Metabolite_name RefMet_name 160720cOEsa09_1 160720cOEsa10_1 160720cOEsa11_1 160720cOEsa12_1 160720cOEsa13_1 160720cOEsa14_1 160720cOEsa15_1 160720cOEsa16_1 160720cOEsa17_1 160720cOEsa18_1 160720cOEsa19_1 160718cOEsa27_1 160719cOEsa32_1 160718cOEsa17_1 160720cOEsa02_1 160718cOEsa12_1 160718cOEsa11_1 160719cOEsa33_1 160719cOEsa31_1 160719cOEsa46_1 160719cOEsa08_1 160719cOEsa26_1 160719cOEsa48_1 160719cOEsa22_1 160719cOEsa38_1 160719cOEsa28_1 160719cOEsa45_1 160719cOEsa21_1 160718cOEsa30_1 160718cOEsa48_1 160718cOEsa08_1 160718cOEsa43_1 160720cOEsa08_1 160720cOEsa03_1 160718cOEsa49_1 160719cOEsa01_1 160719cOEsa34_1 160719cOEsa39_1 160719cOEsa40_1 160719cOEsa18_1 160718cOEsa47_1 160719cOEsa41_1 160718cOEsa36_1 160719cOEsa05_1 160719cOEsa25_1 160720cOEsa06_1 160718cOEsa32_1 160720cOEsa01_1 160719cOEsa49_1 160718cOEsa16_1 160718cOEsa23_1 160718cOEsa37_1 160718cOEsa42_1 160719cOEsa23_1 Factors - Group:NA | Timepoint:NA | Gender:NA | Age at start of study (years):- Group:NA | Timepoint:NA | Gender:NA | Age at start of study (years):- Group:NA | Timepoint:NA | Gender:NA | Age at start of study (years):- Group:NA | Timepoint:NA | Gender:NA | Age at start of study (years):- Group:NA | Timepoint:NA | Gender:NA | Age at start of study (years):- Group:NA | Timepoint:NA | Gender:NA | Age at start of study (years):- Group:NA | Timepoint:NA | Gender:NA | Age at start of study (years):- Group:NA | Timepoint:NA | Gender:NA | Age at start of study (years):- Group:NA | Timepoint:NA | Gender:NA | Age at start of study (years):- Group:NA | Timepoint:NA | Gender:NA | Age at start of study (years):- Group:NA | Timepoint:NA | Gender:NA | Age at start of study (years):- Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study (years):10 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study (years):10 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study (years):5 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study (years):5 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study (years):7 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study (years):7 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study (years):7 Group:Placebo | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study (years):9 Group:Placebo | Timepoint:Completion of treatment (days 26-28) | Gender:Female spayed | Age at start of study (years):5 Group:Placebo | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study (years):7 Group:Placebo | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study (years):7 Group:Placebo | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study (years):9 Group:Placebo | Timepoint:Recovery (days 68-70) | Gender:Female spayed | Age at start of study (years):10 Group:Placebo | Timepoint:Recovery (days 68-70) | Gender:Female spayed | Age at start of study (years):10 Group:Placebo | Timepoint:Recovery (days 68-70) | Gender:Female spayed | Age at start of study (years):5 Group:Placebo | Timepoint:Recovery (days 68-70) | Gender:Female spayed | Age at start of study (years):5 Group:Placebo | Timepoint:Recovery (days 68-70) | Gender:Female spayed | Age at start of study (years):7 Group:Placebo | Timepoint:Recovery (days 68-70) | Gender:Male castrated | Age at start of study (years):7 Group:Placebo | Timepoint:Recovery (days 68-70) | Gender:Male castrated | Age at start of study (years):7 Group:Placebo | Timepoint:Recovery (days 68-70) | Gender:Male castrated | Age at start of study (years):9 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study (years):10 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Female spayed | Age at start of study (years):5 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study (years):7 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study (years):9 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study (years):9 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study (years):9 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study (years):9 Group:Synbiotic | Timepoint:Baseline (days 5-7) | Gender:Male castrated | Age at start of study (years):9 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Female spayed | Age at start of study (years):10 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Female spayed | Age at start of study (years):5 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study (years):7 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study (years):9 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study (years):9 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study (years):9 Group:Synbiotic | Timepoint:Completion of treatment (days 26-28) | Gender:Male castrated | Age at start of study (years):9 Group:Synbiotic | Timepoint:Recovery (days 68-70) | Gender:Female spayed | Age at start of study (years):10 Group:Synbiotic | Timepoint:Recovery (days 68-70) | Gender:Female spayed | Age at start of study (years):5 Group:Synbiotic | Timepoint:Recovery (days 68-70) | Gender:Male castrated | Age at start of study (years):7 Group:Synbiotic | Timepoint:Recovery (days 68-70) | Gender:Male castrated | Age at start of study (years):9 Group:Synbiotic | Timepoint:Recovery (days 68-70) | Gender:Male castrated | Age at start of study (years):9 Group:Synbiotic | Timepoint:Recovery (days 68-70) | Gender:Male castrated | Age at start of study (years):9 Group:Synbiotic | Timepoint:Recovery (days 68-70) | Gender:Male castrated | Age at start of study (years):9 Group:Synbiotic | Timepoint:Recovery (days 68-70) | Gender:Male castrated | Age at start of study (years):9 1_2-anhydro-myo-inositol NIST 1,2-Anhydro-myo-inositol 13168 14286 12839 12095 13309 12452 35440 9915 9382 9132 9447 9803 4125 10483 4855 12728 15394 11753 8202 11688 16314 11570 8732 3195 8348 2282 6037 639 12304 3472 5143 2100 8211 10045 3278 11787 1581 854 2311 449 15429 15203 7332 9957 7931 3499 2701 3152 2913 2578 2104 9427 9445 1750 1_5-anhydroglucitol 1,5-Anhydrosorbitol 7220 5536 12482 11295 11180 10671 15155 11421 11524 11933 6812 5251 5829 3682 8183 6455 7686 50668 33467 13979 17704 9416 60525 4809 30375 34247 20799 3075 22551 27553 3253 3654 5011 8214 9151 5282 3496 1703 3723 72489 16840 15112 99391 68651 116831 64076 4890 7097 12523 234278 300280 32470 5211 1900 1-hexadecanol Cetyl alcohol 1757 1770 1790 1574 1753 1419 608 1994 1852 2266 1740 351 1493 581 1257 809 1266 1529 1033 312 286 256 1714 751 391 323 376 352 274 329 359 2481 1030 1059 3891 13020 45417 1408 1327 35380 335 347 1430 253 4097 1648 470 519 290 633 691 655 475 2373 1-kestose 1-Kestose 18213 15085 15862 17535 15675 16102 122 15641 14607 16409 15477 21 127 69 295 283 1034 312 511 7010 59254 133 857 53 64 156 73 31 1120 248 114 92 56 257 132 221 28 12 63 1770 57830 153062 887 4516 361 238 48 937 268 155 62 64 514 48 1-methyladenosine 1-Methyladenosine 284 229 315 163 315 257 81 277 200 270 256 81 151 369 861 1055 1221 1241 110 686 364 225 245 64 66 504 50 60 525 533 62 66 141 759 66 76 77 19 19 536 744 318 190 97 51 99 68 633 365 64 193 115 17 43 1-monoolein MG 18:1(9Z)/0:0/0:0 87793 87048 71048 88148 60040 93760 13449 24459 60809 19041 73273 39321 77725 11021 12455 9279 6108 9012 16100 9154 24158 17143 10385 41947 34894 12481 51616 28333 3908 24210 5325 41997 4702 12551 21578 28761 42843 52677 89828 30017 10685 14013 12020 56357 40141 5357 29000 11031 15392 7095 5236 11814 32272 20927 1-monopalmitin MG 16:0/0:0/0:0 14553 13352 7946 11572 15169 14401 680 10942 15340 14257 14930 8488 14746 5060 330 4371 4273 3896 10308 3871 7369 4423 1863 5692 10679 6255 17886 5619 6386 8513 13836 20096 4288 1270 5903 7386 4800 2682 14034 7611 5082 6159 3804 3419 7013 881 14790 3604 6613 3692 6844 11556 7434 15809 1-monostearin MG 18:0/0:0/0:0 2688 2774 1888 481 1728 2684 204 2775 2755 2267 2232 1098 2193 1469 967 1698 2648 951 574 2186 2319 2352 952 140 1401 1776 2103 1821 896 1847 799 2623 1598 1251 299 1002 2455 2696 4246 1241 949 775 792 1425 1485 830 1356 1321 886 88 982 2285 1534 1729 2_3-dihydroxybutanoic acid NIST 2,3-Dihydroxybutanoic acid 230 263 231 220 228 287 182 301 245 285 240 348 781 513 1483 748 646 1558 222 75 59 88 306 71 58 135 157 205 311 99 1832 220 349 1606 129 82 394 52 83 214 8 180 226 45 46 50 166 901 884 122 363 324 111 129 2_4-diaminobutyric acid 2,4-Diaminobutyric acid 2012 2618 2309 2226 3120 2342 1260 3530 2667 2978 2555 4812 2065 2538 1965 2516 1860 1388 5136 290 441 167 333 6594 5219 724 5841 12630 266 812 1607 2748 4331 536 9508 7178 366 605 787 488 323 238 295 172 686 384 2252 635 917 4372 3631 2904 6901 3058 2_5-dihydroxypyrazine NIST 2,5-Dihydroxypyrazine 702 535 603 554 640 624 470 648 563 613 651 475 455 623 601 510 476 514 1018 1114 738 841 1386 360 590 441 734 423 686 642 1012 244 419 579 1405 584 197 823 373 784 539 897 1388 1938 1251 2752 573 728 794 1217 1691 877 771 117 2_8-dihydroxyquinoline Quinoline-2,8-diol 2023 2173 2235 2037 1952 1984 229 2243 1685 2242 1944 365 1309 1439 2440 2270 1280 919 731 3841 4492 1159 19458 390 883 750 725 264 1119 543 327 524 1314 846 267 482 1166 200 407 11307 2866 1173 4838 5243 4299 9112 417 572 524 238 350 643 564 349 2-deoxyerythritol 2-Deoxyerythritol 2688 2518 2597 2227 2543 2428 896 2033 2637 2684 2693 1407 88461 1573 123450 5228 3070 26084 1796 360 910 553 4833 2082 3119 1052 2017 1002 1659 1434 6618 2493 5341 12959 1659 816 3968 1296 963 2060 525 1270 4995 606 6456 2478 3431 3636 1857 1243 2984 3362 3629 2121 2^-deoxyguanosine Deoxyguanosine 2740 2576 2527 2256 2465 1917 119 2427 2621 2331 2403 1364 1041 10076 4974 4605 1424 6515 908 2679 3535 1278 1325 326 3847 430 3695 824 816 1060 619 1568 6950 5757 823 4175 720 965 5024 242 3501 1615 2841 1491 203 450 1080 119 1382 1340 1791 3259 1290 1228 2-deoxytetronic acid 3,4-Dihydroxybutyric acid 1495 1316 1223 1141 1346 1270 530 1426 1323 911 1239 1416 1438 2603 3186 2430 1731 1572 1737 976 501 198 1114 292 2592 2028 2412 901 2708 1517 3782 1011 1036 1530 202 939 615 200 912 1848 785 812 1512 427 1298 544 2838 2082 2525 1244 1436 3921 2737 401 2-hydroxybutanoic acid 2-Hydroxybutyric acid 23235 21662 20193 19117 23918 21074 29535 27327 26776 27529 23944 2388 21994 54254 4345 21093 25123 21672 3196 4259 18764 29274 71903 2317 49338 19473 41569 6951 21553 21813 41918 4008 19922 3950 1065 981 1374 1249 702 23417 16893 11450 16403 42590 7518 2007 6164 13098 14424 1712 13725 10072 18162 33500 2-hydroxyglutaric acid 2-Hydroxyglutaric acid 2954 3708 3700 3413 3419 3261 1683 4103 3731 4058 3299 3125 