Metabolite_name RefMet_name MPIIB.2949 MPIIB.7138 MPIIB.2072 MPIIB.3365 MPIIB.3660 MPIIB.4132 MPIIB.7424 MPIIB.4138 MPIIB.0898 MPIIB.9763 MPIIB.2304 MPIIB.2872 MPIIB.3319 MPIIB.3768 MPIIB.4755 MPIIB.7717 MPIIB.0560 MPIIB.2902 MPIIB.2981 MPIIB.3772 MPIIB.4380 MPIIB.5074 MPIIB.5431 MPIIB.5969 MPIIB.6037 MPIIB.6114 MPIIB.6606 MPIIB.7374 MPIIB.7468 MPIIB.7816 MPIIB.8308 MPIIB.8510 MPIIB.8814 MPIIB.9322 MPIIB.9798 MPIIB.0523 MPIIB.4312 MPIIB.4981 MPIIB.9818 MPIIB.0240 MPIIB.3787 MPIIB.4243 MPIIB.6068 MPIIB.7049 MPIIB.8512 Factors - GROUP:case | TIMEPOINT:BL | REGION:MAK | GENDER:F GROUP:case | TIMEPOINT:BL | REGION:MAK | GENDER:F GROUP:case | TIMEPOINT:BL | REGION:MAK | GENDER:M GROUP:case | TIMEPOINT:BL | REGION:MAK | GENDER:M GROUP:case | TIMEPOINT:BL | REGION:MAK | GENDER:M GROUP:case | TIMEPOINT:BL | REGION:MAK | GENDER:M GROUP:case | TIMEPOINT:BL | REGION:MAK | GENDER:M GROUP:case | TIMEPOINT:M06 | REGION:MAK | GENDER:F GROUP:case | TIMEPOINT:M06 | REGION:MAK | GENDER:M GROUP:case | TIMEPOINT:M06 | REGION:MAK | GENDER:M GROUP:control | TIMEPOINT:BL | REGION:MAK | GENDER:F GROUP:control | TIMEPOINT:BL | REGION:MAK | GENDER:F GROUP:control | TIMEPOINT:BL | REGION:MAK | GENDER:F GROUP:control | TIMEPOINT:BL | REGION:MAK | GENDER:F GROUP:control | TIMEPOINT:BL | REGION:MAK | GENDER:F GROUP:control | TIMEPOINT:BL | REGION:MAK | GENDER:F GROUP:control | TIMEPOINT:BL | REGION:MAK | GENDER:M GROUP:control | TIMEPOINT:BL | REGION:MAK | GENDER:M GROUP:control | TIMEPOINT:BL | REGION:MAK | GENDER:M GROUP:control | TIMEPOINT:BL | REGION:MAK | GENDER:M GROUP:control | TIMEPOINT:BL | REGION:MAK | GENDER:M GROUP:control | TIMEPOINT:BL | REGION:MAK | GENDER:M GROUP:control | TIMEPOINT:BL | REGION:MAK | GENDER:M GROUP:control | TIMEPOINT:BL | REGION:MAK | GENDER:M GROUP:control | TIMEPOINT:BL | REGION:MAK | GENDER:M GROUP:control | TIMEPOINT:BL | REGION:MAK | GENDER:M GROUP:control | TIMEPOINT:BL | REGION:MAK | GENDER:M GROUP:control | TIMEPOINT:BL | REGION:MAK | GENDER:M GROUP:control | TIMEPOINT:BL | REGION:MAK | GENDER:M GROUP:control | TIMEPOINT:BL | REGION:MAK | GENDER:M GROUP:control | TIMEPOINT:BL | REGION:MAK | GENDER:M GROUP:control | TIMEPOINT:BL | REGION:MAK | GENDER:M GROUP:control | TIMEPOINT:BL | REGION:MAK | GENDER:M GROUP:control | TIMEPOINT:BL | REGION:MAK | GENDER:M GROUP:control | TIMEPOINT:BL | REGION:MAK | GENDER:M GROUP:control | TIMEPOINT:M06 | REGION:MAK | GENDER:F GROUP:control | TIMEPOINT:M06 | REGION:MAK | GENDER:F GROUP:control | TIMEPOINT:M06 | REGION:MAK | GENDER:F GROUP:control | TIMEPOINT:M06 | REGION:MAK | GENDER:F GROUP:control | TIMEPOINT:M06 | REGION:MAK | GENDER:M GROUP:control | TIMEPOINT:M06 | REGION:MAK | GENDER:M GROUP:control | TIMEPOINT:M06 | REGION:MAK | GENDER:M GROUP:control | TIMEPOINT:M06 | REGION:MAK | GENDER:M GROUP:control | TIMEPOINT:M06 | REGION:MAK | GENDER:M GROUP:control | TIMEPOINT:M06 | REGION:MAK | GENDER:M 10-heptadecenoate (17:1n7) 10Z-Heptadecenoic acid 1.0777 0.6144 1.7923 1.3285 0.4412 0.7158 1.3308 0.5697 0.8212 6.7149 1.0515 1.7307 1.6635 2.4573 0.9175 0.4977 1.2605 0.7181 0.5205 0.3835 0.8638 0.8099 0.8657 4.6837 1.4910 0.3133 1.1782 2.3578 0.3768 1.5637 1 2.9929 3.5056 0.7394 0.7074 1.1054 0.4584 1.8174 0.7511 1.1067 0.6869 6.7859 0.7597 1.0825 0.7234 10-nonadecenoate (19:1n9) Nonadeca-10Z-enoic acid 1.3608 0.8352 1.9017 1.9262 0.2411 0.4013 1.4882 0.8052 0.7698 12.2188 1.7686 1.2418 1.5474 2.0287 0.9383 0.5687 1.5792 0.5568 0.4332 0.3078 0.7958 0.7275 1.0193 4.8144 1.7142 0.2333 0.9333 2.0352 0.2431 1.8301 1.0809 3.5180 2.7454 0.4270 1 0.8977 0.4631 1.6664 0.9261 1.0321 0.6620 5.7233 0.6352 1.0109 0.9891 10-undecenoate (11:1n1) 10-Hendecenoic acid 0.5217 1.3198 0.8695 1 0.4809 0.2947 0.9027 1.0435 0.7685 3.0186 0.9582 0.4651 1.0738 1.6710 1.1072 1.4908 0.8120 2.1230 0.2947 0.5841 1.1539 1.9456 0.8416 1.9244 1.5857 0.2335 0.5536 1.5698 2.5899 3.5299 2.3344 5.0612 1.2961 0.2828 3.5571 1.2037 0.3054 1.0742 0.5652 0.9565 0.3609 2.6586 0.2842 0.7200 0.3686 1-(14 or 15-methyl)palmitoyl-GPC (a17:0 or i17:0)* 0.8433 0.7635 1.7867 2.5847 0.6385 0.0949 1.3077 0.5391 0.5612 0.8261 0.0949 1.7754 1.1903 1.2739 1.6293 0.0949 1.1741 0.9231 1.1603 2.2456 0.7132 0.7563 0.2482 2.2592 1 0.8204 0.9061 2.0188 1.8886 0.8128 1.6828 2.9170 0.5708 0.4555 1.0939 0.3634 1.8272 1.5486 1.1663 0.7778 0.3046 0.4504 0.9391 1.8848 1.4924 1_2-propanediol 1,2-Propanediol 1.0492 1.0145 0.8750 0.7135 1.7698 1.3027 2.8957 0.8616 1.0240 11.9387 5.2691 0.8356 0.8486 0.9102 1.1150 2.1126 1.3744 1.0442 0.7139 1 1.0255 1.2431 0.9426 0.9414 0.9855 1.1235 0.6798 1.1903 0.6674 0.9806 0.5893 0.9910 1.0550 0.8983 0.7989 2.8924 0.9779 1.3460 0.7830 0.7790 1.0843 1.1633 1.0398 0.8677 0.9339 1_3_7-trimethylurate 1,3,7-Trimethyluric acid 0.2222 0.2222 0.2222 0.2222 0.2222 1.1428 0.2222 0.2222 0.2222 0.2222 0.2222 0.2222 0.2222 0.2222 0.2222 0.2222 0.2222 0.2222 0.2222 1.0781 0.2222 0.2222 0.2222 0.2222 0.2222 0.2222 0.2222 0.2222 1.1912 0.9219 0.2222 0.2222 0.2222 0.2222 0.2222 0.2222 0.2222 0.2222 0.2222 0.2222 0.6414 0.2222 0.2222 1 0.2222 1_3-dimethylurate 1,3-Dimethyluric acid 0.8141 0.8141 0.8141 0.8141 0.8141 0.8141 0.8141 0.8141 0.8141 0.8141 0.8141 0.8141 0.8141 0.8141 0.8141 0.8141 0.8141 0.8141 0.8141 2.5900 0.8141 0.8141 0.8141 0.8141 0.8141 0.8141 0.8141 0.8141 1.1234 0.8766 0.8141 0.8141 0.8141 0.8141 0.8141 0.8141 0.8141 0.8141 0.8141 0.8141 0.8141 0.8141 1 0.8141 0.8141 13-HODE + 9-HODE HODE 1 0.5018 0.6312 1.1422 0.5535 1.2218 0.9490 0.6507 1.0056 0.5912 0.5039 1.0601 1.0085 1.3019 0.5826 1.2110 0.7654 0.5579 1.1282 0.9349 1.7978 1.4563 1.1644 1.1193 0.5323 1.0731 1.6448 0.5211 1.3749 0.8242 0.3832 1.1569 1.3344 1.1433 0.4217 0.9218 1.4376 0.6873 0.6430 0.7630 5.7158 2.4325 1.3107 0.9944 0.3051 13-methylmyristic acid Isopentadecylic acid 1.1675 0.9996 1.6529 1 1.4224 0.8531 1.1929 1.0004 0.9658 2.0722 1.0272 1.3492 0.9410 1.3546 0.9367 0.9669 1.1605 0.9194 0.7002 