 74949 123462 137812 143944 129010 141141 103476 86064 81462 131012 54244 134231 89062 81930 112051 131758 66966 119402 139949 106943 101123 73919 3-phosphoglycerate 124 218 263 376 280 96 169 83 160 337 289 77 108 83 84 109 190 665 101 118 89 253 178 149 77 262 110 146 112 3-hydroxybutyric acid 1334 1141 850 1431 755 693 1518 1124 1155 1495 1043 1860 1146 595 1554 775 907 1600 2094 828 882 838 1493 1586 1303 1058 1295 1589 788 2-monopalmitin 2571 4001 5426 3609 6410 5682 2785 3309 3087 3395 3196 6125 3502 3304 2534 4013 3773 2760 1647 2933 3174 3686 1943 2130 3693 1892 1696 2430 3005 2-monoolein 3364 776 1306 2966 3828 28722 3586 2362 1649 4948 4055 3595 3658 1454 3785 3723 5662 1843 1470 2458 1320 20582 617 826 5322 2245 818 644 3844 2-ketobutyric acid 3542 5062 1031 5808 1353 1908 4086 1198 2129 4152 4157 2872 3728 3048 2563 2198 1692 441 3743 2869 3795 3088 3244 1700 1080 4499 1908 3843 1013 2-hydroxyglutaric acid 2958 1676 2762 5329 2935 4223 2785 2271 1959 3621 2932 1963 1955 3311 3091 2277 3325 3002 3386 2819 2922 2158 3832 4117 1857 3962 5015 3474 2955 1-monostearin 2695 2375 366 1339 534 1124 810 380 424 354 529 1475 1535 910 751 806 2750 321 319 480 577 3671 718 313 270 573 360 525 1568 1-monopalmitin 1659 842 1143 799 1608 2364 1830 1290 960 1257 994 741 860 847 1688 1148 1493 2050 1213 1188 632 2127 1048 564 863 1766 1537 786 650 1-monoolein 913 619 762 1581 1263 17770 2159 1516 953 4102 2864 2999 1507 973 3728 2402 4813 2976 1270 1195 900 18689 610 608 471 1393 1294 370 2599 1-methylinosine NIST 286 210 46 383 133 461 317 74 514 139 668 327 328 257 221 97 202 133 215 288 166 382 238 165 119 262 229 215 146 1-methylgalactose NIST 604 583 545 570 545 586 492 581 502 378 297 223 535 420 624 523 449 463 515 498 537 656 529 355 464 570 608 656 531 1,5-anhydroglucitol 3025 3409 2905 3418 2893 2896 2834 2270 2355 389 2322 2887 1925 2660 2039 2254 1602 1668 1113 2136 3296 1182 886 1568 2237 1857 688 2558 3081 2,5-dihydroxypyrazine NIST 31837 44552 15873 44015 16591 13781 29259 15101 14924 40045 32570 24099 30489 29748 28670 21753 17587 5748 34914 35854 36810 30393 45733 8445 13948 28157 19890 27993 12496 metabolite_name retention index quant mz KEGG PubChem xylose 543267 103 C00181 135191 xylitol 567437 217 C00379 6912 xanthine 701688 353 C00385 1188 valine 313502 144 C00183 6287 uridine 861508 217 C00299 6029 urea 329351 189 uracil 385735 241 C00106 1174 UDP GlcNAc 627437 226 C00043 445675 tyrosine 671252 218 C00082 6057 tryptophan 780482 202 C00078 6305 alpha-tocopherol 1067809 237 C00376 638015 threonine 409568 218 C00188 6288 threonic acid 497572 292 C01620 5460407 taurine 556690 326 C00245 1123 sulfuric acid 282411 227 C00059 1118 succinic acid 370608 247 C00042 1110 stearic acid 787622 117 C01530 5281 sorbitol 667922 217 C00794 5780 serine 395020 218 C00065 5951 ribose 553135 217 C00121 5779 ribitol 575497 217 C00474 827 pyruvic acid 211003 174 C00022 1060 pyrophosphate 327517 110 C00013 1023 putrescine 588119 174 C00138 1049 proline 364716 142 C00148 145742 p-hydroxylphenyllactic acid 654036 308 C03672 9378 phosphogluconic acid 847013 299 C00345 91493 phosphoethanolamine 604335 299 C00346 1015 phosphate 345365 314 C00009 1004 phenylalanine 537804 218 C00079 6140 pentadecanoic acid 674647 117 C16537 13849 pelargonic acid 399229 117 C01601 8158 parabanic acid NIST 464991 100 C00802 67126 pantothenic acid 690887 291 C12276 6613 palmitoleic acid 704511 311 C08362 445638 palmitic acid 713809 313 C00249 985 oxoproline 485935 156 C01879 7405 oxamic acid 338255 190 C01444 974 oxalic acid 