3131 1364 8655 8740 3144 5360 3193 10862 2931 1067 5645 501 545 4003 843 350 3748 2415 18220 2167 4048 3465 1188 1422 420 265 348 1220 16668 4090 11735 474 8421 13078 2370 8698 5350 831 2657 2215 999 199 2-hydroxyhexanoic acid 2-Hydroxyhexanoic acid 29536 31495 27934 27244 31841 29743 602 32473 30524 32910 29313 3679 447 37795 7187 29126 42483 1133 4728 26340 43624 22348 27850 1681 39972 50106 21130 3310 55925 35053 54689 4352 23685 2999 350 2674 369 1548 598 17602 31375 51851 18389 18289 37675 24704 24262 33247 51591 4616 7802 10004 6509 170 2-hydroxyvaleric acid 2-Hydroxyvaleric acid 8143 810 8764 8607 908 1031 3075 1224 1066 1047 1014 1466 12002 1243 10916 1647 846 12548 1034 151 4126 296 1320 893 1401 230 1218 1311 7535 460 1359 1551 1170 6989 3117 1244 9020 12702 1486 1051 244 4403 1067 4892 1407 901 11290 6992 925 1568 1002 9920 255 687 2-ketoisocaproic acid Ketoleucine 3209 3549 2003 2469 3171 2916 19135 3601 2629 3827 3209 1825 7091 2875 5649 5243 2734 3206 1509 1862 1851 2035 1216 14394 2443 2614 2962 2090 2243 2727 3191 3613 7672 2729 6741 4488 10036 5729 6854 2219 1768 2160 2095 1244 2814 2256 2257 2725 3003 5271 4404 3318 2750 13365 2-methylglyceric acid NIST 2,3-Dihydroxyisobutyric acid 2980 3055 3038 2648 2799 2801 25 598 1068 3484 3070 726 4363 1482 5129 1809 7927 8221 2523 16237 1792 361 6003 1185 501 13315 2621 3663 6375 13355 4295 1674 1376 6574 817 5344 641 642 875 2688 21961 979 910 754 686 816 6133 10024 3116 6476 2358 12864 1142 86 2-monoolein MG 0:0/18:1(9Z)/0:0 26356 27836 27695 24856 27892 24190 429 2498 9048 24322 23527 668 16348 3874 2608 5086 3571 2911 9667 6892 7962 5710 12809 7076 5469 2203 6674 2918 2223 3268 3221 5727 3572 5380 4222 21900 3810 9098 12340 15437 3896 6951 6959 3091 8119 4688 6912 2830 2066 2096 2414 4894 2052 596 2-monopalmitin MG 0:0/16:0/0:0 9759 11787 11040 10850 11113 12729 13415 10264 9404 11210 2335 4611 8095 2817 7316 7776 7878 1597 6094 2687 4397 2948 5543 2295 4067 1134 6124 1135 6912 4178 3461 8314 5080 3789 13901 9181 974 5521 5308 20293 6331 2843 21466 4902 12839 12630 7166 7414 1734 1720 5466 3726 7030 6481 3-(3-hydroxyphenyl)propionic acid 3-(3-Hydroxyphenyl)propanoic acid 43867 46531 44828 41481 43969 44468 226 46487 41669 45633 38877 149959 156058 96175 160927 66988 55264 140457 82749 92 377 110 153 118717 190172 333 15654 1844 631 335 188 166256 141543 146537 212599 83974 59873 55351 136581 1634 189 44 190 256 136 589 181388 374 386 1510 15326 235 170 5475 3_4-dihydroxybenzoic acid Protocatechuic acid 6659 7327 7135 6372 6866 6982 34 7311 6640 7535 6578 13471 3732 6113 21603 11266 12873 9590 10365 3135 2526 2069 4290 29955 33854 3048 25759 10137 2617 2631 4076 4812 14490 20760 6715 2483 2749 3711 3684 2291 3029 3033 3525 3277 2602 2092 27085 7362 3516 27329 11548 45751 48873 1085 3_4-dihydroxycinnamic acid Caffeic acid 5386 5498 5189 4906 4922 5135 887 5076 5019 5589 4583 2164 2070 7702 2995 10612 16855 2110 5609 1759 8884 1601 1346 925 4102 796 3473 903 53300 7414 2517 505 3837 3482 719 4434 209 540 428 22954 2745 2202 1905 1394 595 906 3455 18852 1929 2693 1705 3543 5504 96 3_4-dihydroxyhydrocinnamic acid NIST 3,4-Dihydroxyhydrocinnamic acid 40765 41581 40197 37935 39780 39412 8754 42949 37626 16173 38166 39566 764 23801 37174 31242 14570 11098 32218 26758 40449 11036 44143 1836 11702 33545 363292 197157 46751 52909 34545 14987 25660 1307 2639 27796 14805 1992 39007 49189 29642 24201 78347 17192 41844 38149 8299 123831 69950 585710 173599 419108 640134 1501 3_4-dihydroxyphenylacetic acid 3,4-Dihydroxybenzeneacetic acid 1028 1004 1122 991 1109 985 63 70 1068 574 993 2680 962 2012 2485 1137 1023 1513 1716 223 570 280 724 8269 9369 767 2748 1626 794 710 723 549 1435 3602 601 1482 314 321 1004 1140 501 760 383 2525 1090 828 20565 1015 180 5761 2796 1908 4936 1475 3-(4-hydroxyphenyl)propionic acid Desaminotyrosine 28543 30789 29617 28277 28632 6598 411 30481 28218 28866 27753 110451 58460 39206 48872 38407 24170 43324 39160 2309 6003 1907 10735 29834 48155 5641 26709 20627 8188 7707 16390 56409 88407 87127 143552 51364 34626 51929 87480 18082 3371 3240 12890 1442 13160 4981 33386 11516 8867 12354 22337 22447 33522 4827 3_6-anhydro-D-galactose 3,6-Anhydro-galactose 3715 3657 3754 3594 3573 3963 1533 4648 3732 5021 3808 4261 908 3236 2343 2577 3183 2886 6147 2903 2843 2632 4175 3302 3681 2880 3698 2195 4445 2895 3349 1809 2769 1759 1600 5002 787 766 1554 7336 2799 2740 5172 2345 6484 3266 4446 2228 2993 2778 2010 4457 5228 852 3-aminoisobutyric acid 3-Aminoisobutanoic acid 2409 2131 1839 2056 1884 2159 404 1611 2164 1895 2564 1921 3538 1725 2812 1079 1223 1408 832 89 2670 3878 2721 5607 6090 6449 4841 5099 5652 367 7288 6725 2732 4965 5934 5328 6138 2628 5132 974 107 3084 923 3548 395 537 5559 5168 2642 7447 3947 2766 6239 929 3-hydroxy-3-methylglutaric acid 3-Hydroxymethylglutaric acid 241 494 214 328 318 309 386 335 383 395 457 349 1391 1028 2208 2505 368 1489 272 129 74 80 177 420 462 269 804 417 417 219 1246 5028 632 1725 64 76 192 82 136 600 143 103 268 100 139 86 1988 631 354 78 546 2006 527 27 3-hydroxybutyric acid 3-Hydroxybutyric acid 5732 7109 4893 6267 7864 7697 188994 9128 8461 8814 7052 5831 785 3472 7765 10127 3361 6890 5093 11722 7722 479 2845 3063 26361 9367 9947 3568 1237 4163 5744 3520 12965 1798 2733 2935 1245 1357 4299 1058 10693 15584 10069 4562 11976 4529 20986 9136 10616 1243 3052 26890 8029 580 3-hydroxypalmitic acid 3R-Hydroxypalmitic acid 3819 3165 2301 2105 2524 2199 69 1796 2223 897 1763 6977 2533 564 2422 2652 2524 3814 5646 894 1324 619 1991 1402 4903 298 3563 2213 434 536 687 4809 3384 1621 14772 6140 4780 4740 3901 5266 1971 929 4694 1479 185202 5416 4645 605 1255 17590 6558 5655 4832 7506 3-hydroxyphenylacetic acid 3-Hydroxyphenylacetic acid 1465 1661 1537 1277 669 1411 226 1491 1561 1685 1364 2469 4109 875 382 207 172 385 673 21 130 26 138 4774 12535 246 110 161 69 182 440 1423 289 3275 18478 9545 532 3752 9211 730 65 41 291 26 1122 2221 718 152 278 347 287 198 226 167 3-hydroxypropionic acid Hydroxypropionic acid 5837 6144 5644 4901 6564 6607 5783 7566 7617 7986 6586 1516 643 7896 2313 9670 16329 828 1426 850 2560 1022 23526 1484 3179 45807 2881 859 29863 32476 6220 1497 6133 329 1281 1741 1371 1157 1267 2770 918 1373 15332 7900 20230 6224 20162 16490 28648 1197 4242 1510 3569 998 3-phenyllactic acid Phenyllactic acid 12431 11995 11929 12288 12752 12376 122 13779 12998 13698 4542 4053 523 15741 4379 17758 20918 2559 6256 4736 4529 4682 23160 4441 21452 32109 10271 2799 43746 31413 50765 4906 12731 1074 339 4667 275 1062 1657 3821 6595 12880 4655 4363 1294 442 41143 43851 44885 5869 9786 20436 12077 185 4-aminobutyric acid 4-Aminopentanoic acid 37052 38439 36927 36611 34382 32340 542 36953 35936 37310 33556 3410 2330 4002 5507 4089 14762 111922 8889 18349 56327 25314 113143 9831 28013 7081 24834 6165 25038 9891 26066 9975 3020 14553 1625 2187 2236 2156 1633 4836 52548 31474 3938 66681 5644 3811 57235 16185 8707 3300 18229 3577 30810 1236 4-hydroxybenzoate 4-Hydroxybenzoic acid 13339 14587 13833 11175 12659 13355 285 14574 13765 15156 12840 46996 16916 18425 23633 25400 15351 22315 32316 2244 6332 1355 11641 20120 44331 5239 36244 25981 6512 7277 12991 17764 24039 19980 1061 18226 2616 5561 2963 3463 4153 1726 13587 3671 14652 7539 24965 12571 16494 18644 19382 37384 41178 1301 4-hydroxybutyric acid 4-Hydroxybutyric acid 2300 2605 2264 2046 2161 2218 1022 1609 2440 2596 2236 5267 644 1784 1358 2753 1424 7856 8014 1569 3123 1199 1933 343 1796 866 1248 375 1231 905 1176 1136 1992 1811 452 3697 539 541 805 1876 2098 2240 1201 1198 2157 1633 1203 905 1072 649 904 1148 840 273 4-hydroxyhippuric acid NIST 4-Hydroxyhippuric acid 373 323 308 264 323 285 150 311 370 270 299 972 4282 660 4306 896 580 6187 1647 226 185 106 1879 287 171 53 445 273 68 147 846 1156 848 8944 363 385 158 286 226 967 255 211 1103 274 573 1813 43 1062 334 106 261 1020 261 365 4-hydroxyphenylacetic acid 4-Hydroxyphenylacetic acid 51850 54831 54234 49457 51334 52123 191 51993 52039 56164 48241 147498 35195 55740 99886 83893 56582 57370 162332 3580 12222 2652 32997 184265 77869 5023 113250 104896 11968 14475 23135 79258 101291 98439 7976 40536 16050 18325 19100 48150 6975 6135 61810 7300 136795 179597 93354 27440 33533 348612 71700 163455 125774 227134 4-methyl-5-thiazoleethanol 5-(2-Hydroxyethyl)-4-methylthiazole 2439 7928 2727 9012 7177 7482 2586 8964 3653 913 10053 8397 7391 10910 11130 8211 9042 10514 2137 9723 4223 7160 5514 9230 6291 22908 6292 8336 17980 15770 10439 9138 1278 6036 5699 1238 11443 17067 10540 8316 3886 6736 3872 7175 15922 6067 18547 16148 29381 8322 6925 12590 16265 20870 5_6-dihydrouracil major 486 441 534 529 335 311 204 272 348 851 426 220 121 933 543 2461 786 876 6347 163 205 151 334 174 199 263 251 205 205 285 499 2020 412 366 405 157 89 329 130 455 189 164 390 366 863 1019 945 141 423 467 869 299 2268 198 5-aminovaleric acid 5-Aminopentanoic acid 361342 379936 375935 364574 370634 381947 837 382874 383808 399504 346191 622949 99250 430683 231639 388298 233301 132337 425133 6771 205951 22679 878571 263511 752858 31866 703716 789952 121759 93762 395066 294024 404140 21496 622114 385310 37068 101989 139293 302934 119785 2240 908101 240133 1748054 1436837 550911 37861 203251 394373 280754 364678 516096 18772 6-deoxyglucose Quinovose 48057 49224 47367 44542 47051 45874 2207 51709 44153 46921 35890 16145 12844 23300 26668 17505 15200 47516 10720 23424 15945 10118 4179 9301 9894 34476 8112 5864 52341 28725 23253 18939 22908 42468 43341 12201 7051 8467 7792 21694 16368 21254 131482 7459 192587 3784 67901 20471 31474 6761 9740 11888 8891 2532 6-hydroxynicotinic acid 6-Hydroxynicotinic acid 1339 1395 1401 1318 1312 1354 163 1439 1383 1475 1278 1321 11577 1464 1843 998 912 1200 1014 162 335 97 763 3240 2521 281 1330 1524 343 410 294 4320 1107 1658 371 3418 391 338 199 2418 255 225 1777 183 1284 2072 2988 524 673 4992 1495 2976 2272 433 acetophenone NIST Acetophenone 1710 2043 1677 2091 3564 3436 1348 2870 2443 3405 2036 1384 2610 2084 2404 2961 2553 1429 1332 4030 5295 2898 3630 2860 3966 2208 3442 3369 5233 6387 1411 2178 2852 1587 5245 3449 4309 2903 3943 5303 4681 3648 4903 2483 5182 3387 2855 2906 4804 3340 3856 6158 3337 8725 adenine Adenine 13293 14567 12782 12116 13273 12941 116 13415 10476 14033 12238 11259 7329 16785 39479 26516 19024 45632 8178 6106 1913 8219 3593 8685 33843 11812 13194 6454 16783 17618 14180 9280 25972 52613 