0.7794 0.9108 0.9337 1.0884 1.5247 1.0503 0.7275 0.9506 1.1298 0.8724 1.7904 1.1276 1.8377 1.7113 0.8767 0.8889 1.0492 0.8246 1.1125 1.1198 0.8946 0.3698 1.7505 0.8710 0.8616 0.9814 1_5-anhydroglucitol (1_5-AG) 1,5-Anhydrosorbitol 1.0595 0.4669 1.3323 0.8345 0.8497 1.7516 1.0511 0.7700 1.6195 0.8213 0.4488 1.0263 0.9376 0.7909 0.6565 0.9789 1.5267 1.1430 0.8096 1.1881 1.0213 0.7547 1.1892 1.0085 0.7104 0.9081 1 1.5873 1.2229 1.9931 0.3699 1.4570 0.4193 1.3813 0.8373 0.8935 0.7526 0.9552 0.9915 1.3666 1.8576 0.7012 1.7996 1.2275 1.2887 15-methylpalmitate (isobar with 2-methylpalmitate) 15-Methylpalmitic acid 1.0453 0.8287 1.2193 0.7972 0.6876 0.8422 1.2960 0.9126 0.9717 4.5490 0.8223 0.9754 1.0246 1.2682 0.8610 0.7733 1.4489 0.7140 0.5003 0.6439 0.8690 1.1789 1.1676 1.6357 0.9488 0.8883 1.0739 1.2354 1.0127 1.2595 0.7802 1.8693 1.4360 0.5759 1 1.0805 0.6652 1.3238 1.0395 1.0729 0.6129 1.9110 0.8807 1.1696 0.7772 16a-hydroxy DHEA 3-sulfate 3beta,16alpha-Dihydroxyandrostenone sulfate 0.9049 1.1099 0.7798 2.0095 2.2378 4.2851 0.1001 2.5087 10.9814 0.0778 1.0262 2.2418 0.5105 1.5815 1.2290 2.4924 4.8265 1.7763 0.7819 0.1597 0.6639 0.8313 0.8901 0.3750 0.5157 1.4524 0.1478 0.2280 0.5912 1.1453 1.1824 0.3553 0.1886 1.4934 1 0.3739 1.4844 1.1845 1.8481 0.2010 5.1947 0.1763 1.2665 0.4269 0.7786 16-hydroxypalmitate Juniperic acid 1.1370 0.9926 0.9768 0.9145 1.0148 1.1794 1.2150 1.0059 0.7757 3.0105 1 0.9548 1.2786 0.9974 0.5840 0.8685 1.0550 0.8911 1.0317 0.6964 0.8414 1.1654 0.9921 1.5252 1.1852 0.7847 1.3975 0.9963 0.9564 1.0398 1.0717 1.0439 1.4933 0.8162 0.8558 0.9545 0.7426 0.9789 1.0026 0.7236 0.7783 2.0878 1.1444 1.0211 1.1164 1_7-dimethylurate 1,7-Dimethyluric acid 0.1944 0.1944 0.1944 0.1944 0.1944 0.4011 0.1944 0.1944 0.1944 1.1648 0.1944 0.1944 0.1944 0.1944 0.1944 0.1944 0.1944 0.1944 0.1944 2.1865 1.1688 0.4033 0.1944 0.1944 0.1944 0.1944 0.1944 0.1944 1.8917 0.8312 0.1944 0.1944 0.1944 0.1944 0.1944 0.1944 0.1944 0.1944 0.1944 0.1944 0.1944 0.1944 2.5417 0.8352 0.1944 17-methylstearate Xi-17-Methyloctadecanoic acid 1.2312 0.9967 1.1564 1.0445 0.6382 0.6145 1.3019 0.8253 1.0033 4.7534 0.9813 1.1648 0.9748 1.4461 1.0837 0.7133 1.0305 0.5084 0.4505 0.5616 0.8468 1.2635 0.5675 1.7002 1.1517 0.6977 1 1.1937 0.7907 1.2602 1.0537 1.6885 1.7551 0.8666 0.9127 0.7491 0.9583 1.6266 0.8684 0.9536 0.6728 1.9337 0.8713 1.0128 1.0775 1-arachidonoylglycerophosphocholine (20:4n6)* LPC 20:4 0.5359 0.6891 0.9325 1.3553 0.5678 0.8774 0.8423 1.0170 1.4551 0.6268 0.3993 1.0100 0.7900 0.6537 0.6874 0.4803 1 0.9979 1.2672 1.8426 1.3765 0.8640 0.3444 1.8971 0.6322 1.0754 1.1760 1.8231 1.3903 1.0705 0.6979 1.8572 1.2731 0.9143 0.8656 0.7290 1.2900 1.0738 0.9688 1.0930 1.0829 0.9969 2.0689 1.0021 1.0218 1-arachidonoylglycerophosphoethanolamine* LPE 20:4 0.7207 0.4759 1.1552 0.6422 1.2086 0.6611 1.5201 0.7811 1.4270 1.3747 0.4320 1.3986 0.6124 1.3624 0.5457 1.0584 1.3845 0.8665 0.6006 0.9072 2.0714 1.1390 0.2331 1.6543 0.8281 0.8406 1 1.5000 0.9043 1.9749 0.8691 1.5052 1.8904 0.5183 0.9639 1.0308 0.8757 1.0962 0.9304 0.8562 1.2534 1.9487 1.0345 1.2203 0.9692 1-arachidonoylglycerophosphoinositol* LPI 20:4 1.2131 0.4973 0.7269 0.4050 0.9996 1.3204 0.8835 1.1941 2.0525 1.6988 0.9955 0.9859 0.4665 0.9985 0.8558 0.9584 1 1.3624 0.5991 1.2689 1.0155 1.1444 0.8366 1.4350 0.5481 0.5209 0.7357 1.3569 2.1658 3.0834 0.7376 1.6563 1.5806 1.0015 1.8452 0.8680 1.1244 0.3763 0.8740 1.8395 0.4288 4.2454 0.4211 1.1836 1.4417 1-arachidonoylglyercophosphate 1.4938 0.3010 0.4682 0.4722 0.6445 0.6794 0.9648 1.8926 1.2604 1.0352 0.4558 1.5594 0.6363 0.7080 1.3951 0.9301 1.3658 1.0872 0.6068 0.8230 1.3772 1.0742 0.3836 0.9368 0.4170 1 1.1035 1.3650 1.7633 0.9545 0.7626 1.3626 1.8604 0.8587 1.4918 1.4821 1.2763 0.8828 1.3574 0.7134 0.3885 2.4045 1.0787 0.6096 1.3819 1-arachidoylglycerophosphocholine (20:0) LPC 20:0 1.1303 1.2011 1.6585 2.2387 0.7221 1.4160 0.8718 0.9745 1.7820 0.2803 0.1767 0.7633 0.8360 0.8484 0.6423 0.5798 0.4894 0.7661 2.2363 0.5884 1.9978 0.5053 0.1767 1.3091 1.2048 0.8697 1.6874 0.9840 1.8198 1.2344 0.2643 1.8719 1.1199 0.8633 0.3752 1.2089 1.4861 1.0160 1.6145 0.2834 2.1298 0.4125 1.5969 0.4661 2.0589 1-dihomo-linoleoylglycerophosphocholine (20:2n6)* 0.6352 0.6202 1.4208 1.1957 1.1466 0.9985 1.9006 0.7644 1.7999 1.0015 0.1294 1.1771 0.9734 0.4268 0.5788 0.3541 1.2548 0.7791 1.9761 1.4098 0.9006 0.5242 0.1294 1.7380 0.3212 0.5089 1.6537 1.4091 0.9619 1.0381 0.8810 1.2293 1.2696 0.7219 0.5729 0.8188 1.6079 1.2379 1.6369 0.5765 1.9772 0.8185 3.4044 0.4676 1.2860 1-docosahexaenoylglycerophosphocholine (22:6n3)* LPC 22:6 0.5039 0.7338 0.9103 1.2618 0.8898 0.6616 1.1296 1.1249 0.8756 0.9230 0.4589 1.2826 0.8035 0.8973 1.1683 1 1.0629 0.7430 1.3072 2.1384 1.4556 1.0113 0.3554 1.3881 0.6579 0.7496 1.1288 1.4220 1.2872 0.8760 0.8710 2.5014 1.9237 0.8085 0.9694 0.7812 2.8034 1.4536 1.5424 0.9977 0.8090 1.5869 1.9081 0.7238 1.0023 1-docosahexaenoylglycerophosphoethanolamine* LPE 22:6 0.6407 0.5410 0.8604 0.6080 1.6263 0.4932 1.9046 1.1387 0.9045 1.7968 0.6031 1.6473 0.6793 1.3670 0.8401 1.6952 1.6759 0.6195 0.5524 1 1.8617 1.5911 0.2496 1.5441 0.7866 0.7172 0.8900 1.2858 0.8676 1.3144 0.8278 1.8915 2.4757 0.4468 1.2460 0.9786 1.7084 1.5384 1.0813 0.6408 0.8190 3.6295 1.0214 1.0755 0.8004 1-docosapentaenoylglycerophosphocholine (22:5n3)* 0.3636 0.5652 1.1720 1.2292 1 0.4822 1.1132 0.6332 0.9984 1.0136 0.2010 0.9813 1.0016 0.6242 1.2784 0.4807 0.9578 0.5791 1.0511 2.7697 1.0372 0.9081 0.3245 2.5411 0.6542 0.8289 1.3537 1.2120 1.3776 0.8534 1.0921 2.2505 0.9094 0.6206 0.6843 0.7732 1.9527 1.2261 0.7454 0.9469 1.1375 1.0899 1.5411 1.6606 1.0998 1-docosapentaenoylglycerophosphocholine (22:5n6)* 0.1179 0.5262 0.9726 1.3624 0.5877 1 0.3620 0.5505 1.4374 0.7793 0.1179 0.4415 0.3758 0.9240 0.4772 0.5562 2.3939 1.5777 1.3316 1.7325 1.3028 1.2347 0.1179 0.8014 0.3135 0.6497 2.9195 2.9404 0.9975 1.0025 0.8371 2.3391 2.1877 1.5854 