260513 190 C00209 971 ornithine 527113 142 C00077 6262 oleic acid 781527 339 C00712 445639 nicotinamide 471602 179 C00153 936 N-acetylglutamate 604748 216 C00624 70914 N-acetyl-D-galactosamine 723255 202 N-acetylaspartate 550762 274 C01042 65065 myristic acid 634414 285 C06424 11005 myo-inositol 730022 305 C00137 892 methionine sulfoxide 637588 128 C02989 158980 methionine 483560 176 C00073 6137 methanolphosphate 289520 241 13130 mannitol 663215 319 C00392 6251 maltose 946601 204 C00208 439186 malic acid 463180 233 C00711 525 maleimide 245118 154 C07272 10935 lyxitol 573587 217 C00532 439255 lysine 663483 156 C00047 5962 linoleic acid 777414 150 C01595 5280450 leucine 346357 158 C00123 6106 lactic acid 217657 191 C01432 612 lactamide 265698 232 94220 isothreonic acid 489385 292 C00639 151152 isoleucine 359251 158 C00407 6306 isocitric acid 617338 245 C00451 5318532 inositol-4-monophosphate 846510 315 C03546 440043 inosine-5'-monophosphate 1018687 169 C00130 8582 inosine 897184 230 C00294 6021 hypoxanthine 619128 265 C00262 790 hydroxylamine 255241 146 C00192 787 hexose-6-phosphate 806282 387 C02965 208 hexitol 704741 217 C00392 453 heptadecanoic acid 751309 117 10465 guanosine 954962 324 C00387 6802 glycolic acid 227636 177 C00160 757 glycine 368707 248 C00037 750 glycerol-alpha-phosphate 590747 357 C03189 754 glycerol 344466 205 C00116 753 glyceric acid 377495 189 C00258 439194 glutamine 600315 156 C00064 5961 glutamic acid 527086 246 C00025 33032 glucose-6-phosphate 818275 387 C00092 5958 glucose-1-phosphate 594647 217 C00103 65533 glucose 657941 319 C00221 64689 galactose 648756 319 C00984 439357 fumaric acid 390775 245 C00122 444972 fucose 578299 160 C02095 439650 fructose-6-phosphate 804279 315 C05345 440641 fructose-1,6-bisphosphate 936139 315 fructose 639442 307 C02336 439709 ethanolamine 344654 174 C00189 700 erythronic acid lactone 407495 247 C02341 5325915 erythronic acid 512029 217 2781043 erythritol 471922 217 C00503 222285 dihydrocholesterol 1082070 215 C12978 66066 dehydroascorbic acid 633423 173 C05422 440667 cysteine 500158 220 C00097 5862 creatinine 502599 115 C00791 588 citric acid 617342 273 C00158 311 cis-gondoic acid 847372 117 C16526 5282768 capric acid 451790 229 C01571 2969 butyrolactam NIST 277199 142 12025 bisphosphoglycerol NIST 764660 299 102018 beta-glycerolphosphate 574470 243 C02979 2526 beta-alanine 435564 248 C00099 239 benzoic acid 339214 179 C00180 243 aspartic acid 433075 160 C00049 5960 asparagine 553078 188 C00152 6267 ascorbic acid 672898 332 C00072 54670067 arachidonic acid 834339 91 C00219 444899 arachidic acid 856421 117 C06425 10467 arabitol 570685 217 C01904 94154 aminomalonate 455754 218 C00872 100714 alpha-aminoadipic acid 571057 260 C00956 92136 alanine 244189 116 C00041 5950 adenosine-5-monophosphate 1038688 169 C00020 6083 adenosine 918039 236 C00212 60961 adenine 646534 264 C00147 190 aconitic acid 586815 229 C00417 643757 acetophenone NIST 238615 105 C07113 7410 6-deoxyglucose 573663 117 C08352 441480 4-aminobutyric acid 488730 304 C00334 119 3-phosphoglycerate 610734 227 C00597 724 3-hydroxybutyric acid 278829 191 C01089 92135 2-monopalmitin 890356 129 123409 2-monoolein 941794 129 5319879 2-ketobutyric acid 225358 89 C00109 58 2-hydroxyglutaric acid 506306 247 C02630 43 1-monostearin 959214 203 D01947 24699 1-monopalmitin 901749 129 C01885 14900 1-monoolein 952623 129 5283468 1-methylinosine NIST 1026110 259 65095 1-methylgalactose NIST 664807 204 2108 1,5-anhydroglucitol 633969 217 C07326 64960 2,5-dihydroxypyrazine NIST 397526 241 23368901