2489 14324 2493 3840 3407 1850 9506 11043 2586 1325 1308 1426 18090 32845 21656 2567 5505 16971 7797 1025 adenosine Adenosine 1450 1603 1325 1168 1324 1344 78 1451 1371 1260 1125 347 89 1338 237 732 851 1578 211 839 558 1297 1692 103 483 125 129 62 292 416 94 99 554 1585 168 1278 156 147 344 2140 581 1750 9152 190 295 1170 211 206 128 186 165 152 153 117 adipic acid Adipic acid 1045 1197 1032 1030 870 1130 1097 1267 1138 1552 434 1887 1424 961 1233 1196 1115 1751 1809 724 685 460 1387 1236 2002 1099 913 1589 916 804 1206 1541 754 1716 4801 1235 1751 1418 1004 1321 745 1231 3015 356 1810 1407 2071 1539 1678 3332 2025 2947 1854 652 alanine Alanine 810934 715334 717896 723247 726401 727599 331224 735859 657416 705522 890199 855939 788534 775745 1072153 647967 384941 1085580 603226 125120 401150 254223 351927 890269 778067 489313 527109 1243494 534168 434687 797002 858918 1093786 625969 231203 843566 736946 805681 689293 266278 180296 174760 207754 328071 418633 257468 647189 489700 741274 497510 789906 604510 778104 738931 alanine-alanine Ala-Ala 21248 19875 19883 24367 21580 22108 3144 22981 25661 18457 19910 30597 6369 22478 24214 23723 19963 25800 38547 16389 16403 21637 10373 21249 84313 17393 49835 29299 18175 25969 42837 21987 25649 10313 8434 28507 2693 13025 17104 4793 31477 11452 15970 32623 20965 15259 45497 9418 21742 9239 18811 39714 46481 1613 allantoic acid Allantoic acid 10704 10145 10076 6494 9483 7739 10340 8834 6369 8842 8218 9607 9471 13279 20459 5914 16017 48266 447 7346 6347 5313 16877 339 1128 6456 2584 432 9317 1500 26522 6850 9415 12542 513 842 31926 329 5975 825 4835 7235 1080 7077 637 368 403 3701 21313 1353 3333 1961 327 3353 alpha-ketoglutarate 2-Oxoglutaric acid 976 874 1131 530 787 916 3476 1018 1100 819 869 550 1882 766 2244 1923 481 846 506 109 87 79 1962 1464 185 131 510 561 188 238 2910 601 2693 1827 774 538 1746 543 1122 3726 79 104 2985 46 22513 30551 118 180 360 417 1725 1075 315 747 aminomalonate Aminomalonic acid 3278 2966 3637 3238 5152 4883 20295 4319 4527 6810 4962 3625 645 2999 1910 2021 2761 1881 4560 1158 1980 1968 505 1521 1293 8952 1868 1072 7397 7038 1491 2076 6592 1061 1158 3740 1397 3989 3027 874 1284 2044 426 3354 176 827 2257 5437 5266 2195 1632 2672 1394 1059 arachidic acid Arachidic acid 13108 13190 12179 11936 12656 12640 5808 13889 10866 13613 12959 9983 24465 12741 18896 14356 21627 13334 14779 20202 21902 48083 15360 10478 14429 18655 21109 8678 18132 18914 17847 12966 15901 16999 11370 18642 37402 17383 13956 37890 20139 15935 13725 37994 15244 20671 18463 34323 10701 15353 26469 14914 13013 23686 arachidonic acid Arachidonic acid 15672 15378 15170 13582 14499 15044 3181 16026 15440 16248 14692 8181 10656 14121 4450 8566 11311 6190 13642 10161 10053 15876 11986 8513 7720 7613 13148 12108 6443 9758 12011 11738 7167 5262 12943 8986 115819 25213 33374 22993 8553 4764 13047 16553 43475 44810 13204 8188 6191 4097 9243 13236 14829 92507 asparagine Asparagine 1527 2185 1676 2767 2005 1957 1197 1726 1902 2434 2303 2873 3374 1740 2166 3267 2381 2603 4481 2561 1635 1695 2751 1412 1132 4047 595 4623 3851 2575 2136 1431 916 1480 1655 2955 385 1868 4393 2360 1200 1138 1741 8296 2480 5108 1885 2198 4174 2899 2451 2395 3832 2475 asparagine dehydrated Asparagine 849 1402 1042 2069 1183 1174 404 946 1028 1720 1590 2072 925 1256 1127 2381 1790 2025 4184 2305 1346 1512 2532 787 750 3228 334 1479 2871 1872 1869 1243 414 1043 1307 811 288 1544 361 2222 1010 997 1519 8114 2341 5004 1556 1638 2961 1669 1572 1944 3075 498 behenic acid Behenic acid 8445 7531 7190 6714 7712 7212 1956 7804 7292 6708 6710 7994 21170 9613 16587 9568 13778 10890 9239 9762 14370 23981 10916 8350 9226 10377 14093 12897 9052 11946 11339 4454 13136 12254 11105 5832 24255 10462 12926 22026 14091 5946 4710 11789 4036 7187 10246 18542 6543 5635 12397 3110 11346 15137 benzoic acid Benzoic acid 4789 4571 4331 3926 5055 4999 17421 5666 5237 6815 4680 3247 10850 3685 5178 5984 7277 3025 3205 3284 3073 3243 6327 4167 3225 3960 3748 2504 3479 3394 11208 2137 4050 2960 4708 3726 13174 2999 6524 7783 3237 6407 6229 2784 4360 4053 3269 6664 5872 3861 8790 2006 3333 7113 beta-alanine beta-Alanine 6821 8712 8945 7565 4967 5206 1251 6378 5084 5183 7710 5067 2403 7034 9396 1635 3079 1681 1951 206 407 278 4217 20234 11375 308 6944 16855 494 625 1978 19473 13510 3305 1803 9425 4155 8752 2758 1047 280 242 1372 824 1611 2850 17922 548 2914 49539 15470 11735 11878 408 beta-gentiobiose beta-Gentiobiose 13252 11272 11184 11195 11598 12245 27877 11703 10729 11826 9563 2233 977 1742 2183 4212 4442 2815 3840 9963 17286 12885 11712 7640 2949 660 1510 975 8686 6291 2840 655 2981 2470 1333 7753 239 571 569 22046 12308 23039 16350 7691 9241 5784 1392 4924 1069 2946 4018 2407 9230 203 beta-glutamic acid Isoglutamic acid 3248 3824 3091 4943 3988 3965 122 4168 4649 5037 4443 36 459 144 751 84 1770 5358 20 582 372 179 2329 540 448 73 21 3823 406 17 3870 975 171 2071 1369 607 156 753 912 71560 547 30 16206 129 90099 223380 141 157 252 757 763 2330 4820 80 beta-mannosylglycerate 4743 4354 4236 3868 4245 4071 5335 3920 4045 3477 3446 2910 682 1966 373 1556 4029 1354 1849 6835 12698 5621 4378 980 3784 823 1938 359 803 905 1225 1271 646 1349 6739 2184 960 1715 824 3156 5148 23835 5119 3128 13674 6527 1733 2379 1037 7502 2355 2170 1476 845 beta-sitosterol Sitosterol 1979 4588 4285 261350 265400 259500 395 2856 252507 282773 252026 1491 397042 4616 430297 11878 320631 3152 282529 186754 189962 192199 279741 418125 323904 1648 349814 216339 228798 343723 1142 48295 255430 326920 3685 2396 22038 395100 312195 30839 297769 201920 717247 8100 5858 653563 4676 359988 3158 557073 406999 496104 129502 89933 biphenyl Biphenyl 691 638 498 325 622 472 423 438 432 427 421 574 1683 250 777 587 524 172 871 422 290 325 962 2315 814 388 430 436 325 674 159 630 157 279 4307 953 503 4289 1277 283 415 399 959 892 458 1346 281 79 237 1769 1548 345 1404 230 butane-2_3-diol NIST 2,3-Butanediol 10144 14298 9287 8991 17126 16524 4222 16257 15580 17238 10806 5973 3107 3593 3250 4289 4903 3368 4646 3178 7630 3618 4180 992 11161 105292 5976 2966 84637 15087 6850 1882 4122 1440 3223 5240 4610 902 1534 3083 4062 8836 8255 5005 6563 3538 66142 9682 23149 1808 3824 6908 8155 3507 butyrolactam NIST 2-Pyrrolidinone 6040 5975 4576 5150 5838 5962 2702 6387 6428 8649 6274 1333 1229 1447 1886 1522 1449 742 1986 3680 10277 8608 17708 2345 5705 2037 4901 4626 3998 2683 6093 763 1446 601 3613 1293 806 1751 742 2498 9700 6238 2334 6197 3500 3258 8030 3573 2266 2199 5103 1672 5183 1233 capric acid Capric acid 432 473 407 452 551 361 1724 721 295 726 426 493 525 243 295 555 521 175 476 514 448 337 566 465 406 564 415 408 332 592 312 392 305 434 647 474 399 466 536 1188 417 819 1129 106 404 552 499 793 478 340 509 448 435 460 caprylic acid Caprylic acid 912 709 700 677 894 638 4394 1058 731 864 1080 415 825 853 1487 1101 1463 890 399 928 856 1074 1498 771 505 846 742 795 891 1090 840 370 613 478 1231 983 1509 718 643 2306 1176 1322 1676 542 1323 1277 1048 1300 1390 598 968 904 417 1506 cellobiose Cellobiose 9778 12087 12434 9397 12706 14287 326 9866 12429 4555 10905 30755 3291 37848 2701 39188 12358 4047 29772 247769 8116 89908 8553 1196 2247 4341 1767 823 6438 4849 3300 3517 37705 5859 3804 29784 1590 318 7541 11868 3566 3977 8871 6239 5255 5130 3444 1043 5422 515 3449 3119 8657 271 cerotinic acid Cerotic acid 289 391 308 348 315 338 360 287 284 305 58 315 1067 514 1684 864 934 725 467 1142 1271 1453 769 376 215 930 706 366 408 827 442 253 341 787 624 795 714 570 267 1088 1130 1515 861 855 603 722 719 833 513 410 603 658 516 540 chenodeoxycholic acid Chenodeoxycholic acid 3812 3149 3148 2499 1995 1976 1003 3632 2886 3691 3264 2810 670 1856 1088 7900 3198 3192 4928 860 577 1381 5663 942 942 3201 2178 1116 1840 3819 2097 4472 1524 3112 42473 1845 17928 4442 7260 11041 3070 1427 4177 1825 4638 31094 5347 3278 2837 2332 1444 6583 6581 27104 cholesterol Cholesterol 228494 194913 197100 205442 205219 209180 319985 214608 195010 218384 198316 135107 298572 159326 255527 183192 168410 166723 228768 126982 111185 210184 200138 334934 328929 148441 279975 221904 127378 185799 233778 192715 158441 137716 512709 171927 71526 544495 378709 383277 132024 107264 376898 132596 353382 462942 333516 143354 106417 325737 317268 367330 318318 780790 cholic acid Cholic acid 117349 90545 95287 98018 99083 98252 1708 744 100343 109435 92044 171 1836 33389 31570 233868 144000 97758 2786 32241 47907 24738 395170 2930 6433 1009 155356 1214 91348 180843 74106 979 20879 82345 836 93300 644 10435 7437 1051021 82158 35095 184634 102 167998 392313 188454 145661 481 68066 17343 5522 6375 764 cis-gondoic acid cis-Gondoic acid 1780 1576 1612 1410 1644 1589 78 1689 1611 1884 1391 329 1292 80 949 816 1167 990 1381 702 1205 2383 761 502 674 1086 1406 245 889 1038 1138 2462 517 827 1699 1234 5591 5100 2046 2560 1073 803 350 2692 1109 1953 1813 1906 663 814 3808 716 684 2946 cis-sinapinic acid cis-Sinapic acid 684 820 892 1315 664 857 110 1455 869 848 1308 423 65 422 904 797 1142 528 562 125 788 549 2491 90 226 2000 701 179 605 554 182 55 1425 763 1033 454 56 52 28 7494 79 416 7679 653 3536 1076 270 961 742 74 301 951 469 43 citric acid Citric acid 86 134 87 105 151 148 78597 164 139 150 113 369 6411 1157 13473 1468 418 5749 555 238 151 68 612 370 91 56 142 222 117 62 868 1132 470 6213 342 280 158 177 341 1703 239 187 550 215 391 1121 138 601 320 276 535 702 203 86 citrulline Citrulline 8519 9104 8694 9954 11905 12529 21038 12378 10542 17434 8988 11611 19607 14102 13034 7697 4842 12396 10672 2989 3593 2725 5575 14616 7757 4265 6651 10816 4816 5924 7467 9230 17422 9292 15149 8787 10555 18180 23738 3303 1400 3157 4429 15598 9643 7810 4397 2968 8095 14245 10856 7572 9103 10873 conduritol-beta-epoxide Conduritol epoxide 1944 1887 1898 1726 700 1968 185 2158 902 1888 1862 283 52 587 331 785 2016 468 224 935 2948 1019 864 55 911 6914 880 180 9072 7844 680 117 380 192 316 249 66 206 85 71 402 2442 2792 6217 524 10153 20 4213 6759 4278 772 307 236 26 creatinine Creatinine 16023 13240 12340 8708 18766 17129 132915 13506 22249 4023 12856 18640 107739 32206 2822 12588 22994 10318 15932 28766 17212 1643 44646 677 7441 4248 8922 4795 19773 9852 930 12023 6841 32062 1347 16112 6541 1227 14258 9538 7153 70214 8491 5260 4115 14012 1981 9874 113584 5862 49888 8501 48988 218 cysteine Cysteine 5675 5175 6821 6887 4335 4437 1846 4719 4858 3549 5638 