0.8495 0.5818 1.1699 1.1372 1.7226 1.4984 1.3680 1.2421 2.5032 0.9151 0.5194 1-eicosapentaenoylglycerophosphocholine (20:5n3)* LPC 20:5 0.4591 0.7180 1 0.8451 1.1124 0.6330 2.0960 0.8996 1.0548 1.4588 0.1543 1.3895 0.9724 0.8439 1.3508 0.3396 0.8112 0.3383 0.8859 1.6700 1.4986 1.0301 0.2254 4.5192 0.6768 0.8885 0.8358 1.1845 1.8008 1.6923 1.5461 4.6070 0.9392 1.0154 0.8126 0.8222 4.2843 3.4126 0.9846 0.6952 0.5963 2.1600 1.7194 3.4226 1.1941 1-eicosapentaenoylglycerophosphoethanolamine* LPE 20:5 0.6044 0.1865 1.3348 0.1865 2.7008 0.1865 4.9769 0.5102 0.5691 2.5485 0.1865 2.3042 0.6397 1.0276 1.6416 0.3241 0.5009 0.1865 0.1865 0.9046 2.1461 0.8974 0.1886 2.8065 0.2320 0.4563 1.5135 0.5522 0.8208 2.8365 1.7940 3.5961 0.7533 0.5775 1.0954 0.7435 3.0262 3.2491 1.2080 0.3341 0.2607 6.1509 0.9724 7.6344 1.1824 1-eicosatrienoylglycerophosphocholine (20:3)* LPC 20:3 0.5149 0.6800 1.6981 1.4800 0.6688 1.4559 0.7971 0.5043 1.9584 0.6638 0.1729 1.0920 0.8498 0.5195 0.4228 0.3740 1.2471 0.6740 1.2302 2.0340 0.9766 1 0.1584 2.1961 0.4511 0.9907 2.5011 1.7739 1.1087 1.1319 0.8211 1.0420 1.6025 0.9347 0.6535 0.4262 0.9191 1.3710 1.2944 1.1144 0.9590 1.1216 1.4049 1.2766 1.0410 1-eicosatrienoylglycerophosphoethanolamine* LPE 20:3 0.6340 0.4779 1.3707 0.3147 1.1495 0.8268 1.1376 0.9098 2.0017 1.0319 0.1948 2.1800 0.5754 0.9681 0.7246 0.6565 1.3329 0.8172 0.3838 0.9223 1.3491 1.0087 0.1983 1.2840 0.3400 1.1883 1.2291 1.7983 0.5458 1.3176 1 0.5750 1.4472 0.7980 0.8383 0.4444 0.9425 1.8154 1.2826 0.8514 1.5218 1.6850 1.3082 1.8011 1.1888 1-eicosenoylglycerophosphocholine (20:1n9)* LPC 20:1 0.6173 0.8377 1.3504 2.3754 0.2637 1.6277 0.9942 1.0532 2.2745 0.6143 0.1557 0.7067 1.0058 0.7209 0.1557 0.4048 0.9039 1.0345 2.5966 1.1469 1.1710 0.5859 0.2984 2.1883 0.5002 1.0961 0.7129 1.7418 1.7080 1.1166 0.5485 2.1471 0.9627 0.9664 0.6305 0.9375 1.5453 1.2619 1.5243 0.8378 2.8000 0.4274 2.4964 0.6128 1.5666 1-linolenoylglycerophosphocholine (18:3n3)* LPC 18:3 0.8996 0.8030 1.1919 0.7003 1 0.9721 1.9457 0.6527 1.4161 1.5769 0.0224 1.4539 0.4881 0.5757 0.9673 0.1738 1.2800 0.3678 0.9474 1.2089 1.2033 0.8278 0.2340 1.8778 0.1436 1.3579 2.9854 1.2545 0.9576 2.3394 1.2300 0.9009 0.7415 1.4221 0.4969 0.4548 1.5718 1.2455 1.5204 0.5415 0.8635 1.0279 3.9233 1.8112 1.3555 1-linoleoylglycerol (1-monolinolein) MG 18:2 1.3944 1.6952 1.0513 1.7285 0.8163 0.6196 0.6788 0.0772 1.0750 0.0514 0.0884 4.7165 10.5832 1.6863 0.6451 0.0514 1.0036 0.6585 13.0459 1.5882 1.8922 0.6567 1.0027 0.6528 0.6162 1.1747 0.5507 1.2126 1.0853 0.0514 0.8596 0.9964 2.2283 0.6710 0.4695 0.0514 0.8224 1.7782 1.8374 0.2662 30.8736 0.6562 10.3278 0.0834 0.9973 1-linoleoylglycerophosphocholine (18:2n6) LPC 18:2 0.6687 0.7805 1.1395 1.1312 0.8759 1.4771 0.9464 0.7262 1.3112 0.7654 0.2518 1.1929 0.6682 0.7180 0.7621 0.8220 0.9207 1.1716 2.2485 2.1859 1.1113 0.6753 0.2576 1.1266 0.5912 1.2425 1.1311 1.2109 1.7489 1.0806 0.6975 1 0.9208 1.2146 0.5217 0.8912 1.9028 1.0536 1.9671 0.7963 2.0638 0.9077 2.4386 0.7204 1.1528 1-linoleoylglycerophosphoethanolamine* LPE 18:2 0.7783 0.4181 1.1078 0.4191 2.1461 0.8310 1.9332 0.5457 1 1.0363 0.1553 1.6199 0.3020 1.0888 0.6438 1.9653 0.8177 0.9907 1 1.7399 1.5175 0.8129 0.2073 0.5253 0.5365 1.1427 1 0.8428 1.1138 1.6792 0.5902 0.8495 1.0426 0.7676 0.5050 1.0063 1.3882 1.0260 1.7546 0.6713 2.6318 1.6609 1.6037 1.1522 0.9667 1-linoleoylglycerophosphoinositol* LPI 18:2 1.1459 0.3424 0.2678 0.2678 1.4033 2.7548 2.4921 1.3447 3.1285 5.1064 0.2678 0.4637 0.3927 1.1394 0.4482 1.3037 0.4538 1.0157 1.4794 1.0885 0.4677 0.2687 0.6974 0.8233 0.2678 0.2958 0.2678 0.9157 1.3461 1.3546 0.2678 0.6003 1.8660 1.0507 1 0.7240 0.5740 0.2678 1.9251 0.9153 0.6776 5.6403 0.9843 0.9673 1.5935 1-margaroylglycerophosphocholine (17:0) LPC 17:0 0.8944 1.0964 2.2944 2.1763 0.6724 0.6269 0.6684 0.7897 0.7334 0.4283 0.1182 1.7240 1.1836 0.9866 1.4048 0.3901 1.2267 0.8079 1.1658 1.8458 1.3680 0.7578 0.4111 2.5125 0.7451 0.8534 1 1.6355 1.5015 0.8706 1.3958 1.7534 0.9078 0.6523 0.9951 0.6562 1.9635 2.1114 1.3389 1.0134 0.7107 0.6324 1.7723 1.3236 1.1872 1-methyl-2-piperidinecarboxylic acid 1.6585 0.1464 1.6358 1.4440 1.0441 2.2306 0.7021 0.6418 1.0653 0.5687 0.5211 0.7419 1.5251 0.4084 0.4754 0.4674 0.2674 0.9323 0.2694 2.3000 1.7514 0.5816 1.6624 0.6529 0.5236 1 2.6798 1.9556 0.8550 3.7805 0.2365 0.8850 1.1292 0.8055 0.8136 1.9554 0.7358 0.9780 1.0220 2.3115 1.3326 3.0930 1.1369 1.1857 1.8424 1-methylhistidine 1-Methylhistidine 0.6946 0.3591 0.7753 0.5437 1.1701 0.8134 1.3512 0.5349 1.2014 0.9081 0.3591 0.6844 0.6551 0.6779 0.9258 1.8351 0.9914 0.9475 0.4985 1.1924 1.6865 0.6692 0.7569 0.9982 1.1858 0.8985 0.9264 1.7822 2.1504 1.1749 0.9970 1.0030 1.1138 0.4394 1.7032 1.0233 1.0018 1.2528 0.8275 2.1163 1.1371 1.9645 1.6577 1.5083 1.5888 1-methylurate 1-Methyluric acid 0.3821 0.0722 0.0722 0.1768 1.4405 2.4591 0.9856 0.4457 1.3396 6.2956 0.0722 0.3855 0.0722 0.0722 1.1613 0.0722 0.5595 0.4187 0.6262 2.1419 3.0243 1.8030 1.7087 0.8095 0.0722 0.0722 0.3451 0.5092 1.6471 3.0569 0.0722 0.0722 0.8711 1.6248 0.1116 0.0722 0.5739 0.0722 0.3810 1.7693 0.0722 1.1144 8.7721 12.4585 1 1-myristoylglycerophosphocholine (14:0) LPC 14:0 1.1436 0.8840 1.4240 0.8322 0.6959 0.9530 1.8464 0.9897 1.0103 1.2327 0.3541 1.2862 0.6746 0.5894 0.7019 0.2485 1 0.6329 0.9668 0.6835 1.3709 1.0097 0.5509 1.9080 0.3218 1.1872 2.2320 1.0668 1.0645 1.2193 0.8964 0.7208 0.9432 1.0975 0.6864 0.4242 1.0928 1.2862 1.0955 0.8040 0.5312 1.2387 1.9999 1.2660 1.2373 1-nonadecanoylglycerophosphocholine(19:0) LPC 19:0 0.8111 0.5671 1.4055 1.0391 0.1526 0.6889 0.6041 0.7947 0.8816 0.1526 0.1526 0.7715 1.5044 1.4542 1.0766 0.4726 0.7621 0.5679 1.2464 2.1733 1.2187 0.2477 0.2882 2.6191 1.3858 1.1327 1 1.3935 1.8102 0.5542 0.1779 1.7448 0.1526 0.9234 0.4321 0.5965 2.3407 1.8891 2.6582 0.1526 1.8991 0.3432 3.1981 0.6049 1.2251 1-oleoylglycerol (1-monoolein) MG 18:1 0.7979 0.5986 0.9797 1.5303 1.2837 