4435 2945 3475 4113 5885 8304 3932 8963 10255 6366 11673 15036 5585 4819 13455 3820 5302 11243 13437 5511 2967 2424 2286 1602 5125 2629 4685 2269 5900 6124 9259 10514 13174 15263 17287 6816 7204 11356 10737 5986 10960 14184 652 cystine Cystine 344 739 1353 887 622 925 2037 678 785 695 548 156 102 249 182 309 357 386 879 2144 1444 3360 484 1222 365 1002 272 85 1008 2766 414 166 200 437 288 710 156 368 248 1786 525 1141 2111 1147 1137 1230 1122 680 632 185 524 360 178 195 cytosin Cytosine 610 1431 1462 1411 780 1070 191 1291 1253 1262 1319 674 405 846 1548 2842 2108 3006 1400 1066 232 66 551 1236 826 1152 1731 471 2391 1424 1730 506 1757 2614 420 733 312 339 164 542 953 358 426 213 907 1944 558 1863 2935 604 1850 5182 879 201 daidzein Daidzein 400 656 650 621 500 571 172 693 408 713 613 88 46 351 489 625 903 476 131 1159 1258 691 377 213 288 761 372 135 1097 1994 189 118 379 353 197 65 101 42 40 266 1017 1146 730 1389 331 6988 240 1894 1364 64 84 461 272 11 deoxycholic acid Deoxycholic acid 1360 1332 67527 73449 70005 71382 364 72932 70063 452 69689 838 288348 128477 98890 64478 92007 21549 4842 132 465 81 1329 131127 135284 84 298628 2860 89 11605 5161 15443 57204 19780 15696 8421 922997 362496 255431 16475 202 2475 203 213 1824 1358 3749 9972 35 3060 72914 5438 113 976489 D-erythro-sphingosine Sphingosine 10799 20707 10653 25781 24729 24073 107 14364 23902 20447 11125 2597 10489 6914 4731 1891 3142 4536 4108 3177 8232 5875 4165 1201 22148 5144 13546 3106 7780 14529 3623 8790 6568 3519 66348 7536 17815 111058 39787 4072 2855 1370 1745 13622 1421 7099 4704 892 2853 29320 7291 5675 4010 26354 diglycerol Diglycerol 2388 3043 2693 3736 3143 3273 2946 3728 3363 3753 3230 3133 2733 2979 5096 3610 2783 4369 6511 5317 2741 1980 5155 373 3242 5400 3648 2376 5364 4684 6185 2650 2920 5837 14975 4445 1305 6781 2868 2725 2817 3236 7316 3814 7496 12263 4564 7129 8259 5183 5229 4941 2620 1385 dihydrocholesterol Dihydrocholesterol 3794 3173 2979 3471 3170 3278 407 3412 3136 3610 3305 2643 5528 1806 3138 2538 2020 100 444 1122 863 1770 2691 6382 4440 1735 4532 3265 3447 281 3609 5700 1678 1182 15688 22458 26585 7335 5199 7293 1612 964 7800 3776 5581 7994 8079 1937 1448 8170 4989 6534 5871 12017 docosahexaenoic acid Docosahexaenoic acid 2293 1722 2172 2313 1935 2230 1100 2341 2148 1770 2092 1733 3808 2187 2285 1857 2271 1812 3258 1474 859 956 1706 4988 6681 1522 5658 3185 1086 1812 2250 992 1919 1783 5065 10152 35103 11178 7697 5715 398 1265 1221 777 3898 8163 4742 1825 343 1964 2744 2577 3515 25895 erythritol Erythritol 19688 21641 21687 19795 20548 20269 2570 21997 20621 22253 19663 22077 25785 12926 45604 40811 33396 52416 21932 18795 20514 6331 58581 2390 9120 26964 11117 8047 27785 19009 56960 6374 17435 52994 322 19189 11263 267 2268 60553 21319 11649 91008 13372 55726 35368 4854 44122 35430 615 4417 10778 11921 6729 erythrose Erythrose 257 318 354 335 315 339 107 356 298 460 333 482 160 439 513 558 851 197 660 660 289 741 625 126 365 1729 318 144 874 735 436 123 333 329 155 306 119 124 138 238 280 901 301 482 225 225 254 894 505 126 219 489 268 80 ethanolamine Ethanolamine 34932 36306 35985 30993 30462 34492 2015 39489 33761 35118 35736 41632 20293 51482 33754 74156 70818 64285 31220 13935 13898 29862 13506 17066 15878 15210 15171 35924 26537 9812 32990 23987 31740 36620 23853 37292 26970 14545 32494 10640 14453 21690 14056 14699 13734 9745 18979 54424 47817 10093 13723 19259 20306 11547 ferulic acid trans-Ferulic acid 5252 5299 5076 4135 5107 5161 411 4620 4828 5785 4754 6316 3527 8470 5571 18398 11555 5505 6040 312 703 358 572 750 2425 8038 3232 722 2580 3703 2588 1220 6083 6322 1566 6925 1002 486 1702 51727 358 342 1172 743 1037 500 5406 14464 2283 1865 342 2778 3713 94 fructose Fructose 14150 14597 14292 13089 13295 13822 4943 13404 13930 15304 13171 2507 7591 8609 7405 9689 28556 14180 12158 5603 673 1809 582 3632 13299 10694 7725 612 31002 7469 987 2528 7503 20437 13339 6494 5300 3902 2067 1913 1734 6215 910 2364 1879 220 6258 19800 4227 6241 1054 8023 13165 631 fucose Fucose 159601 165359 159035 150133 155948 159797 10901 168369 155512 166799 140681 147329 121246 186984 32723 93923 135136 152604 81674 42250 26697 56779 54510 93666 168900 170643 246191 54105 299558 154599 49699 29394 61902 38284 108584 164763 44983 28417 54157 78160 74199 35491 52124 145900 76957 44931 63839 201052 229455 34776 33659 114905 91050 10714 fumaric acid Fumaric acid 2387 2393 2259 2247 1762 1990 1968 2240 2036 5612 1817 2557 4079 4471 3020 4610 1903 2299 2717 1592 1322 1545 3149 2240 1697 1593 3073 4017 1622 608 7372 1046 2272 2459 3335 2758 871 1845 1690 3783 2543 1541 4452 1518 3814 3706 1620 2018 3523 4889 2681 5905 3837 1652 galactinol Galactinol 39319 41384 40535 44848 40915 41641 6472 40674 36801 38062 35062 2489 3278 3185 3919 6975 3986 7624 3110 430786 164151 247695 65868 800 1689 1878 1513 1385 4924 3479 11980 2299 3731 6532 303 3990 1674 315 1060 23237 275539 456876 12822 15682 2152 1904 4529 4761 3009 327 1548 2522 1061 1415 galactonic acid Galactonic acid 1226 1253 1091 1042 1052 1013 382 1087 947 1044 821 848 568 919 173 922 551 1538 1060 4724 2194 6126 789 418 699 1297 763 431 1139 1370 651 809 1217 333 308 710 123 214 268 740 2464 1648 766 2521 1037 817 1621 1195 1344 1053 491 1222 849 35 galactose Galactose 94587 96209 92682 84662 90191 91431 2812979 90956 79453 76224 83812 38594 107185 70006 31834 94667 43251 58226 56930 987538 1232723 27866 175994 186150 85495 125740 76998 112792 91917 176648 9998 106831 85492 20600 171996 57862 66445 49795 143129 164648 17617 1304419 225747 699212 65955 38568 138003 224367 18184 123176 110560 56805 69133 17337 galacturonic acid Galacturonic acid 9916 9827 8495 9106 8352 2605 1285 9173 8329 8436 7734 4242 3646 18949 17208 20250 4729 13493 1015 11281 20966 16817 1985 573 413 689 4454 477 948 1104 701 2617 14766 7471 3704 996 1915 1517 2227 2461 9183 12990 8317 26505 7935 1053 9683 417 2162 458 1029 1173 1752 251 glucoheptulose Glucoheptulose 7788 7816 1713 1424 7557 7860 486 8193 1607 1849 1491 1023 592 1065 636 3837 3025 1026 8868 613 1034 22213 22985 278 1111 2484 850 285 1036 1476 1216 167 641 859 1727 1540 462 911 332 4415 626 425 576 1272 61 609 434 5387 1211 622 520 927 830 174 gluconic acid Gluconic acid 1243 1384 974 255 1078 1122 307 730 664 1238 971 135 527 199 378 672 386 576 257 5734 1734 7487 422 478 108 153 102 95 400 396 316 232 186 1014 68 136 142 109 143 112 2941 2001 118 2764 55 48 105 298 35 62 71 236 106 150 glucose Glucose 284011 288050 290470 258501 271265 288652 824460 299533 300091 309256 278941 203510 24232 142702 81473 158988 179570 201632 243291 507984 572913 323006 33497 38609 194740 34426 124507 24402 176730 41120 54926 20370 125820 147346 34083 258166 14297 3952 26704 34326 388883 505751 53728 201269 30684 24704 26155 56196 57101 27263 20127 119512 117780 3192 glucose-1-phosphate Glucose 1-phosphate 2114 2287 2161 2310 2039 1488 2667 821 1987 2021 1485 578 1157 1211 2335 2804 2027 2126 2397 3230 2048 2972 1922 1090 1293 4172 2036 331 3828 2440 2477 845 1109 2599 1927 850 490 865 1499 3919 2567 3046 4373 1443 4693 8656 1231 1841 1370 10610 6354 1840 1485 1556 glutamic acid Glutamic acid 116287 127442 128636 140491 140581 137109 31071 141215 150821 157222 131989 149529 133765 151175 206914 145002 89371 264078 218545 26366 74176 7289 111936 131414 36149 197263 66825 106293 102171 141200 311417 159481 241842 102141 49182 165295 73958 125912 144976 249703 11521 14859 251861 13577 819102 858050 85732 66045 202210 70936 205300 116213 50051 35020 glutamine Glutamine 2795 3172 2754 4912 3501 2933 85317 2551 3870 4215 2769 7631 10974 5813 3566 4026 3013 5001 11710 1674 1482 824 4090 5444 1480 6005 491 5892 2551 13483 6762 6643 2370 3912 31015 4885 1623 11187 26058 2764 946 1356 5119 2956 4006 3429 1421 1863 2246 9331 4806 5016 8070 1644 glutaric acid Glutaric acid 365 302 405 262 390 428 414 381 425 469 375 556 593 359 721 372 359 856 487 127 77 31 214 791 456 68 424 471 106 201 228 1791 403 536 851 341 647 324 432 1138 119 147 219 60 950 174 1251 155 153 607 528 639 389 213 glyceric acid Glyceric acid 17966 17673 16584 15021 16397 16701 3789 19685 17152 19304 17072 13688 20558 16245 19822 9472 9573 32553 5258 8175 9734 4323 5345 5131 3494 11651 3833 5441 5052 6104 13495 6526 13613 2445158 4693 16972 6830 1879 12169 7438 6624 7224 10033 5986 9614 2450 3436 10736 10816 1843 6870 12006 4411 2685 glycerol Glycerol 101531 106755 97129 88104 101684 102358 53036 112993 101260 105529 99745 53773 160395 75825 56717 58803 72042 69287 42043 26063 65330 178958 25102 45283 38739 70247 50235 60507 38136 41717 91335 56328 74056 43506 54738 62484 91271 31160 118912 37517 27406 80641 24864 21620 45598 20285 52799 44975 70380 20532 49306 55777 45459 14150 glycerol-3-galactoside Galactosylglycerol 20705 20093 27837 19534 28221 18693 890 21592 19507 22169 25761 3252 3030 3256 8626 6091 29358 32284 13350 46601 91572 143104 12835 2148 4900 3235 4102 3221 25757 3777 8243 3354 8374 17572 717 12655 1419 657 1997 17958 19870 104583 23168 24705 10247 6996 2759 10544 5066 726 1764 5815 3103 1434 glycerol-alpha-phosphate sn-Glycero-3-phosphate 807 1256 1342 1464 1279 1642 1796 2012 1486 1972 1775 1461 1665 1788 1796 3874 4273 1335 3279 1375 1325 2766 3408 1536 962 3048 1866 1249 2708 3175 2631 745 1378 1515 1916 2402 467 798 1078 1805 1848 4085 3718 1192 1681 4450 1209 5020 2342 1012 1375 2490 1727 588 glycine Glycine 82965 79738 74683 68159 89631 74907 217580 79790 84768 77469 76802 84482 122621 75650 101030 58143 63072 180584 111956 20867 36735 31175 13268 43115 23280 103780 34703 56571 96496 134525 117175 59324 87330 111565 22418 57675 69943 75403 62630 51194 24618 33927 28150 57764 21043 19555 51099 109384 120290 49884 97677 80142 59316 110130 glycolic acid Glycolic acid 5409 5421 5041 5066 7632 7166 6529 7973 7512 9871 5626 5805 2376 5523 4909 5912 4004 3922 4506 2162 2173 2139 3859 3072 9670 2455 6846 5969 3254 5228 2407 3110 6774 1353 4988 5438 3087 1843 3956 5551 3663 515 6229 3091 11688 4466 3445 2837 2189 3171 3072 8513 18591 2899 glycyl-proline Gly-Pro 5526 2221 4747 6085 10207 8152 160 5524 9767 9088 3627 6316 4731 5539 9457 11653 11659 11721 21168 13499 6878 17862 2047 11242 3620 7782 995 7297 9128 669 3129 20058 1770 456 69071 662 2757 35101 3159 1246 6248 11469 3349 26264 1593 2788 2061 3080 5107 3662 3681 6481 16766 6395 guanine Guanine 4951 5273 5507 5008 5435 4854 235 6851 6420 