0.7058 0.9334 0.2247 0.8492 0.3263 0.4088 1.8192 3.8837 1.4998 1.0518 0.0996 1 0.6559 2.0676 1.1510 3.1248 0.8408 1.0879 1.0321 0.2649 1.2149 3.1376 1.5152 0.7805 0.4179 1.2914 1.5627 1.4287 0.7213 0.5800 0.2171 0.8973 1.5466 2.9734 1.1632 4.6390 0.9679 2.4742 0.5104 0.6942 1-oleoylglycerophosphocholine (18:1)* LPC 18:1 0.5088 0.5824 1 1.2068 1.0133 1.2512 2 0.7368 1.4742 1.6764 0.2372 1.2495 0.7685 0.6709 0.8125 0.4181 0.9269 0.8857 1.7169 1.2724 1.0171 0.7963 0.5038 1.2685 0.5458 0.9921 1.7376 1.2637 1.0130 1.1997 0.6765 1.2609 0.8677 1.0446 0.5338 0.5989 1.2339 0.9667 1.3361 0.6438 1.4117 0.8218 2.2311 0.8099 1.0333 1-oleoylglycerophosphoethanolamine LPE 18:1 0.8081 0.2397 0.7735 0.5718 1.4013 1.3549 2.9707 0.6960 1.4763 2.5089 0.3218 1.8995 0.2655 0.2728 0.7442 1.3437 1.0599 0.7003 0.5891 1.2313 1.4731 0.9911 0.5025 0.8619 0.2359 1.3480 2.1042 1.3098 1 2.0291 0.8249 0.8521 0.8399 1.1124 0.7123 0.7762 1.8304 0.9800 3.2084 0.4724 2.0065 2.3377 1.2642 1.0200 1.0443 1-oleoylglycerophosphoglycerol* LPG 18:1 0.6362 0.6362 0.6362 0.6362 1.3567 0.6362 2.6318 0.8096 0.6362 3.5886 0.6362 0.6362 0.6362 0.6362 0.6362 0.6362 0.6362 0.6362 0.6362 0.6362 0.6362 0.6362 0.6362 0.6362 0.6362 0.6362 0.6362 3.6361 0.6433 0.6362 0.6362 0.6362 0.6362 0.6362 0.6362 0.6362 0.7900 0.6362 0.9483 1.2489 0.6362 0.6362 0.6362 0.9689 1.0311 1-oleoylglycerophosphoinositol* LPI 18:1 1.0234 0.1439 0.4534 0.1091 5.0815 1.2800 4.3521 0.2725 1.7137 6.0719 0.3445 1.7279 0.1091 0.8231 0.6966 1.6684 0.5664 1.3598 1 0.9766 0.7914 0.6123 1.2637 0.3578 0.1091 0.3194 0.6681 0.7283 2.0806 2.4863 1.6100 1.2566 1.1558 0.8062 1.0620 0.6775 1.1054 0.3448 2.1606 0.9276 0.6710 1.0374 0.7334 1.1482 1.1278 1-oleoylplasmenylethanolamine* LPE P-18:1 or LPE O-18:2 2.1084 0.2384 0.6202 0.5500 2.5364 0.4503 1.6593 1.1608 1.2203 0.7322 1 0.5596 0.4714 0.2826 1.6724 3.6690 0.8430 0.9430 0.7966 0.5865 0.9380 0.3763 0.9863 1.1859 0.1141 0.5357 1.3965 1.5560 2.5933 1.5649 2.2415 0.7864 1.2958 1.4045 1.3919 1.6986 1.0255 0.4038 2.2623 0.1141 0.9940 1 1.3191 1.4702 0.7968 1-palmitoleoylglycerophosphocholine (16:1)* LPC 16:1 0.4185 0.8717 1.0738 1.4734 1 1.3008 4.1967 0.9606 1.6157 3.0784 0.1621 1.1361 0.7498 0.8254 0.6832 0.1826 0.8392 0.7134 1.2104 0.7185 1.2486 1.0374 0.4206 2.8013 0.4267 0.9736 2.8042 2.1123 1.0457 1.2526 0.5607 1.6128 0.9771 0.6505 0.5755 0.6627 1.0229 1.4569 1.1229 1.5726 0.8363 0.9409 2.2472 1.4217 0.8320 1-palmitoylglycerol (1-monopalmitin) MG 16:0/0:0/0:0 0.4677 0.9419 0.8043 2.8238 1.9829 0.6201 0.9949 0.6822 0.7096 0.7903 0.5462 2.6241 3.3310 0.9458 0.8836 0.8393 0.5897 0.9509 3.3494 1 3.1744 1.3882 1.2079 1.0745 0.8189 0.7190 5.1465 1.6106 0.6087 0.6337 3.0065 2.8921 1.3457 0.7945 1.2027 0.4930 1.0051 1.0724 2.8632 1.0167 3.4699 0.7956 3.2734 0.8686 1.1383 1-palmitoylglycerophosphate LPA 16:0 1.1203 0.7339 0.3834 0.3685 0.9767 0.6673 1.6128 1.0407 1.2103 0.8048 0.4042 2.0454 0.1732 0.8527 0.7009 1.8986 1.6509 1.7417 0.2623 0.9401 1 0.7692 0.9239 0.9271 0.5163 1.4537 0.7005 0.7582 1.4401 1.4764 0.7423 1.0058 1.8960 0.9593 1.3915 1.4981 1.5403 1.1856 2.0252 0.6710 0.2971 1.6370 1.2186 1.1997 1.5707 1-palmitoylglycerophosphocholine (16:0) LPC 16:0 0.5773 0.8114 1.2806 1.4884 0.8114 1.2696 1.1030 1.0062 1.2039 0.8765 0.2670 1.1541 0.8815 0.7148 0.8007 0.5202 0.9109 0.9872 1.1859 1.1308 1.0220 0.8914 0.8001 1.5780 0.5986 1.1740 1.2521 0.9938 1.0892 1 0.5872 1.1025 1.0830 1.1377 0.4917 0.6700 1.2675 1.0482 1.2765 0.6441 0.9247 0.9184 1.9706 0.8628 1.1761 1-palmitoylglycerophosphoethanolamine LPE 16:0 0.7330 0.5012 0.9523 0.4355 1.5185 0.6921 1.9397 1.2292 1.1466 0.8462 0.2448 1.9015 0.5209 0.6704 0.6842 1.1788 1.0718 0.5488 0.5139 0.8734 1.2748 1 0.4381 0.9707 0.3998 1.1788 0.8865 1.8086 1.3594 1.5161 0.4473 1.0480 1.0293 0.6557 0.8620 1.0621 1.2848 1.2421 1.4447 0.8285 0.8488 2.6237 1.4807 1.5339 1.1018 1-palmitoylglycerophosphoglycerol* LPG 16:0 0.7551 0.6055 0.6055 0.6055 0.8102 0.6055 0.6055 1.3124 1.1366 0.6055 0.6055 1.4547 0.6055 0.6055 0.6055 0.6585 1.4815 0.6055 0.6055 0.6055 1.1272 0.6055 0.6055 0.6055 0.6055 1.2643 0.6055 0.6055 1.3337 0.6055 0.6055 0.6055 0.6055 0.8634 0.8728 0.6055 0.6055 0.6055 0.6884 0.6055 0.6055 3.5360 0.7431 0.7105 1.9417 1-palmitoylglycerophosphoinositol* LPI 16:0 2.3466 0.2168 0.9850 0.2168 2.1917 1.3220 3.3510 0.2899 2.8490 0.5058 0.2168 2.2216 0.5341 0.5782 0.2168 1.2468 0.9591 0.7463 0.2168 1.0150 0.2168 0.5649 1 0.5414 0.2168 0.5728 0.3988 0.8092 2.0154 2.1978 0.2168 0.8111 1.1269 0.4309 1.8628 0.7895 1.7837 0.2168 2.2462 0.2168 0.2168 1.1912 1.9241 2.9462 0.6169 1-palmitoylplasmenylethanolamine* LPE P-16:0 or LPE O-16:1 1.2685 0.4989 1.1680 0.5667 1.2501 0.8367 0.9780 1.2963 1.4361 0.4892 0.3448 1.1871 0.5785 0.5600 1.0220 2.0616 1.0926 0.9590 0.3963 0.9415 0.8205 0.8098 0.8288 0.9744 0.4988 1 0.7173 1.4415 1.5586 1.6148 0.9828 0.8284 1.2216 1.1378 1.1712 1.2620 0.8050 0.7518 1.6376 0.2985 1.0866 1.4839 1.3234 1.3380 1.0899 1-pentadecanoylglycerophosphocholine (15:0)* LPC 15:0 1 0.9627 1.8507 1.6213 0.4654 0.8155 0.5981 0.8976 0.9350 0.4234 0.1869 1.8220 0.9828 0.7394 1.2629 0.3998 0.7384 1.0172 1.1866 1.2696 1.0125 0.7277 0.5893 2.9170 0.5456 1.1147 0.8613 2.0952 1.2024 0.5086 0.8499 1.1200 0.9336 1.0250 1.0766 0.5654 1.3773 1.8728 1.3625 1.2160 0.5861 0.7997 2.2874 1.6609 1.2147 1-ribosyl-imidazoleacetate* Imidazoleacetic acid riboside 0.0082 0.0082 0.0082 0.0082 0.0082 0.5377 1.6865 0.7041 5.8484 1 0.0082 0.5133 0.0725 0.0082 0.6277 1.4751 0.0082 0.6403 1.1901 1.1636 2.0594 0.2140 1.0443 1.6079 0.4872 0.8985 0.2388 1.9795 0.4735 1.1015 0.0082 0.2371 0.7915 0.2116 1.1779 1.6355 1.6645 0.8166 0.2066 2.7429 1.3878 2.1365 1.5351 1.1128 0.8171 1-stearoylglycerophosphocholine (18:0) LPC 18:0 0.7668 1.0421 1.2835 1.2508 0.8230 1.0033 0.7697 0.9803 0.9994 0.5428 0.2690 1.0341 1.1344 0.9163 0.9601 0.5269 0.9404 0.8259 1.3598 1.1531 1.1021 0.7182 0.5091 1.1630 0.6104 1.0089 1.0804 0.9449 1.1936 1.0320 0.6422 1 1.2995 1.0006 0.5786 0.7319 1.1207 1.0853 1.2963 0.7122 1.0928 0.8995 1.5183 0.7590 1.2579 1-stearoylglycerophosphoethanolamine LPE 18:0/0:0 0.7963 0.7814 1.0432 0.7035 1.6451 0.7622 2.5850 1.1591 0.9059 0.9166 0.2956 2.5327 1.3270 1.1164 0.8608 1.2633 0.8194 0.8293 0.9257 1.0127 1.5651 0.7974 0.4540 0.7977 0.5974 0.6011 1.0170 0.7132 1 1.8160 0.6235 1.0873 1.7878 0.8573 0.7446 1.6320 1.6956 1.3544 1.9710 0.9573 1.0377 2.5254 1.2372 2.2561 0.9623 1-stearoylglycerophosphoinositol LPI 18:0/0:0 0.8938 0.6678 0.8240 0.2073 1.5977 0.5909 2.4628 0.9718 1.7874 1.5648 0.0962 1.3799 0.3310 1.0873 0.7630 1.8722 0.8475 0.4634 0.0782 0.9375 1.0282 1.1618 0.5713 1.2697 0.4828 1.2032 0.7219 1.4516 2.0607 1.8519 0.8220 1 1.4878 0.5672 1.0394 1.7809 0.9949 0.5507 1.1456 1.2142 0.5090 1.5648 1.0051 1.7130 0.9643 21-hydroxypregnenolone disulfate 21-Hydroxypregnenolone 2.0403 0.5727 0.7786 1.3163 1.2943 2.5376 1.5051 1.5381 2.2527 0.9675 0.7024 2.8384 0.5689 1.0325 2.9499 1.3903 1.3730 2.4417 0.6852 1.0169 0.6587 1 0.5761 0.6593 0.3250 1.5557 0.5623 0.1104 1.5996 0.7837 0.9063 0.7973 0.2146 1.0326 0.5001 0.8170 3.8447 2.8985 1.3320 0.7078 1.7663 0.1257 2.1103 0.7036 0.7570 2_3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)* 2,3-Dihydroxy-5-methylthio-4-pentenoic acid 1.6262 0.2407 0.8570 0.5457 0.9025 0.7476 1.5847 1.4039 1.6790 0.5229 0.3806 1.0406 1.2082 0.6851 0.5201 0.8214 1.1477 1.1564 0.6210 0.6958 2.3392 1.0122 1.5824 0.8598 0.9594 1.1745 0.6903 3.0463 2.4242 1.6360 1 1.3953 1.9758 0.4968 0.7588 0.6865 0.8526 0.3255 0.6512 3.3458 1.3679 3.3992 2.2991 1.7787 0.9442 2-aminoadipate alpha-Aminoadipic acid 1.7216 0.9336 1.0116 0.2535 0.2989 0.9506 0.8344 1.1516 1.5664 3.1459 0.2936 0.7698 0.6633 0.6913 0.2569 1.2110 0.7345 1.2293 0.2653 0.8612 1.0681 0.7478 0.9776 1.1172 1.0123 0.8805 1.1291 2.7288 1 2.3553 0.8392 1.0658 1.2008 0.5409 1.0174 0.5296 0.6595 0.5794 1.0623 1.6121 0.9877 1.8715 1.1264 2.7033 1.8997 2-aminobutyrate 2-Aminobutyric acid 0.7753 1.2368 1.0310 0.7198 0.8776 1.0064 1.0173 1.4395 0.6692 0.6412 0.7779 0.6770 0.7752 1.0637 0.9505 1.6275 0.8458 1.3060 0.8416 0.7422 1 0.9244 0.8618 0.6984 1.2950 1.1325 0.9095 1.3723 1.6775 1.3860 1.1070 1.6177 1.6413 0.8017 1.2341 0.9936 0.6487 0.8657 0.9440 1.7235 0.9831 2.4959 1.0792 1.1509 1.1810 2-aminoheptanoate 2-Aminoheptanoic acid 1 1.3938 0.4483 0.8071 2.4355 1.0924 0.3130 1.9945 1.9463 0.2829 0.7292 1.8851 0.8351 1.2688 0.7671 2.6213 1.5535 1.1949 1.3133 1.7518 0.9354 1.1011 1.5520 0.6724 0.3379 1.3370 0.2252 0.8612 1.5715 0.7058 0.4335 1.1685 0.8548 1.5133 0.6917 1.5135 0.6639 0.5932 0.8298 0.9143 1.7226 1.0857 1.8903 0.7165 0.8297 2-aminooctanoate 2-Aminocaprylic acid 0.7501 0.5467 0.9184 0.9147 1.0504 1.3543 0.6368 0.3141 1.9208 0.5483 0.6545 1.4121 0.5922 1.0909 0.4575 4.5598 0.5406 2.1787 3.4923 6.0338 1.7311 0.3095 0.8143 0.6108 2.5292 1 0.1556 1.2705 3.0212 1.5644 0.2084 2.4226 0.6983 2.0291 1.9375 2.2331 0.1993 0.4809 0.6762 1.6890 1.9557 0.7350 3.5315 0.9091 2.9577 2-aminophenol sulfate 2-Aminophenyl sulfate 0.3892 0.3892 0.3892 0.3892 0.3892 0.3892 0.3892 0.8775 3.5918 0.3892 0.3892 0.5815 0.3892 0.3892 0.3892 0.3892 1.4151 0.3892 1.7728 0.5849 0.3892 0.3892 0.5899 0.3892 0.3892 0.3892 0.3892 0.3892 0.3892 0.3892 0.3892 0.3892 1 1.2641 0.3892 0.3892 0.7133 0.3892 0.3892 0.3892 0.3892 2.2271 1.8796 0.3892 0.3892 2-arachidonoylglycerophosphocholine* LPC 20:4 1.1985 0.5690 0.8805 1.0124 0.6245 0.8412 0.6560 1.1000 1.5684 0.7685 0.5074 0.9307 0.6981 0.6650 0.8621 0.7445 1.1243 1.0091 1.1187 1.1452 1.8872 0.8947 1.0159 1.4716 0.6999 1 0.7829 1.3205 2.6346 1.4347 0.9028 1.4684 1.2940 0.9972 0.8093 0.6303 1.2181 0.8501 0.7939 1.1314 1.0234 1.0028 1.6333 0.9637 1.0794 2-arachidonoylglycerophosphoethanolamine* LPE 20:4 0.3519 0.6501 0.5720 0.3591 1.5889 0.5311 1.4237 1.1846 1.4213 1.1146 0.3519 0.7861 0.4978 1.1873 0.9571 0.9595 1.0405 0.9388 0.4657 0.9504 2.0515 0.8703 0.3626 0.7355 0.8209 0.7655 0.3649 1.4278 1.4181 1.3494 1.1054 1.1629 1.1276 0.8230 1.1645 1.2055 0.8066 1.0440 1.0268 0.9865 0.9942 1.5813 1.0058 1.4785 1.2454 2-docosahexaenoylglycerophosphocholine* LPC 22:6 1.2149 0.6599 0.6107 0.8300 0.8594 0.5298 0.6359 1.4354 1.0213 0.9828 0.6052 1.3264 0.8260 1.0172 1.4075 1.2338 1.3467 0.7387 1.0822 1.3487 1.7885 1 0.7515 1.2720 0.8133 0.7727 0.6500 1.0948 2.3649 1.2885 0.8058 1.8892 2.0984 0.9290 0.8091 0.5362 2.4555 1.3279 1.3050 0.8656 0.7431 1.5863 1.3671 0.8404 0.9721 2-docosahexaenoylglycerophosphoethanolamine* LPE 22:6 0.3502 0.6930 0.5399 0.3902 1.6490 0.5094 1.9121 1.2059 1.3380 1.0087 0.5716 1.9401 0.4740 0.9913 1.4528 1.4367 0.8731 0.7065 0.5401 0.7077 2.2320 1.2146 0.2584 0.9704 0.7301 0.8615 0.7226 1.4413 1.0774 1.0351 1 1.7608 2.5127 0.4370 1.6054 0.7935 1.8815 1.4295 1.3796 0.8276 0.5831 1.9135 1.0263 0.8927 1.0340 2-docosapentaenoylglycerophosphocholine (22:5n3)* LPC 22:5 0.8139 0.3636 0.9729 1.1521 0.8531 0.1562 0.4629 0.8782 0.1562 1.5313 0.1562 1.4747 0.8317 0.1562 2.7650 0.7194 0.1562 0.2898 0.8745 1.3478 1.8662 0.5850 0.7476 2.0705 0.1562 0.5637 1.0571 0.5055 1.8861 1.3897 1.0271 1.6419 0.1562 1.1218 0.7767 0.7416 1.9182 1.6249 0.1562 0.3672 1.1919 0.7154 2.9944 1.8048 1.1310 2-eicosatrienoylglycerophosphocholine* LPC 20:3 1 0.6302 1.5175 0.9918 0.6371 0.9924 0.7074 0.8048 1.8305 0.7912 0.1794 1.2449 0.7701 0.8363 0.5979 0.3253 1.1952 0.9550 0.7878 1.3704 1.3162 0.7112 0.6894 1.6176 0.5867 1.0170 1.0309 1.0437 1.3903 1.1539 0.8415 0.9065 1.2906 1.0766 0.7389 0.4728 1.0759 1.2201 1.0942 1.0076 0.7727 1.0241 1.1610 1.0190 1.2512 2-ethylhexanoate alpha-Ethylcaproic acid 1.1181 0.6241 1.0920 0.9004 1.0086 0.9588 1.0566 1.0759 1.1330 1.0724 0.8191 1.0809 0.8923 0.8991 1.0235 1.0314 1.1238 0.9874 1.0451 1.0371 0.9260 1.0077 0.9748 0.9897 0.8814 0.8574 0.8311 1.0451 1.0913 1 0.9680 0.9900 1.1912 0.8808 0.9408 1.0103 0.9712 0.8568 1.1155 1.1221 0.9119 1.0893 0.9162 0.9766 1.0497 