6926 6669 7027 5011 13767 9765 9189 5548 12168 8793 5182 2741 1861 2001 6660 4747 6328 11063 6581 6638 5752 8568 4394 9251 13856 1054 11232 1548 764 6127 812 5724 4169 1797 1582 283 495 6029 8405 14689 756 8816 6575 4447 2087 guanosine Guanosine 910 831 860 777 453 849 473 950 814 980 566 307 100 1322 76 457 228 231 118 3973 2581 3423 1063 48 98 33 73 91 11 46 95 60 93 562 422 1108 1064 82 1389 326 2958 2159 2579 1959 175 159 60 66 46 113 44 113 129 700 heptadecanoic acid Margaric acid 15018 15304 14232 13737 13773 14273 17756 14897 14775 15828 14730 8327 40465 12993 16336 11209 13304 4559 14075 16326 15041 32779 13124 6700 10766 10838 13325 6123 8478 11772 12395 13047 16945 13655 23014 18242 60328 33095 26936 32836 9870 11109 10576 31048 15657 19512 14133 22435 8165 11698 20534 9696 12287 41073 hexadecylglycerol NIST MG O-16:0 3115 2945 2724 2537 769 2861 254 2955 2511 3040 2623 1851 3071 2292 2781 2441 2474 3012 3313 400 2478 3097 2929 393 2835 2373 3464 2171 2006 2614 1666 3321 2738 2914 4944 3700 11656 3112 3330 1751 3334 1475 4743 3656 13829 531 2965 2079 1961 1940 4696 3209 2364 2260 hexitol Sorbitol 2069 2513 2620 2398 2410 2441 5444 837 1204 2589 2322 2625 1994 1572 2305 1427 1894 1775 2442 181 3500 2090 1866 297 1335 1089 1238 1800 1517 3253 10025 828 654 3196 6094 819 1648 362 428 1039 4332 399 2363 10980 1685 765 358 2115 2590 740 1866 1077 372 1034 histidine Histidine 16535 21147 18203 23092 24900 26770 24207 25771 29954 14442 20216 12921 29955 13113 15413 5014 4485 25258 5412 4120 39836 1548 84377 8291 17292 25988 9573 12412 31185 40681 19254 10246 8284 23596 14530 19236 6544 18528 19113 10024 1647 3549 16265 38529 52118 70589 5485 4666 13294 14172 4344 8271 3625 3337 homoserine Homoserine 2621 2577 2677 2745 2328 2269 1338 2224 2146 2118 1993 5795 2695 2105 3900 2855 3133 3526 2883 1108 1927 857 1843 3273 4966 2077 2281 4226 2070 1448 2878 2487 2608 2152 2983 4579 2464 2445 2033 1073 927 1057 949 781 1058 789 3098 1897 3568 1882 2386 4668 3657 2457 homovanillic acid Homovanillic acid 1083 75 87 965 76 100 103 1168 1169 1151 1300 231 56 144 3201 935 93 117 126 43 34 39 99 829 84 46 83 72 100 148 165 89 116 449 95 85 905 31 34 3919 71 88 2409 42 128 2110 39 1731 148 2345 156 162 1672 86 hydrocinnamic acid Hydrocinnamic acid 14667 14171 13215 11988 12619 13784 5115 15148 13416 14921 13019 2376 47058 13636 10653 4335 4663 12343 2140 4488 10993 4650 5643 2982 12473 4909 12315 8845 9218 10323 1862 10395 10576 8405 13386 141982 28957 10794 273287 6376 7584 4185 5663 538 3672 1392 3487 9171 9080 45253 7523 2844 3936 2861 hydroxylamine Hydroxylamine 55417 86096 67121 65712 39888 48451 169869 66973 50174 21854 64047 50526 93089 85360 141211 121371 103471 86033 25328 103322 55304 66643 92361 70708 40898 76582 69265 61809 96079 45701 96848 24440 93271 122922 52479 42871 102112 36157 56729 274262 43086 110496 236536 27516 71665 110345 112441 115474 91745 90568 153526 107979 30682 134176 hypoxanthine Hypoxanthine 11813 29325 29959 25794 28923 28060 567 31403 29015 30399 26614 80297 34084 45887 11110 24441 7268 4611 47256 10554 4935 2035 18234 28731 20624 25605 30095 17883 18172 11961 28959 11669 25851 15413 53041 41467 26292 18341 34791 3687 12538 8387 13990 9416 16833 9408 19405 11530 33105 14817 38175 25271 54891 9838 indole-3-acetate Indoleacetic acid 14541 16117 15084 14752 13998 14488 480 16308 15222 16225 14511 29523 26268 12140 35324 11044 10300 22789 20430 1399 2741 1176 5408 19468 19536 1881 18946 18987 2597 3010 8584 19212 19609 19356 18489 10317 7488 8158 12216 4562 2331 1627 16894 1212 37899 32660 19255 4959 5372 26936 22444 27219 26096 1648 indole-3-lactate Indolelactic acid 88708 84830 83973 76556 83077 80490 2091 79888 81394 12044 7174 224874 91124 119114 86243 111488 72690 109199 174821 36764 13271 16772 102119 174489 188639 87141 167366 80574 134430 100407 65124 119259 124966 131844 453636 173354 33221 146971 137287 75418 52946 49034 184909 44683 76864 132340 226012 90003 112091 338952 150809 204941 173939 1430 inosine Inosine 685 572 261 531 706 716 2968 580 781 563 355 583 115 2594 897 280 251 476 306 3823 6445 2182 1744 58 55 50 75 421 82 49 539 148 130 759 1224 2008 1010 169 1821 1032 1582 1981 344 4078 1245 557 29 262 58 146 32 83 323 727 inositol-4-monophosphate Inositol 4-phosphate 186 218 195 214 170 156 100 202 189 275 149 599 4918 715 747 512 201 1030 413 146 170 322 411 492 177 123 278 204 102 61 879 811 323 1640 598 163 1839 738 1196 332 136 136 658 288 122 242 408 149 110 479 494 418 126 1533 isoleucine Isoleucine 303802 305350 299760 273205 274368 255786 246682 294967 275162 281554 301838 295526 537925 470667 416702 237636 146928 366150 156059 106283 135550 154899 70000 531090 208593 202229 247908 534667 239160 218687 365305 390809 379818 186553 110720 350388 286596 454643 434297 104461 99268 92525 23970 130426 43098 30603 375271 203031 391233 491168 389122 346092 287781 409966 isomaltose Isomaltose 106291 95867 101678 99796 102385 102660 752 100908 89484 98435 88237 845 500 2263 1591 2932 17462 4387 11278 309657 396691 288467 6057 370 2149 1048 1202 354 23830 645 989 115 839 4564 246 36924 269 112 153 2779 240097 529690 2792 141957 1124 1559 468 3536 636 108 340 928 1110 183 isopentadecanoic acid Isopentadecylic acid 46505 50945 51432 41358 47686 18653 9510 55458 51382 46127 49782 58602 126295 55592 30748 40489 35292 25355 42366 32810 26776 27598 49252 13906 18580 256801 4918 18120 78244 20131 26190 86863 56797 44950 173882 85486 149391 137274 98127 10430 24276 26049 34491 25794 18883 12033 13383 22416 32637 8161 8889 15408 4901 116494 isothreonic acid D-Threonic acid 1584 1640 1624 1475 1159 1366 1639 1636 1636 2011 1528 1230 7984 1656 4525 2857 2946 9641 1610 1654 1160 407 1636 217 426 1061 463 790 2133 822 3568 1136 1143 10092 123 886 1181 144 381 3634 1058 1733 2661 2678 2616 1793 888 2359 556 363 1527 1355 401 408 ketohexose Ketohexose 482 779 704 687 550 795 172 845 737 1137 660 420 235 367 762 763 244 1702 612 393 504 874 477 231 373 860 258 175 402 187 236 132 1333 787 257 402 90 69 120 602 403 629 108 479 568 362 256 156 231 155 110 367 434 57 lactamide Lactamide 604 1004 625 761 1679 1703 2802 1880 1394 1525 911 62 49 652 150 452 1867 49 104 5441 5282 7454 2180 95 440 11786 551 77 4787 7380 775 65 376 35 40 69 51 29 41 773 4881 7820 268 6263 122 119 437 3013 3519 20 622 172 202 48 lactic acid Lactic acid 739558 752388 704277 675594 939543 881819 1140075 739417 675747 427353 696979 6089 4279 554845 34803 381004 1912722 13833 25134 1103164 1199654 990808 897705 4123 368265 1166769 317471 15082 1481956 1692997 578516 7374 224210 6442 6471 8033 3182 4302 3129 288190 1319197 1514659 90131 789976 32283 19338 291145 1067482 1057887 4001 399977 54165 85587 2810 lactose Lactose 2829 2151 2443 911 2329 1986 185 2467 2019 2337 1913 1140 570 165 948 5282 5591 2728 4645 36222 18336 20277 1193 220 125 105 144 75 112 410 541 128 1551 7022 545 4527 220 394 1141 991 17636 25149 596 5429 487 627 79 123 313 127 36 152 1264 135 lanosterol Lanosterol 1332 1133 1067 1074 1060 1097 125 1174 42 1279 1143 53 942 558 1089 3872 1104 1017 57 559 33 400 957 1057 9 657 863 824 40 96 1671 153 700 1144 3821 2122 1807 1936 1042 101 914 478 2517 14 36 3082 205 1332 17 2376 58 264 811 867 leucine Leucine 433061 405103 439496 459753 277658 307447 226522 321018 300620 352890 512239 429712 615465 630079 632516 351547 323850 527409 262569 234831 185087 307417 139897 659123 281004 307402 248779 1162806 350129 242027 523083 515898 390563 305765 109184 465800 447827 583630 468154 162810 108699 214707 66628 209350 106190 67543 458610 355841 760321 571986 531527 444870 464254 575863 levoglucosan Glucosan 1463 1369 1410 829 1390 1297 1569 1530 1971 1270 848 1499 429 1138 1425 1506 827 1085 1705 957 535 5100 347 4896 435 2566 212 1134 836 878 166 2906 1085 61 1563 664 193 182 1967 802 1351 6864 4767 8500 1506 71 1383 1290 1124 139 509 6521 511 lignoceric acid Lignoceric acid 2059 1012 1633 1634 1780 1519 627 1915 1614 1743 1658 1388 6071 2999 5689 2975 6018 3828 2899 5087 5917 9488 3291 2562 1645 3817 4668 2016 4104 3851 2607 1851 1191 4614 1498 5393 8201 3015 2447 6050 5071 3848 596 4470 2731 3270 3543 6622 2278 2007 4185 1613 2992 5346 linoleic acid Linoleic acid 43128 38578 40660 34831 37740 36246 1693 41183 39791 40533 30528 33510 66759 31325 9196 14512 26276 16509 19116 20761 35026 26642 19021 25191 30569 10094 42743 25932 12842 19921 21833 26663 21446 19387 19507 34052 131170 43979 74905 28250 24418 5463 9722 9598 28445 6285 25608 20605 14237 8614 2203 32961 28033 73935 linolenic acid Octadecatrienoic acid 3280 4199 7489 1928 16443 3108 4203 4974 12486 37779 3693 29205 12061 27187 2701 6030 24726 4179 13854 19768 32191 17453 16657 3045 1541 1466 8867 7909 10988 10796 4703 26154 13243 1730 13919 14759 59651 5902 69843 28207 9326 15711 2556 9379 16857 9263 17629 18421 13678 7440 9154 10427 11131 39082 lysine Lysine 111040 155091 124027 182800 137204 171147 76055 169659 170970 174415 125299 116383 110705 135480 149665 73634 53280 245005 61094 27326 47095 19439 33296 118745 249059 34120 129437 78112 166640 76949 68867 83591 103404 116647 183360 219732 90432 246509 250269 11134 26214 30863 43064 86528 40669 41558 56409 34749 63298 213209 51550 101002 52660 35364 lyxitol L-Arabitol 14860 17739 18294 17649 18639 16880 2351 16074 14512 16850 13616 20392 17461 12918 25311 16609 20166 50775 10014 23475 7478 9426 18260 3239 4177 35578 6063 7226 78582 23045 45735 6467 3251 48868 5143 9960 8151 3528 2519 11888 19308 20823 5123 12730 12707 2656 8674 32458 34821 1987 2145 8044 2113 4816 lyxose Lyxose 33358 165750 159308 147329 35544 32462 1702 157244 149997 28942 32574 241338 3785 27640 12586 65113 14480 13392 66192 15405 4616 3964 7061 6445 142166 226365 21206 3421 2376 9055 6369 3159 118802 46273 25510 35673 4523 2974 17070 12893 6435 6782 50046 4178 67582 1107 57571 15084 738 28609 6917 12822 20675 1266 maleimide Maleimide 2116 1883 1501 1764 1932 2202 10252 2932 2036 3073 1827 1629 1252 2065 1172 1898 2524 1230 3039 2407 2236 1802 3934 1462 1703 1549 2835 918 2870 3470 2080 754 1492 1085 3946 1911 929 2810 2221 3066 1637 2117 4259 4913 3509 7734 1238 1877 2080 3780 2094 2864 3004 1090 malic acid Malic acid 460 404 313 322 377 428 2423 503 332 437 364 537 379 709 631 442 670 680 858 228 106 147 206 158 162 483 210 154 325 391 1937 136 143 611 479 530 122 199 264 250 339 120 386 73 354 286 476 334 1105 537 352 1133 480 105 