2-ethylphenylsulfate 0.1738 0.1738 0.1738 0.1738 3.6387 0.1738 0.1738 0.1738 0.1738 0.1738 0.1738 0.1738 0.1738 0.1738 1.5466 0.1738 0.1738 0.1738 0.1738 0.1738 0.1738 1.3819 0.1738 0.1738 0.1738 0.1738 0.4499 0.1738 0.1738 0.1738 0.4272 1 0.1738 0.1738 0.1738 0.1738 0.7582 0.1738 1.7431 1 0.1738 0.1738 0.1738 0.1738 0.1738 2-hydroxy-3-methylvalerate 2-Hydroxy-3-methyl-pentanoic acid 0.5339 0.9491 1.1866 0.5544 1.1118 1.2911 0.1440 1.3476 1.5905 7.5981 0.5384 0.5555 0.9699 0.9744 0.5804 1.0719 1 0.7217 1.1586 0.6376 0.8329 1.2719 1.6386 0.4647 0.7861 0.6326 2.2998 2.4387 0.7238 5.4832 0.7133 1.1273 0.7775 1.4479 1.2328 0.6370 1.0560 1.0103 0.7462 1.5847 1.6734 1.0999 0.9897 0.8266 2.1991 2-hydroxyacetaminophen sulfate* 2-Hydroxyacetaminophen sulfate 0.3962 0.3962 0.3962 0.3962 0.3962 0.3962 0.3962 0.3962 0.3962 0.3962 0.3962 0.3962 0.3962 0.3962 0.3962 0.3962 0.3962 0.3962 0.3962 1 0.3962 0.3962 1.6038 0.3962 0.3962 0.3962 0.3962 0.3962 0.3962 0.3962 0.3962 0.3962 0.3962 0.3962 0.3962 0.3962 0.3962 0.3962 0.3962 0.3962 0.3962 0.3962 0.3962 0.3962 0.3962 2-hydroxybutyrate (AHB) 2-Hydroxybutyric acid 1.0320 1.2680 1 0.6010 1.4218 0.8839 5.0654 1.5258 0.6553 5.3279 0.7419 0.5084 0.7132 1.0650 0.6593 1.2597 0.8010 2.3078 0.4592 0.5410 1.0890 0.5766 0.7550 0.8118 1.8009 0.6625 0.7596 1.8290 1.0880 1.1725 1.2759 0.8934 2.9931 0.8370 1.1772 1.0569 0.8749 0.9440 1.0560 2.5838 0.7950 3.9520 0.6655 0.9410 1.1341 2-hydroxydecanoate 2-Hydroxycapric acid 0.4936 1.5125 0.5807 0.7157 0.8296 0.9779 0.4410 0.8907 0.9828 0.4406 0.4824 1.6140 1.0481 0.8761 2.7580 1.6132 0.8161 1.0172 1.9475 1.2072 2.2933 1.3141 1.9264 0.5898 0.4685 1 0.4756 0.9123 2.2805 1.4059 0.5680 1.5959 0.8170 2.9958 1.3091 1.2739 2.0677 0.6933 1.6508 0.8450 2.4102 2.9306 1.6910 0.6828 0.9714 2-hydroxyglutarate 2-Hydroxyglutaric acid 1.7557 0.5143 1.5594 0.7308 1.0212 2.4314 2.4213 0.9877 1.4567 0.7970 0.5143 0.8580 0.5143 0.7020 1.0880 1.3475 0.5143 0.7394 0.7434 0.6759 0.6649 2.0957 1.2902 1.0009 0.5143 1.4588 0.9788 1.2622 0.8372 1.5049 0.5143 0.9629 0.6437 1.3864 0.6734 0.6456 0.9869 0.5295 1.0073 1.3776 1.0178 1.5686 0.9774 1.7609 0.9991 2-hydroxyhippurate (salicylurate) Salicyluric acid 0.7209 1.0039 0.3330 6.3327 0.3585 2.1348 4.0155 0.4191 0.7533 0.1180 0.1180 1.7467 1.6590 0.5014 0.1180 0.4070 0.1180 0.1180 1.4535 1 0.8764 1.0955 0.3855 1.2929 0.4591 1.3490 0.1180 6.6561 6.5686 0.3669 0.1180 2.8383 0.5512 0.4121 1.0337 1 1.1335 0.3908 0.1180 0.7975 2.8065 6.5548 0.4988 0.9188 1.5161 2-hydroxyisobutyrate 2-Hydroxyisobutyric acid 0.6365 0.5274 0.6602 0.7190 1.1572 0.9763 1.2605 0.8827 0.4768 1.0866 0.4051 1.4236 0.9944 1.2521 0.9461 2.0589 0.4051 1.2138 0.6296 1.2382 1.1729 1 0.9372 1.5823 1.0056 0.7574 0.6132 1.7618 1.2055 0.9389 0.8324 1.0214 1.1983 0.9436 1.3452 0.9782 0.9710 0.4051 1.1206 1.3922 0.7011 2.3387 1.1246 1.5543 0.8735 2-hydroxyoctanoate 2-Hydroxyoctanoic acid 0.5339 0.7309 0.5987 1.1643 0.6300 1.5657 0.4729 0.2728 1.1935 0.3908 0.4301 0.9664 0.8088 0.8283 1.1315 2.2572 0.4370 1.1628 3.1286 1.8052 1.0013 0.7240 1.0355 0.2856 1.0501 1.3144 0.5385 0.9933 1.5257 1.4678 0.3891 1.0875 0.6536 1.1871 1 1.6989 1.0044 0.7224 0.8150 1.0785 3.5516 0.9956 1.5712 0.6391 1.2113 2-hydroxypalmitate 2-Hydroxypalmitic acid 1.5036 0.6016 1.2116 0.5539 0.7174 1.0800 1.2696 0.9998 1.1516 1.3902 0.6182 1.0403 0.6662 1.2212 0.6253 1.2680 1 0.7902 0.6455 1.0138 0.9392 0.9921 0.9227 1.1611 0.6728 0.5872 0.9104 1.1851 1.3762 1.6830 0.4884 1.5825 1.4616 0.6778 1.2458 0.7787 0.8800 0.9524 1.1085 1.1821 0.7641 2.3879 0.8793 1.0335 1.0002 2-hydroxystearate 2-Hydroxystearic acid 1.1436 0.7781 1.3056 0.6214 0.9080 0.7663 1.2346 1.1087 0.9004 0.9687 0.6455 1.3681 0.6619 1.1455 0.9040 1.0901 1.1140 0.7543 0.6167 0.8879 0.8433 1 0.8369 1.5084 0.7819 0.6476 0.8658 1.1152 1.3968 1.6527 0.6932 1.0262 1.8433 0.4993 1.0699 0.8548 1.0126 1.0455 1.1163 1.1018 0.8109 2.0458 0.9874 1.1970 1.2578 2-isopropylmalate 2-Isopropylmalic acid 0.3773 0.0744 0.0744 0.2195 2.3013 0.6245 1.8568 1.3298 0.5254 0.0744 0.0744 0.9944 1.0056 0.5237 1.5825 1.9476 0.7534 1.0623 1.4372 1.2451 0.9246 0.8261 0.9921 0.0744 0.5864 1.4815 0.2596 1.0306 1 1.1529 2.4850 0.3597 0.4918 0.4861 1.9529 1.3435 1.9881 0.5978 1.5760 0.6718 1.3890 0.0814 0.9199 1.5530 1.4670 2-linolenoylglycerophosphocholine(18:3n3)* LPC 18:3 0.1894 0.5245 1.0017 0.1894 1 0.3999 2.9869 0.1894 1 1.1479 0.1894 0.1894 0.1894 0.1894 0.7040 0.1894 0.7787 0.1894 0.1894 0.1894 1.7001 0.8245 0.1894 2.3199 0.1894 0.1894 3.5520 0.1894 0.9133 3.0158 0.4314 1.0904 0.1894 1.8979 0.1894 0.1894 1.4910 0.6560 0.9319 0.4221 0.4782 0.4592 3.5637 2.5819 1.0626 2-linoleoylglycerophosphocholine* LPC 18:2 1.0956 0.7764 0.8244 1.0460 0.7555 1.0560 0.7513 0.8907 1.2489 0.8688 0.2729 1.1325 0.7973 0.8507 0.7503 1.0116 0.8021 0.9949 2.2682 1.7322 1.3831 0.7169 0.7126 1.0051 0.6862 1.1541 1 0.6593 2.0098 1.1655 0.6528 0.7159 1.1438 1.2126 0.5326 1.0218 1.8243 1.0595 1.9708 0.6926 1.9378 0.9215 2.4758 0.7985 1.2026 2-linoleoylglycerophosphoethanolamine* LPE 18:2 0.5517 0.4489 1.1700 0.2976 2.9413 0.8923 2.4637 0.6442 1.3066 1.0451 0.0949 1.8137 0.1563 0.7539 0.6691 2.0374 0.8579 0.7186 1.2466 2.2855 1.7184 0.5319 0.0949 0.2292 0.4114 1.1429 0.9492 1.0001 1.0508 1.6302 0.7109 0.5306 1.0585 0.9999 0.6427 0.6986 1.8290 0.7672 2.7401 0.5750 3.0052 2.0453 1.9221 1.2140 1.2517 2-methoxyacetaminophen sulfate* 2-Methoxyacetaminophen sulfate 0.5207 0.5207 0.5207 0.5207 0.5207 0.5207 0.5207 0.5207 0.5207 0.5207 0.5207 0.5207 0.5207 0.5207 0.5207 0.5207 0.5207 0.5207 0.5207 1.4793 0.5207 0.5207 0.6871 0.5207 0.5207 0.5207 0.5207 0.5207 0.5207 0.5207 0.5207 0.5207 0.5207 0.5207 0.5207 0.5207 0.5207 0.5207 0.5207 1.3129 0.5207 0.5207 0.5207 0.5207 0.5207 2-methylbutyrylcarnitine (C5) CAR 4:0;2Me 0.5882 1.0885 1.2292 1.0753 0.5011 0.6726 1.2674 0.7843 1.4465 1.0782 0.1078 0.6787 0.7425 0.5688 0.8307 1.1528 0.7685 0.6735 0.8085 0.5430 1.2905 0.6951 1.6285 0.6100 0.9327 1.3177 0.8332 2.1367 1.3854 1.1252 0.9457 1.0268 0.7194 0.8349 1 0.4775 0.9725 1.4841 1.0275 1.8346 1.4532 2.0209 1.3878 1.1859 1.9945 2-myristoylglycerophosphocholine* LPC 14:0 0.8852 0.6250 1.5143 1.0352 0.3717 1 1.9166 0.9330 1.3390 1.0063 0.1894 1.0914 0.3528 0.0968 0.6252 0.0968 0.8588 0.4513 0.5887 0.0968 1.9419 1 0.3747 2.5652 0.0968 1.5535 2.4673 0.0968 1.2630 1.1883 0.7470 0.0968 0.5770 1.0902 0.2023 0.0968 0.4891 2.4922 0.6773 0.7249 0.0968 1.2594 2.2735 1.0102 1.2133 2-oleoylglycerol (2-monoolein) MG 0:0/18:1(9Z)/0:0 0.1410 0.1410 0.1410 0.4324 0.1410 0.1410 0.1431 0.1410 0.1410 0.1410 0.1410 1.4863 2.8172 1 0.9611 0.1410 0.1410 0.1851 2.0622 0.1410 1.5676 0.1410 0.5308 0.6314 0.2132 0.1410 2.0405 1.3238 0.1410 0.1410 0.1410 0.1410 1.4116 0.1410 0.1410 0.1410 0.4617 1.0141 3.0975 0.1410 3.2102 0.6616 2.5067 0.1410 0.6490 2-oleoylglycerophosphocholine* LPC 18:1 0.5651 0.5190 0.8412 1.1110 1.1197 1.6094 1.6201 0.9411 1.5394 2.2709 0.2257 1.0155 0.7051 0.6130 0.7684 0.5025 1.0278 0.9514 1.4830 1 1.0033 0.8902 0.7456 1.6119 0.5594 0.7561 1.7823 1.4764 1.1473 1.1245 0.7848 1.3378 0.8965 0.9845 0.5504 0.7257 1.2278 1.1739 1.5162 0.9643 1.3076 0.9828 1.9680 0.7416 1.0905 2-oleoylglycerophosphoethanolamine* LPE 18:1 0.8700 0.2488 0.8101 0.3374 2.1669 0.9630 3.3074 0.5696 1.6945 2.0784 0.1222 2.0036 0.1222 0.6894 0.7395 1.6886 0.7905 1.0359 0.7021 1.5268 2.0652 1.0765 0.4121 0.5502 0.2954 1.3999 2.0209 1.0586 0.9100 2.3425 0.9235 0.5673 0.7438 1.0715 0.6551 0.9641 1.7811 1.1710 3.3478 0.2815 2.3414 1.8289 1.4729 1.4224 0.8314 2^-O-methyluridine 2'-O-Methyluridine 1.3914 1.0247 1.5174 1.2966 0.5005 2.2942 1.6622 1.8078 1.7538 0.9643 0.6255 0.6697 0.9753 0.6533 1.3798 1.4347 1.6076 1.2046 0.5345 0.9199 0.9523 0.9544 2.1520 1.0305 0.5788 0.5989 0.6834 1.4537 0.9475 2.0844 1 1.4345 1.3276 0.4807 1.6658 0.8891 0.9221 0.7560 0.9563 0.8246 0.7742 2.0593 2.0613 1.1015 0.8421 2-oxoarginine* 2-Oxoarginine 0.0230 0.4929 1.1005 1 1.5261 0.7656 0.8509 1.0528 0.0293 1.1683 1.6730 0.9067 1.0913 0.9051 1.5443 0.6759 1.3023 0.8514 1.1592 1.3492 0.1627 1.1714 0.6291 1.7178 0.9323 0.9891 1.2803 0.9898 0.0476 0.7765 1.8840 0.7888 0.8744 1.2346 0.9314 0.8873 2.1745 1.1853 1.1968 0.3224 0.8888 1.2104 1.6963 1.0102 1.1131 2-palmitoleoylglycerophosphocholine* LPC 16:1 0.4264 0.9271 0.9266 1.6897 1 1.3473 4.0708 0.9535 1.9140 3.6327 0.1635 1.2088 0.6309 0.9580 0.1980 0.1261 0.6500 0.1542 0.9784 0.5980 1.5748 1.1765 0.5212 2.8718 0.2518 1.1320 2.6645 1.9346 1.4042 1.4348 0.4472 1.5315 1.0216 0.8223 0.5011 0.5740 0.9536 1.6268 1.1852 1.7620 0.8204 1.1319 2.0377 1.5135 0.6926 2-palmitoylglycerophosphocholine* LPC 0:0/16:0 0.5554 0.8510 1.1486 1.2706 0.6235 1.0604 1.0338 0.9057 1.2041 0.6423 0.2200 1.1585 0.7045 0.6884 0.7902 0.4411 0.7736 1.0240 1.1813 1.0069 1.1493 0.8382 0.7678 1.6826 0.6448 1.1179 1.3358 1.0900 1.0957 1 0.6305 1.0613 1.1905 1.0986 0.5930 0.7752 0.9711 1.3982 1.3365 0.6376 0.7373 0.9760 1.8946 0.9097 1.2598 2-palmitoylglycerophosphoethanolamine* LPE 16:0 0.6561 0.7576 0.8335 0.3689 1.9659 0.6640 2.1611 1.1507 1.1618 0.8429 0.1130 2.0630 0.5648 0.9548 0.7219 1.3731 0.8703 0.4705 0.4601 1.0096 1.4998 1 0.2476 0.8395 0.3171 1.1880 0.8899 1.4615 1.2505 1.6165 0.4202 1.2488 1.1624 0.5282 0.9139 1.2844 1.1479 1.4395 1.3253 1.0452 0.9493 2.4329 1.6886 2.0528 0.9414 2-piperidinone 2-Piperidinone 0.6550 1.1455 1.7654 0.6498 11.4656 3.6114 5.8594 2.1205 0.4351 1.6205 0.5403 0.7331 0.8464 0.8869 1.0908 0.7314 1.0212 1.0418 0.7347 0.6395 3.2096 1.2813 1.2719 0.8555 0.6323 0.7785 5.3717 1.0764 0.5523 1.6448 1 2.0714 0.5352 1.5478 0.9014 0.9582 0.6171 0.8524 1.2886 1.6930 1.1505 0.8772 0.4718 2.7719 0.7400 2-stearoylglycerophosphocholine* LPC 18:0 0.6003 0.9268 1.3662 1.5804 1 1.0174 0.7970 0.9943 1.0317 0.6565 0.1980 1.0629 0.9572 0.8606 1.0886 0.5902 1.0270 0.8384 1.1312 0.9500 1.5086 0.9325 0.5186 1.2101 0.6695 0.8878 1.3078 0.8759 1.1373 1.0377 0.8146 1.2851 1.3582 1.1392 0.7309 0.7722 1.3818 1.2581 1.2065 0.7004 0.8868 1.0057 1.5156 0.7874 1.3566 2-stearoylglycerophosphoethanolamine* LPE 18:0 0.9126 0.3468 0.9265 0.3398 1.9991 0.7382 2.2027 0.9908 0.9541 1.0830 0.2486 1.9555 0.9573 1.0092 1.1008 1.2272 1.0497 0.2080 0.4412 1.0458 1.7684 0.9783 0.4329 0.9412 0.4658 0.6948 1.0065 2.2903 1.1597 2.0637 0.5766 0.9106 1.3007 0.8291 1 1.2004 1.1231 1.1318 1.8750 0.2360 0.8197 2.9686 0.8340 1.7175 1.4487 3-[3-(sulfooxy)phenyl]propanoic acid* 3-(3-Sulfooxyphenyl)propanoic acid 1 0.3819 0.3819 0.3819 0.3819 0.3819 1 0.3819 0.3819 0.4983 0.3819 0.3819 0.3819 0.3819 0.3819 0.3819 0.3819 0.3819 0.3819 0.3819 1.6185 1.3186 0.6189 0.3819 0.3819 0.3819 0.9559 0.3819 0.3819 0.3819 0.3819 0.5396 0.3819 0.3819 0.3819 0.3819 0.3819 0.3819 0.3819 0.3819 0.3819 0.3819 1.5610 3.0580 1.2828 3-(4-hydroxyphenyl)lactate Hydroxyphenyllactic acid 1.3363 0.7678 0.7115 0.4353 0.9804 1.0119 2.1044 1.1609 1.4556 1.7062 0.2653 0.5758 0.5794 0.7056 0.5713 1.0969 0.7172 0.9881 0.7830 0.7639 1.0864 1.0580 1.1402 0.7287 0.6583 1.0191 1.5354 1.4001 1.3155 2.8035 0.7686 1 1.2127 1.1271 0.7747 0.8586 0.7773 0.6685 0.8530 2.0221 1.9062 1.4036 1.2564 0.8286 1.0957 3_4-methylene heptanoyl carnitine 0.2409 5.5805 1.9928 1.1341 0.2409 0.4783 0.2409 1.3708 0.5252 0.2409 0.2409 0.2540 1.9996 0.4147 0.4853 3.6617 0.3777 1.7550 0.2409 0.2409 0.3290 0.8659 1.0141 0.4932 0.7749 0.3303 0.2409 3.0560 0.6467 1.9834 0.2912 2.0144 3.0995 1.1535 1.6684 0.9718 0.2409 0.9666 1.4903 1.2881 1.3595 6.5741 0.9859 0.2409 0.9432 3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF) 3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid 0.2541 0.4800 0.8628 0.7431 1.2226 0.1186 2.0485 0.4302 0.0719 1.7085 0.2895 0.9651 1.0614 1.4872 2.6784 3.8139 0.7119 0.4403 0.7337 1.7788 1.8056 0.5836 0.1192 0.1086 1.7927 0.5346 0.2661 1.0765 2.3885 1 2.9457 4.9258 2.6811 0.5576 1.8313 0.9145 3.4325 1.3711 2.6412 0.8536 0.5377 6.6653 1.0349 0.1375 3.1337 