malonic acid Malonic acid 171 205 114 132 161 119 53 142 51 181 103 266 903 212 342 468 499 211 410 132 184 65 206 364 174 130 245 193 109 142 158 231 228 95 420 349 163 294 294 563 168 135 491 188 313 386 307 227 122 375 248 304 303 77 maltitol Maltitol 1030 1746 784 1493 835 1525 1934 1297 611 1603 1589 278 168 566 280 239 948 232 323 7544 1952 2184 793 740 561 154 194 108 583 317 64 85 647 136 155 1414 40 48 55 384 1366 2673 1372 751 832 1036 150 852 348 262 88 328 842 46 maltose Maltose 77218 70118 68992 62325 74894 76864 3125 65956 62333 67298 63094 42498 2928 97291 81786 43022 172895 211561 154840 123535 88407 76926 10633 12545 13907 4142 13253 10122 65374 5568 152459 9076 67407 342213 4744 84795 3235 3048 5644 4026 45786 247470 4691 33687 3987 3284 3033 7900 41820 3606 9842 45546 21698 2375 maltotriitol 1346 1213 1195 1004 1102 1070 116 961 781 3455 424 41 33 161 162 382 3232 1404 1121 3823 2566 2754 2949 34 34 47 33 51 965 104 96 26 71 497 36 2432 39 29 27 19 1960 4745 602 643 71 62 163 213 24 57 76 103 36 45 maltotriose Maltotriose 4606 1976 1956 1428 1672 1723 1404 2918 997 1944 3844 62 220 110 2025 1379 3485 4101 1481 6244 13705 4113 2969 467 38 113 312 329 1092 121 3050 129 633 10792 291 991 97 96 100 2342 1907 12810 995 16006 1510 273 256 588 66 155 204 1354 711 163 mannose Mannose 155627 154857 153904 140934 149347 148652 119048 145536 144249 155094 139166 43274 12436 14075 6903 10498 75498 14793 36987 143469 14196 1185843 52672 10222 50638 7213 33370 5766 16069 5334 2742 2198 10533 6498 84148 61209 6900 5282 9715 24261 1555487 4674 36628 911662 6795 1402 27243 42208 4581 14027 2777 20938 36572 2622 melezitose Melezitose 1228 1073 1092 1197 770 832 163 1078 858 1180 497 116 93 150 43 73 199 41 161 14966 491 20611 1801 19 159 191 18 27 1132 298 41 182 106 69 267 361 48 28 42 287 19399 5400 4353 439 10651 792 324 771 126 9 204 27 32 23 melibiose Melibiose 411 1501 1589 1552 1972 665 107 753 741 1635 1372 50 17 105 46 46 1045 118 505 1352 985 5232 357 15 48 30 1304 23 1836 59 26 42 15 142 125 1161 19 47 34 97 1560 1411 118 2663 100 61 51 44 50 172 37 35 30 methanolphosphate Methanolphosphate 126 192 136 94 986 1010 4482 888 827 1233 950 80 567 91 949 99 115 199 753 1300 1164 1092 1285 553 984 1315 1079 601 120 1438 96 619 1110 174 1712 802 1233 1055 690 2580 1267 1698 285 811 375 1384 141 1385 1336 153 76 73 998 1253 methionine Methionine 31636 30097 32545 35733 23986 23644 10268 23397 21992 19714 33727 84112 50512 70197 60538 34130 17681 83220 71773 13653 18036 12394 25722 80215 41165 26076 28999 52722 25455 20355 60724 65804 42596 46592 11606 65270 30060 70473 48191 23995 13928 8339 15335 21783 22036 19808 34408 12060 47197 102264 40070 66101 62360 24545 methionine sulfoxide Methionine sulfoxide 22811 26971 25609 29162 26224 24734 4031 29486 24707 39994 22918 19198 60493 15546 30389 9685 6090 45203 12838 3790 8066 3618 5559 21008 15470 15038 16920 22014 16390 7929 24816 18707 18150 22447 11542 10425 22482 26331 40188 8932 3761 2118 8687 3766 12807 7177 20850 6003 9663 21229 13563 20248 12517 26622 monomyristin MG 14:0 855 849 682 692 701 666 107 761 684 841 152 499 883 258 109 94 160 168 597 153 222 166 201 109 503 131 1322 366 149 383 707 254 115 100 265 576 530 611 953 572 110 182 206 104 428 87 581 193 201 232 99 695 317 253 myo-inositol Myo-inositol 35884 36334 34845 32188 33631 33013 58929 35643 31949 35964 30699 7893 7457 37122 12582 13904 29121 21700 9829 14858 75455 68742 23878 1720 27956 36835 17738 12488 50022 71466 97357 5630 10593 16614 1839 11717 6681 1576 3862 3698 4215 6312 2298 101536 1619 1348 7531 45405 47169 3741 5565 7010 2494 3706 myristic acid Myristic acid 4673 3369 4264 4198 4238 4547 8309 4249 4614 4787 3767 2312 5325 2472 2370 1947 2061 2018 2650 4007 4601 4733 4156 3606 3914 2517 6146 2278 2525 2858 3581 3429 3550 2323 7897 6214 32007 16659 13736 5488 2627 2609 6383 3342 8682 7252 3583 3249 2335 3372 3999 3282 4278 20683 N-acetylaspartic acid N-Acetylaspartic acid 6802 7386 7001 6148 6970 7041 693 6825 6622 6902 6357 12685 2545 9096 16165 17287 7844 8944 4070 702 1793 534 696 1268 4826 5086 4411 2252 4593 4156 10046 2758 5725 3350 1460 4054 458 468 385 2831 2049 928 4386 2846 1375 937 2492 4279 4071 1562 3958 4645 3851 198 N-acetyl-D-galactosamine N-Acetyl-D-galactosamine 28901 37280 37068 32542 33332 35639 436 36755 34412 39243 34029 38911 25715 51065 25296 34434 13282 43402 36526 2099 5390 7984 5831 18250 43855 7341 44224 11503 21324 10009 21780 6340 73010 14901 32193 41473 13006 11702 35004 5298 7958 2570 30972 2515 17683 2114 8631 18611 6040 13496 13621 42526 44539 4536 n-acetyl-d-hexosamine N-Acetylhexosamine 3109 3429 3520 3526 3354 3410 523 3604 3359 3329 3768 2370 2809 3411 2348 3424 5675 4443 5606 4090 2000 10231 898 1021 5031 1306 3255 698 9666 1434 1479 607 3121 4839 823 3338 595 870 553 10041 2893 10588 2874 6707 1772 1459 3331 3439 1703 877 618 2206 2068 229 N-acetyl-D-mannosamine N-Acetyl-mannosamine 18860 18665 19481 15607 17630 18224 7629 19624 18140 19616 18118 22532 6336 20547 9203 10897 8774 12854 23052 4441 26191 23216 14445 6044 27303 12795 36692 4181 24661 18475 34237 1176 30790 9167 10384 16935 3086 3738 8788 1814 8358 1885 12867 25211 14136 941 2213 16182 14392 3926 4968 18565 24290 1836 N-acetylglutamate N-Acetylglutamic acid 526 371 371 313 465 437 147 418 450 503 356 558 632 334 894 398 661 755 1009 218 155 102 532 980 351 179 294 894 1466 1080 3350 438 761 1126 223 735 197 144 364 650 338 222 773 205 1789 1664 518 968 405 379 1358 580 458 154 N-acetylornithine N-Acetylornithine 2009 2491 2300 2492 2211 2216 329 2536 2152 2580 2177 2839 351 1452 989 1029 1153 1390 1300 291 387 240 1000 1065 2720 1999 2784 658 5301 2066 803 1028 1663 456 7208 1205 734 1928 1483 1423 407 178 1738 1632 1593 2788 4287 696 1114 6682 2214 1781 1376 6395 N-acetylputrescine N-Acetylputrescine 2003 3085 1970 1571 1480 1620 16900 2398 2585 2643 2814 3361 2175 6383 9062 4676 2873 8832 3806 16407 9290 23977 12201 7756 8602 655 20865 2427 58270 27127 2376 13445 3739 3799 41711 3959 1732 7330 10840 4210 13062 11896 8920 1196 11273 3401 57018 1573 2816 17589 7388 23971 7547 5189 nicotinic acid Nicotinic acid 20071 19948 18182 15993 18406 17797 339 18797 19746 20294 19207 37799 8399 31097 25416 30478 16444 10028 29367 6287 10626 6084 12797 13739 24086 18615 24376 13161 13616 15834 25521 16862 30442 6175 11737 26439 3291 9425 9955 7885 6488 5967 20632 5821 22912 13512 23542 11580 21039 11263 11791 34060 29140 1103 N-methylalanine N-Methylalanine 61815 56788 57387 58519 47798 48338 20655 50336 45825 51156 66998 98210 75124 62022 55564 52292 25080 68705 51194 2743 42966 15884 78821 193945 168970 3193 71935 241196 5236 7311 126742 166262 70539 16418 61244 144984 148028 129116 106351 33642 20583 4320 11771 63860 14187 7468 12805 3955 17132 5229 99489 21752 65772 173467 nonadecanoic acid Nonadecylic acid 3927 3843 3868 3487 3415 958 1523 4126 3579 4270 3629 3043 4645 3120 3641 3430 4070 1077 3537 3648 2257 7526 4703 2095 1586 3056 3713 1565 2951 3131 3004 1958 3632 1748 5277 3004 7970 5068 3976 2513 1793 976 3535 5106 3031 3595 2777 4720 3302 2688 3678 2215 2813 6791 norleucine Norleucine 1600 1479 1646 1743 989 1046 257 1201 1103 1295 1922 12427 597 661 1777 2604 1474 4515 11704 4444 130 136 314 582 1772 4090 348 666 223 4716 763 2418 2155 14867 185 5862 1348 1245 434 458 6284 141 367 92 357 378 460 13041 3097 1054 835 1155 434 318 norvaline Norvaline 6039 6176 5273 3494 4624 4119 1787 4852 4230 4946 7446 12130 1270 2523 4374 5480 2776 7965 29304 605 1749 463 1885 23276 91032 2022 12634 82664 515 854 2321 5094 9336 769 815 12135 6072 2513 696 4530 396 1233 1827 289 1012 677 2143 1205 2656 2376 6333 5741 3796 1579 O-acetylserine O-Acetylserine 640 875 448 413 532 433 97 399 617 651 775 826 197 1319 316 1719 1077 323 755 905 1097 569 1109 495 664 599 351 583 706 509 489 139 480 263 193 1653 303 153 384 792 718 715 766 462 778 289 3107 449 214 604 334 887 1034 199 octadecanol Stearyl alcohol 1678 1550 1473 884 1428 1170 1276 1645 1416 1979 1534 370 2254 469 2252 689 786 1220 678 446 480 423 850 1181 594 871 439 379 620 578 558 1047 1339 855 3055 7283 13955 3274 2155 19001 448 719 4196 471 5210 2179 854 682 498 1566 1527 818 619 4917 octadecylglycerol MG O-18:0 9676 8208 8865 8496 9638 8660 326 9424 9176 9245 8482 3296 19597 4662 9178 5127 3149 5925 6971 4568 7508 6455 5150 10816 9167 2815 6921 10526 3337 3136 6735 7024 9511 6219 20176 21380 36903 30710 15874 4463 7686 7885 4367 9260 3571 2306 8851 3040 2915 9760 21682 9749 6451 24326 oleamide NIST Oleamide 4337 4683 4585 5571 4604 6142 1044 5810 5388 2991 4864 1283 6131 3838 1450 3698 4083 1259 1140 12590 2259 3720 3614 542 4062 12632 4237 912 5275 6863 3700 3652 4778 4441 11048 957 5234 5559 8698 2690 1894 17550 2772 6943 4198 1887 1520 5478 7685 4432 2159 8113 2917 5405 oleic acid Oleic acid 77868 74838 76860 67688 72681 72107 17794 72588 77788 84000 67850 38721 90879 49843 46947 36818 51278 46272 57870 56411 73389 77772 36568 29660 50537 34073 77235 33357 30313 48050 39114 120991 59109 60621 62801 65379 315898 152270 151098 95016 41139 40531 17496 46999 71338 54407 61967 63320 31053 36784 46029 44101 48222 193852 ornithine Ornithine 59589 68608 65886 68637 68787 69656 118274 66648 67244 64651 61447 34968 31391 32938 42630 10190 12388 53552 44368 99874 83968 136768 60453 31204 23571 111286 50383 30407 239485 131363 17173 26645 18895 20713 72313 32696 13676 59421 43675 23321 105420 52758 39208 40464 83075 69861 118723 6129 12369 97214 36057 84042 30331 14342 orotic acid Orotic acid 1129 1014 1004 981 1014 1156 210 1455 1267 1477 1081 4072 857 1778 2707 1294 968 4105 7821 220 103 158 299 4099 1457 496 1789 506 919 711 3224 1121 2652 2620 965 6538 326 5564 2438 561 261 110 412 105 334 966 1110 1146 440 1685 3242 2557 4151 225 oxoproline Oxoproline 287942 302950 302406 294547 267978 285905 192339 307017 275684 300891 273627 165003 156969 136780 220438 326329 186723 300123 219028 294365 392515 189679 727638 132930 40990 693484 50264 161464 263569 428291 661308 97573 101863 226898 56260 143472 66266 53235 81033 378795 216524 366173 1182053 373754 946200 1165512 109077 165105 314229 110889 318046 205007 81090 108211 palatinitol 1,2,3-Butanetriol 3550 3643 3923 3673 2531 4355 5999 3865 2526 4399 3431 321 562 459 525 1340 2729 493 1762 15192 2879 11675 3928 480 626 1402 251 261 349 111 79 257 569 485 959 6772 143 270 266 3705 6693 18076 1191 8222 461 561 237 2374 127 215 120 500 396 99 palmitic acid Palmitic acid 157103 153071 146858 134204 143883 147037 100167 144892 156514 168195 141165 63112 173704 77297 91940 76325 110640 90524 125667 227999 190818 358924 150366 81434 99291 110630 150102 54435 101889 135885 110339 145821 113583 113643 152285 140421 641946 336983 260911 302929 114118 126583 136346 282228 221312 211463 176186 211287 84709 110144 212890 116529 153629 482436 palmitoleic acid Palmitoleic acid 4202 4321 4562 3711 4042 4388 1069 4685 4120 4612 4304 2426 5111 1933 1480 1415 1700 1518 4092 3419 4568 3366 2482 1831 2500 995 4516 1362 860 1291 2276 5844 2733 2306 4307 4802 59314 25130 20158 4303 906 1540 1473 1632 6091 5380 1768 1515 1099 1460 1049 2616 3279 38016 pantothenic acid Pantothenic acid 1435 1903 1778 1593 1450 2041 197 1972 2011 2221 1785 3261 603 3542 4036 2179 1174 4253 3051 764 842 687 2194 1533 2915 609 2701 1468 1106 917 1895 3236 4561 2213 1089 2049 226 994 1115 1673 800 188 2769 479 2176 2821 6599 1499 1762 4465 1741 3940 2636 159 parabanic acid NIST Parabanic acid 1206 1343 2017 2749 1001 1436 1511 3560 1462 14669 2879 1401 7602 1107 12139 1539 1991 14876 1376 2104 959 2691 3990 2219 1099 2408 1750 3567 1396 674 12963 1067 1948 23079 1292 1160 2823 1511 1437 3225 623 2533 6079 1598 20570 6639 2663 6518 4215 1360 4252 3871 1100 4887 pelargonic acid Pelargonic acid 12029 11258 12988 10761 16881 10805 44059 15928 8820 19580 8360 6353 8549 11064 13587 18367 16234 2308 7043 16240 11172 11997 15404 8986 10058 18196 12899 11094 18786 14442 10130 5612 11656 1353 10730 8913 9981 13480 7795 31251 11820 16302 33388 8498 15997 8873 10835 23282 15241 10366 15795 14668 11836 8502 pentadecanoic acid Pentadecylic acid 27093 28365 28141 25932 26675 28463 31334 29916 27879 28575 27953 40806 96730 39128 22053 23378 17767 21222 27892 14747 17510 15789 5939 13775 12498 5710 11656 7112 8889 6064 10644 40339 30460 19963 75890 93210 118284 68482 63020 10376 11086 13001 11437 10036 10089 9721 9384 10194 6110 13873 6254 14795 15732 46327 pentitol Arabitol 499 629 523 573 547 725 60 850 596 825 520 531 344 301 164 449 284 328 353 504 189 301 1984 343 297 1101 1017 219 49 971 1002 83 344 176 62 425 141 44 132 2470 501 331 4632 752 2493 371 175 587 946 195 89 231 755 36 phenylacetic acid Phenylacetic acid 14537 14517 13950 9867 12425 13024 978 14429 13363 14315 12959 17538 14741 3737 11171 15520 9453 7276 40862 3348 549 86 12919 25473 6126 219 11548 15431 1656 632 1253 23787 19565 1656 50800 27571 59387 37885 23869 27629 927 137 26979 341 44851 43850 4535 398 937 53934 10270 13650 18722 63566 phenylalanine Phenylalanine 135101 148476 147339 128692 144598 139966 81198 151429 145910 146919 128841 179070 171797 190045 167173 112771 78220 191973 110967 86750 121150 109332 66031 206455 237050 100218 214087 376036 134112 130350 188901 192241 178866 122085 79070 153886 84676 141061 171830 68095 96105 72311 27980 86642 29471 34532 225713 92177 158304 201109 164916 187177 149812 130587 phenylethylamine Phenylethylamine 4197 4864 4403 4384 3326 4038 172 4813 3910 4231 3823 2205 269 10632 4867 5958 13920 149 1666 5753 6717 9212 18146 17065 16982 1204 12671 15118 2066 659 7558 60753 5721 1179 6877 3590 7307 3035 2115 7293 4366 5911 3191 9666 726 1083 9099 2605 7687 2774 36081 3513 13070 272 phosphate Phosphoric acid 1686 1796 1517 1495 2496 1426 125345 1649 1634 1839 1550 2697 42602 7045 35598 6632 15469 6325 4388 10760 14194 13927 20278 4874 3247 14204 5370 7404 8394 10254 22602 2632 3956 8720 5007 2921 15000 6098 7165 26500 10537 20396 8046 12648 3857 7777 2385 37848 8025 4335 15198 7086 3626 12899 phosphoethanolamine Phosphoethanolamine 207 265 269 302 173 232 533 383 189 290 307 701 1362 766 758 433 246 1358 476 97 87 117 213 311 75 117 136 456 83 131 508 185 701 420 486 361 216 169 805 292 84 90 357 141 207 129 81 145 181 100 126 299 158 367 p-hydroxylphenyllactic acid 4-Hydroxyphenyllactic acid 6504 7376 7702 6682 3015 7384 577 7845 7806 6712 6734 2139 1076 2833 2363 5651 8670 3315 2716 3231 3135 1372 5234 3491 10850 31473 3883 3039 33947 25261 19906 730 780 1268 694 3808 332 476 483 16911 4726 2315 7470 2862 6196 6945 42710 23731 10556 6502 10557 16537 5234 469 phytosphingosine Phytosphingosine 2985 7452 2793 7245 8080 8159 476 4414 7416 7722 2885 1103 3150 1957 1951 1109 1472 2076 1070 3348 2823 2145 1376 390 4502 748 2331 820 4111 4448 1237 2298 2424 796 27621 1530 685 18509 9855 1645 1184 2973 4920 2656 1077 1257 1491 699 848 13451 1582 1456 972 1819 pinitol Pinitol 12702 12908 13020 11819 11907 12686 135 12774 12244 13801 10769 684 177 2453 2479 3432 12801 16783 270 6400 26298 11890 4945 77 2514 24026 1775 405 33787 40322 2094 239 2124 2222 134 784 141 82 64 395 234 14603 1984 113047 1630 1041 395 19844 21777 1007 8679 991 155 99 pipecolinic acid Pipecolic acid 3159 2130 2693 2343 1629 1120 683 677 912 582 3531 2351 1212 1220 3846 1370 2020 1591 2819 977 512 595 1822 3834 2048 511 734 2252 831 763 783 5198 1357 1166 6231 3889 6725 12059 2559 687 515 859 1820 576 3181 2724 1373 728 1010 2481 760 1461 5700 1069 piperidone 2-Piperidinone 34524 25675 32965 36039 16862 21275 135 21834 17544 19301 36932 72369 25021 25601 20239 40306 35296 5431 78729 265 485 430 2287 80256 52110 467 28062 178299 1469 1195 27567 58278 30916 635 48399 111885 4282 8608 4747 2839 452 277 1555 862 5492 3775 26184 832 6507 111627 70161 47810 92127 39998 proline Proline 203349 169264 192712 190452 118027 126929 70996 114081 125210 126915 225706 110354 58442 98972 158632 88898 90732 167396 253061 35199 27273 62711 18656 185469 36265 224277 44685 198692 204988 135644 152585 126171 130967 21874 60393 152797 112108 222734 120265 29008 31489 57299 14884 54521 29371 26999 300829 266571 211352 251679 80185 310002 267728 48288 propane-1_3-diol NIST Propane-1,3-diol 2986 3743 2703 2741 4478 4247 1329 4492 4559 5221 2593 238 210 2180 218 1505 7900 194 310 4881 2020 4370 4203 505 1388 9274 936 495 16144 9940 2004 190 429 161 653 516 373 265 334 2725 5231 6740 2642 3463 1375 3278 5228 6186 11753 560 1862 887 516 367 pseudo uridine Pseudouridine 11796 5649 11608 9230 11702 11123 8444 11739 12345 9353 10529 7529 63244 18402 48696 14609 23103 59271 10564 2395 5315 2993 6613 10021 8963 3076 9904 12478 5889 3686 25611 10119 15595 78634 32172 11431 23414 13977 13248 11002 4799 5450 9869 5764 3972 11641 8769 27640 28400 20752 21419 13699 12632 17356 putrescine Putrescine 172440 197839 173270 186072 172877 180899 7231 183037 173459 172612 170364 638825 188643 576913 555069 807494 608809 397582 1084643 66399 194011 136331 416065 725961 193154 352437 79762 16170 51659 191656 257978 1451047 748907 190334 2741972 402088 7787 294222 399082 11840 226939 47256 78756 672670 82950 354999 107403 327280 306102 265204 114130 49993 742246 177938 pyruvic acid Pyruvic acid 5262 5797 5189 1305 7742 7837 28613 8057 8360 8570 5509 1654 5855 11482 9977 23815 11164 10857 2350 22007 18814 8720 28235 3808 11434 3888 10505 2106 15629 17083 4967 2808 8957 11084 3223 2086 2651 1904 2765 32689 30014 19785 3028 23441 4773 2628 1310 8129 7093 1048 6532 3172 6751 2289 raffinose Raffinose 19237 15599 16048 15389 16725 16137 357 15767 12333 16720 15836 76 247 146 190 283 1034 162 511 117178 60398 90170 5095 16 172 78 73 72 1120 187 85 347 56 257 132 365 57 22 63 1770 55748 153765 887 143 361 238 322 908 119 44 123 516 360 886 ribitol Ribitol 8447 3892 8655 9532 3759 8753 925 9895 9417 10905 8317 19308 2261 12163 8796 7206 641 24162 9115 5872 4518 2851 8749 4662 4816 8821 4617 3471 10456 6210 12646 2671 6698 24608 2871 7391 4792 1112 5803 34605 3310 4042 15270 5079 13464 5613 1331 12005 19282 2857 2039 5850 8488 1005 ribonic acid Ribonic acid 1477 1030 1490 1984 1709 1847 348 1860 1731 2428 1725 686 1775 889 2324 2767 1316 7541 3349 2639 1539 461 2801 320 348 2351 628 406 2884 624 2568 380 780 4430 168 1120 585 147 233 4469 1697 2512 2864 1469 4408 2664 708 2011 923 377 541 3725 702 312 ribose Ribose 54755 57957 59127 54513 59846 57506 14164 59273 55701 53657 54637 87032 73546 78455 84135 118895 35761 57062 39706 28362 28527 23060 32999 36646 88810 79792 58329 11758 38259 46045 24446 11333 92932 71046 105242 83448 29754 46624 49286 12289 43025 23957 54638 14482 37043 19853 48661 18800 16764 50314 33623 56526 71574 2498 sarcosine Sarcosine 11829 13672 14232 10928 14543 12123 132435 15399 20941 17138 15072 8140 2440 10480 6249 17691 23981 7505 11673 2518 18229 3315 17884 1297 15367 6021 11767 3955 24944 33366 4306 6189 26867 7006 25452 15702 3605 1913 15021 4869 21373 29416 22602 10918 15545 17975 14565 12962 9117 11091 2999 8453 9634 4162 serine Serine 101286 107907 97913 69738 112135 106163 134814 126450 118215 111798 88863 78717 121914 170708 142182 64302 114225 120210 44398 29397 46028 41864 41697 81019 50337 73996 94311 122916 86945 79367 101993 83504 147703 76068 44686 79001 79389 104728 149991 39982 20724 50024 18952 36074 37720 25890 80563 79676 131009 89828 96231 118068 62874 115426 shikimic acid Shikimic acid 3065 2943 3202 3022 2660 2686 1508 359 2965 3391 2695 4437 1580 5993 2180 4903 3485 3358 3844 1781 2171 1553 1969 1077 3329 2535 2263 1256 3224 2521 1995 2115 2694 4875 2790 3328 2130 1319 1421 6468 456 1671 2982 1718 1628 1989 5758 3335 2783 1456 960 2552 1341 777 sinapinic acid Sinapic acid 4410 421 3586 3503 4472 3887 229 4033 4139 5173 3508 3702 808 6757 3746 17790 14731 2937 8479 659 16749 1406 18874 561 3407 5851 5435 1020 3062 4641 3204 655 623 2201 1577 8342 547 653 548 58921 838 1877 26150 9403 12297 10989 2171 8550 4335 1687 2362 4716 6711 213 sophorose Sophorose 8099 7284 6927 7048 7210 7571 285 7676 6294 8184 7111 477 62 966 581 669 5837 3249 2777 23317 23332 24767 367 300 712 59 434 216 4905 182 759 141 702 1532 566 4464 160 179 116 691 14699 46389 648 9278 285 195 188 233 419 247 233 792 896 23 sorbitol Sorbitol 17893 20806 20220 19146 12025 15418 7388 18219 12733 20047 15616 6596 4167 7625 5607 7687 11458 13188 9805 9156 46526 22574 12258 2035 6786 106428 3875 4636 115689 64081 6802 1971 7996 13527 2794 13972 1779 1089 1103 15905 36299 9481 10609 28405 10204 19015 6236 8669 41490 4875 4153 6936 2900 1333 squalene Squalene 5122 4292 4546 4297 4713 3965 244 4831 3699 5296 5047 9490 12046 3006 2877 2471 3571 1872 12906 1806 2758 2858 6805 11839 7047 1087 9942 4818 1216 2156 6018 7269 2829 2022 4207 18225 11943 5529 11506 32188 2218 1248 9483 1977 6447 3397 15542 2684 956 1696 2806 12195 7553 3654 stearic acid Stearic acid 667074 663167 615233 574879 630380 612305 649774 669663 687350 748603 604891 349371 1004340 465113 699109 565100 754852 558266 729298 898160 821848 1583815 736336 536390 674622 746932 832965 378163 724654 844725 660161 795411 575182 677216 850263 765451 2010740 1525617 1156918 1077341 675558 719574 791253 1594737 865841 1221227 999257 1602661 507515 869429 1338272 680503 641623 1693415 succinic acid Succinic acid 147447 148149 147534 129898 138262 134919 2006 163833 162568 167880 149345 33299 1935 31272 9874 64135 390402 69916 121286 795120 91206 21751 299535 2704 1166 674751 126553 175775 311600 667930 260833 2547 31540 16231 1653 271563 747 998 1020 60085 1147221 52631 30337 40189 29653 8920 287774 499866 525239 310901 95552 619092 8535 2113 sucrose Sucrose 2824 3150 2684 2477 2586 2798 144 2895 2592 2824 2616 88 214 262 362 732 700 314 156 14664 15323 8958 789 151 194 48 387 14 70195 1139 548 20 334 2207 210 651 38 143 124 1110 4156 22932 1905 1371 433 523 14 1289 159 54 642 500 244 41 tagatose D-Tagatose 616 642 704 687 735 865 166 769 702 1058 627 413 77 367 762 763 831 1702 111 1443 504 851 477 257 101 1717 92 167 365 1107 236 454 1333 1220 142 402 90 143 81 602 331 614 376 479 568 216 256 836 235 113 151 394 226 57 taurine Taurine 2290 3104 2149 7530 1461 2166 260 3799 2967 4668 2852 7307 83791 1656 32048 8521 9708 46525 13171 566 1238 658 22643 7917 3032 297 1078 22653 722 740 21638 1254 499 31857 496 5066 15079 435 655 788 326 3185 3532 1402 61855 81065 394 5259 3681 4105 4651 3550 364 1222 threitol Threitol 2183 2360 2456 2102 2409 2286 583 2580 2469 2534 2277 2054 2240 2390 3756 4944 5408 5709 3294 1198 844 567 2245 758 2342 3586 1092 786 7078 3273 6007 746 2040 4913 89 1716 6189 88 632 4515 1852 1362 3119 740 4952 2478 876 7861 5533 958 115 2112 1595 6531 threonic acid Threonic acid 473 764 764 561 679 729 5400 879 741 999 754 437 1757 562 1483 729 903 2926 165 660 661 220 658 127 189 888 146 171 1006 760 648 299 407 3190 263 279 329 39 174 507 474 479 275 727 269 171 294 757 1656 80 454 420 94 238 threonine Threonine 75401 71845 77753 65609 75287 78292 50858 90946 86581 81099 72463 67526 66331 122781 75490 75291 72412 96259 60866 62665 54812 70312 23264 65450 78997 197788 108021 66230 197021 213970 110177 55723 114094 62238 23471 73445 21273 78249 70263 26322 53058 63492 16553 66635 23917 17170 203617 161800 250536 94690 77728 124836 85693 39842 thymidine Thymidine 1701 1083 1532 858 397 429 163 512 745 854 1672 3711 5245 5635 9303 7861 2998 5461 8444 546 244 199 1256 3527 1294 158 2236 5448 454 110 2773 723 1989 8307 454 6828 1896 424 854 2111 566 398 1849 262 6315 9591 1435 3663 504 3992 2914 242 3766 3252 thymine Thymine 12373 12297 12802 10105 10507 10641 407 13396 11751 12502 12217 31150 7157 18958 14003 18266 5203 2690 14915 3700 5555 2207 6410 15976 4193 6995 9842 8256 8643 5425 9065 7208 18593 9491 26664 21253 18265 14754 13634 8420 6339 3647 18573 2309 18803 18346 8660 10437 10010 19961 21437 8020 23000 7728 tocopherol acetate Tocopherol acetate 45120 38239 39001 40363 39796 39661 185 39951 37447 41228 39645 39071 54964 2622 59876 41779 34994 24100 40021 36869 27068 16482 45961 86462 71298 53168 74703 62986 29186 41651 33479 11034 12604 22069 26225 75164 75825 41937 80080 14252 35578 30645 97885 6493 56690 28665 7002 58630 32270 16744 11976 159405 52522 70847 tocopherol alpha- alpha-Tocopherol 217284 194615 175827 191077 201259 191523 6018 196053 194677 213258 178023 218828 346678 68 331050 337035 250327 210987 328343 116849 151172 120586 258852 319070 244735 173628 237161 123251 205724 273768 296355 378248 214304 265790 108344 305943 437774 111636 306726 689879 199964 141722 568871 23167 354149 99584 630377 294560 193343 63838 50130 332020 386026 310443 tocopherol beta- beta-tocopherol 421 409 443 307 348 436 94 422 385 449 354 315 775 62 370 372 402 275 492 200 185 142 497 669 503 267 533 357 325 369 150 613 273 350 933 1062 596 526 949 1433 183 274 1038 114 725 418 826 276 187 615 423 481 690 266 tocopherol delta- delta-Tocopherol 3990 4264 2371 4932 4489 4632 69 4704 3609 4574 4570 5375 7231 2919 2677 3736 2937 1405 6989 1783 2830 1505 4994 6915 5960 1932 5536 2861 2036 3066 5166 7065 2347 3023 10757 8522 5996 4680 5705 23281 1016 1122 10923 2284 7727 7644 11394 2923 1766 10160 9228 9128 6623 3831 tocopherol gamma- gamma-Tocopherol 13755 11893 11932 12633 12227 12219 201 13052 12004 12995 11110 20074 26204 338 8079 8277 7065 5220 26275 4708 4259 3674 21532 26383 22595 3728 22164 12360 3958 5098 21805 17505 5189 5464 25387 29784 20989 17431 24238 47885 4769 3475 44844 5787 27549 17098 29450 4777 3023 27054 21967 36973 26859 8045 trans-4-hydroxyproline trans-4-Hydroxyproline 16904 16223 17407 16226 15204 14894 24344 14381 15330 11790 15460 14427 4823 8402 12276 9649 7907 15947 25907 9199 6464 6179 21688 4412 6927 11592 6729 4486 14032 9861 15261 10263 14917 4438 10273 8814 2420 7935 1830 12835 7643 11276 39329 14121 29434 10119 21386 11517 10261 11544 12938 38188 20664 3750 tryptophan Tryptophan 128743 142442 127156 147034 152793 149350 99381 138663 149010 143303 113939 369851 122945 212494 65406 213923 13162 360878 469614 123898 168108 158564 14088 74229 250748 8923 349720 136460 127000 185267 35537 309136 54189 201196 26581 131378 34635 99084 114687 35356 109741 159124 11260 152378 14363 12388 216876 4930 124468 78093 70547 275434 238630 56966 tyramine Tyramine 271193 155569 289362 254246 213905 257040 53694 213585 257449 264641 265952 453334 174793 579064 335397 627609 472761 17483 715116 632465 549344 641361 1297191 710098 274022 58706 788670 334577 120943 55215 656465 1013652 580659 88633 481051 226545 431158 406070 175343 1566120 508080 540316 824016 627680 485585 304749 53630 264860 471798 130296 861611 50641 552021 272899 tyrosine Tyrosine 244026 212978 247499 280214 274641 293905 101524 308235 302157 322936 208067 264971 442389 232117 304415 139069 154927 529072 127581 33178 51828 16446 57851 304044 557681 351601 193458 503804 476611 417788 310473 159420 212528 345162 127915 288457 158597 284364 386329 179249 46449 30466 90939 32645 86454 77931 350928 254611 305077 400562 128258 402890 160180 267188 tyrosol Tyrosol 1347 1287 1288 1200 1255 1273 75 653 1263 938 1160 901 2118 967 2740 1379 921 575 1187 85 325 196 999 7633 2011 169 2096 6316 205 184 1348 2270 1762 1279 2699 932 3629 1874 1318 5071 149 593 2331 133 2826 3887 865 474 631 12573 2355 2610 2227 28303 UDP-glucuronic acid UDP-glucuronic acid 4199 2620 1398 2990 1434 2454 135 1526 1343 3396 1285 3859 2142 3097 956 7892 6490 2686 3891 6413 5127 6522 1201 2482 3465 2887 2348 1305 1770 3629 1684 613 1542 1120 813 2965 441 165 2485 926 6317 8749 5241 2943 3617 575 1017 5393 2187 433 566 3354 3371 68 uracil Uracil 44103 46378 45121 40078 43598 41442 501 50847 46291 48292 42260 138994 65325 77831 50322 31623 12248 24862 37186 6220 8907 2059 11246 42514 26029 19215 45075 27318 25287 18333 72401 23675 63515 27434 67704 62732 49155 36544 52731 9940 14293 1705 53005 8616 59768 54705 31105 25415 41322 45241 49924 32961 56598 17075 urea Urea 353676 392463 310046 318745 448216 38559 1021936 59893 99415 465808 361048 7603 431115 397062 569777 688168 1144344 464804 8826 406501 461250 394011 754272 10732 3422 7114 13480 243308 103097 4953 383076 108569 10707 493794 4695 134185 663336 4676 22561 651118 451930 777638 439517 376288 156749 293813 4792 545254 898314 4851 356070 123386 3626 445038 uric acid Uric acid 1057 1064 1008 1032 915 1009 4695 1145 1052 1173 913 1840 10572 2159 2763 679 359 1888 226 289 114 934 818 1085 169 319 240 764 482 509 1367 1386 1452 8276 3066 4372 1541 1057 2561 346 99 1306 167 137 132 225 632 155 4061 1894 1519 844 1268 284 uridine Uridine 2421 2698 2081 2203 2099 2524 448 2562 2667 2870 2715 12525 4838 6625 1117 6559 2113 1510 6994 2128 2124 2194 2551 5404 3000 1897 675 8308 1940 2911 1718 1565 1526 1022 3106 17707 2291 1442 2164 8848 3402 6462 3404 3847 14077 11877 1575 2337 1933 2013 754 3566 7620 2439 urocanic acid Urocanic acid 1916 2265 2132 1654 1277 2219 179 2422 2129 2546 2192 479 821 3818 1354 580 697 2819 909 118 303 70 166 2430 2057 218 4251 2426 860 849 3542 391 2151 1804 838 2194 465 2503 2887 1673 80 221 245 111 109 201 3145 225 749 182 1691 2749 3123 2059 valine Valine 379326 377563 390402 383995 305952 307998 382474 337206 303947 339671 426388 361590 568352 523193 511568 280864 209002 561097 234359 165143 185520 234967 133982 692787 310478 364171 269541 801602 334041 291084 449153 518451 427556 331087 128929 440981 398668 580943 431427 138563 107648 182760 51862 220954 103526 71800 515744 293863 609491 546229 526229 434329 441091 549451 vanillic acid Vanillic acid 1533 1831 1169 1663 1724 1612 176 1392 1642 1885 1520 4688 1258 1794 1918 3256 1659 2340 3326 460 1019 300 1891 376 3285 1712 2462 353 716 1483 2742 898 1622 2198 484 1847 452 245 349 2610 793 321 2622 552 2309 848 938 2906 273 247 785 2153 970 152 xanthine Xanthine 13341 14966 14848 12744 13497 14950 241 17615 15137 16879 16026 62405 27686 22077 4796 10051 2478 7619 22444 237 1211 329 4704 12315 8273 562 9625 10427 1072 957 17075 5741 16117 7219 28034 19367 14636 13170 13386 3035 1765 331 2851 3892 3643 5079 6550 3054 6946 13218 5442 8284 24151 2319 xylitol Xylitol 2776 3005 2669 1779 1611 3614 4949 3653 4453 434 4267 7244 2440 2912 5883 1463 5221 7854 1602 9068 2923 2212 2700 2062 10459 7484 5968 1446 17548 14376 4986 1778 2792 9225 1825 2824 1437 1154 1749 3651 4877 7067 1601 5803 2275 1488 6655 5732 2486 1873 4158 12302 3702 733 xylonic acid isomer 1038 917 976 905 579 450 160 780 834 771 648 1359 621 453 940 1324 1639 1175 251 829 839 948 952 1480 389 577 348 149 1305 742 1275 3126 1512 1178 5446 670 202 617 828 1252 517 779 2010 723 1886 1119 330 953 1547 595 242 937 1586 105 xylose Xylose 464895 498422 481031 447498 486916 459656 5538 521059 497778 533727 478665 692318 44891 426134 150091 952552 186696 232430 241265 184226 54933 36560 58197 96877 451185 656758 313592 36571 100386 138037 19377 35004 391022 147592 79819 449322 60334 32879 230226 52135 58984 77542 665427 23803 196646 38781 173388 194684 47196 120936 26021 171094 288578 25460 xylulose NIST Xylulose 3223 4838 4526 4174 5112 2686 1034 4917 4214 3901 4828 5278 1508 5447 2730 15751 2580 3415 2363 9407 8104 7234 2989 1495 5553 6814 3551 379 3296 2604 539 465 5969 3786 3185 4846 621 285 1945 676 5380 6827 3493 4132 1206 647 2608 1728 802 1551 733 1807 2782 126