3-CMPFP** 0.7708 0.9067 0.9987 0.6662 0.4322 0.4267 0.6987 0.5527 0.4068 0.5843 0.3590 1.2378 0.9026 2.6400 3.3417 1.2144 1.0446 1.2857 0.4537 2.2398 1.6753 0.3935 0.7152 0.4973 2.6682 0.5510 0.4843 3.6447 2.6747 1 4.1444 4.5417 1.5709 1.0899 1.4909 0.8402 1.0110 0.9890 1.0499 2.1417 0.2547 4.2154 0.8019 1.3620 2.8503 3-ethylphenylsulfate 0.2571 0.2571 0.2571 0.2571 3.3047 0.2571 0.2571 0.2571 0.2571 0.2571 0.2571 0.2571 0.2571 0.2571 1.3163 0.5186 0.2571 0.2571 0.2571 0.3766 0.2571 1 1 0.2571 0.2571 0.3946 0.3211 0.3170 1.1233 0.2571 1.7557 1.7403 0.2571 0.2571 0.2571 0.6442 4.3978 0.2571 0.2571 1.1914 0.2571 0.2571 0.2571 0.2571 0.2571 3-formylindole 1H-Indole-3-carboxaldehyde 0.6416 0.8049 1.1145 1 1.5606 1.0400 1.1802 0.8090 0.6847 1.2671 0.5118 0.5358 0.9159 0.8119 1.5363 0.8421 1.1229 0.9821 1.2635 0.6839 0.7953 0.6336 1.0179 0.9653 0.8438 0.7283 1.5652 1.2589 0.8766 2.2496 1.2461 1.2161 1.3033 0.8868 1.4477 0.4923 1.1185 1.0182 0.9821 0.5995 1.2029 2.2443 1.0321 0.7030 1.0778 3-formylindole* 1H-Indole-3-carboxaldehyde 0.3940 0.9173 1.0844 1.0889 2.1784 0.9835 1.5294 0.7894 0.6131 2.1246 1 0.5451 1.1194 0.9698 2.2250 0.9035 0.9474 0.9454 1.5839 0.9604 0.5830 0.9963 1.0658 1.5287 1.1986 0.6726 1.2188 0.8457 0.4879 1.6735 1.3999 1.2730 0.9580 1.3745 1.3737 0.4707 1.2655 1.0165 0.7898 0.9149 0.9527 1.3226 1.3937 0.4537 1.0869 3-hydroxy-2-ethylpropionate 2-Ethyl-hydracrylic acid 0.1483 0.7664 0.4923 1.3083 1.0867 0.7718 2.5879 0.9452 0.9751 2.8281 0.0731 0.0731 0.2812 0.8685 1 1.1900 0.9133 0.8983 0.0731 0.5242 1.3106 0.8664 0.0731 2.2570 1.1292 1.1996 0.6600 2.3163 1.2910 0.7751 1.6625 0.8885 1.5637 0.1836 1.1969 0.9033 1.6247 0.7169 0.0731 1.9096 1.1341 1.7145 0.6307 2.0279 1.7227 3-hydroxybutyrate (BHBA) 3-Hydroxybutyric acid 0.7035 0.7624 1.0455 1.7469 1.4679 1.5003 3.7617 1.1617 0.8141 21.6110 30.8103 0.6938 0.7593 2.9392 0.5905 1.0984 1.4756 0.6818 0.7180 0.7124 0.6644 0.9753 0.7086 1.7666 1.5937 0.8521 0.4067 0.9325 0.4660 0.6636 1 5.0511 3.5350 0.5174 1.1339 0.8659 1.0138 1.0734 0.7512 1.0475 1.9399 3.5137 0.9862 0.6354 1.9298 3-hydroxybutyroylglycine** 0.1176 0.1173 0.1173 0.1173 6.9978 0.1173 16.1687 1.1919 0.1173 18.7561 1 0.1173 0.1173 0.1173 1 1.5520 0.1173 0.1732 0.1173 0.9267 1.5416 1.6516 0.1173 0.7932 0.1173 0.5180 0.1173 1.8241 0.1173 3.3872 0.2927 0.6898 0.7186 0.1173 1.8124 0.5854 0.1173 0.1173 0.1173 0.1173 0.1173 0.1173 0.1173 0.1173 0.1173 3-hydroxybutyrylcarnitine (2) CAR 4:0;3OH 0.1988 0.1988 0.1988 0.1988 1.1359 0.1988 2.8568 0.1988 0.1988 11.7967 0.5990 0.1988 0.1988 0.1988 0.1988 0.1988 0.1988 0.1988 0.1988 0.1988 0.1988 1.2873 0.5632 0.9107 0.1988 0.1988 0.1988 0.1988 0.1988 0.5505 0.1988 1 2.1429 0.1988 0.1988 0.1988 0.1988 0.1988 0.1988 1.0893 0.2650 2.6520 0.5262 0.1988 0.1988 3-hydroxydecanoate 3-Hydroxydecanoic acid 1.3019 1.3382 1.1715 0.8960 0.6030 0.9220 1.0816 0.6854 0.9440 4.3809 3.5044 0.4863 1.1290 1.6659 0.8054 1.6543 0.7775 0.8223 0.6538 0.5995 1.5861 8.6041 1.1011 1.2247 1.0347 0.5460 0.9280 1.3691 0.8170 1.5622 0.9575 1.3310 2.3347 0.6771 1 0.7934 0.6831 0.9653 1.2474 1.1260 1.3953 2.1417 0.5489 0.5565 0.6557 3-hydroxyhippurate 3-Hydroxyhippuric acid 0.5685 0.5158 0.9743 7.1159 0.2066 0.2066 0.2066 0.3185 3.5521 0.3783 0.2066 0.8592 0.2066 0.2066 0.2066 0.2066 0.2066 0.2066 4.8391 1 0.8462 2.1240 1.8463 1.6640 0.2066 0.8433 1.7562 1.1659 0.3315 1.2976 0.2463 2.4608 1.0768 0.9061 3.5981 0.2066 1.7037 0.9232 0.4135 0.2066 0.2066 0.6925 2.9020 0.2066 2.1016 3-hydroxyisobutyrate 3-Hydroxyisobutyric acid 1.6663 0.9648 1.0006 0.8989 1.1213 0.8157 1.9424 1.5995 1.1539 1.7523 0.5595 0.5873 0.6956 0.6501 0.8824 0.8737 0.7827 1.2476 0.5552 0.7446 1.1936 0.9882 0.8779 0.8237 1.2530 1.1089 0.8270 1.7164 1 1.2187 1.3322 0.9901 1.2861 0.7979 1.2434 0.7655 1.0352 0.9470 1.5058 2.1323 1.0963 2.3233 0.9299 0.8011 1.8415 3-hydroxyoctanoate 3-Hydroxyoctanoic acid 0.6493 0.8465 1 0.5642 0.6745 1.0405 0.9033 1.2912 0.9706 3.2986 5.1367 0.6766 0.7585 1.1644 0.9840 2.1063 0.5775 1.4370 1.0160 0.9526 1.3319 5.5971 2.1812 0.8204 0.9690 0.3505 0.5657 2.1861 0.7805 1.5591 1.1493 1.8452 2.3333 0.5753 1.0735 1.0496 0.9207 0.5588 1.8957 1.1747 1.9087 2.3857 0.4545 0.7125 0.5665 3-hydroxypropanoate Hydroxypropionic acid 1.4260 0.9185 1.1973 1.2813 1 1.1583 1.5769 0.9595 1.2459 1.6044 1.2809 1.0815 0.6526 1.1283 1.1585 0.5847 0.9469 0.6611 1.0572 1.0129 1.0833 1.3352 1.1289 0.9323 0.8242 0.9389 0.9421 0.9929 0.7541 0.9663 0.9672 0.9861 0.9565 0.8011 1.5727 0.7829 1.1155 1.0071 0.9748 0.8162 1.0677 1.0235 1.2176 0.8307 0.8585 3-indoxyl sulfate Indoxyl sulfate 1.4535 0.6660 1.1618 0.9300 0.8598 2.0587 1.0212 2.4921 0.8440 0.6730 0.0238 0.5339 0.4409 0.8204 1.0034 1.7428 1.6353 1.5072 0.2498 0.8775 2.1061 1.0996 1.3764 0.8132 1.1928 0.8137 1 0.6736 0.7523 0.8171 1.9903 1.7266 0.6714 0.9966 0.9133 0.3730 1.1602 1.0776 1.6859 2.3445 0.6770 1.8883 1.3869 1.1598 0.8106 3-methoxytyramine sulfate 3-Methoxytyramine sulfate 0.3147 0.3147 0.3147 0.3147 1.6853 0.3147 0.3147 0.3147 0.3147 0.3147 0.3147 0.3940 0.3147 0.3147 0.3147 0.3147 0.3147 0.3147 0.3147 0.3147 0.3147 0.3147 1.1885 0.3147 0.3147 0.3147 0.3147 0.3147 0.3147 0.3147 0.3147 0.3147 0.3147 0.3147 0.3147 0.3147 1.7439 3.2089 0.4577 0.8115 0.3147 0.3147 0.3147 0.3147 0.3147 3-methoxytyrosine 3-Methoxytyrosine 1 0.7712 0.7457 0.7802 1.4878 1.1829 0.4061 0.5134 1.9959 0.5846 0.9441 0.7841 1.1937 0.4537 1.3308 1.3796 1.4368 0.8522 0.9336 0.9490 0.8412 0.9935 1.4280 1.0035 0.8249 1.3631 0.5549 1.9364 1.7515 1.3892 0.2241 1.4883 0.9086 0.9981 1.0278 1.5478 1.2593 1.4058 0.5829 1.5032 1.0019 0.9834 1.6016 0.9769 1.6952 3-methyl-2-oxobutyrate Ketoisovaleric acid 1.1241 0.9076 1.1354 0.5951 1.3717 1.0747 1.3141 1.1080 1.0041 1.2296 0.5160 0.6975 0.6707 0.8856 0.7837 1.4508 0.8063 1.0567 0.7439 0.7632 0.9893 0.7552 1.0097 0.9959 0.8244 1 0.9161 1.6220 1.1733 1.8856 0.8462 1.0458 0.9391 0.7431 1.2869 0.8599 0.9489 0.9579 1.1376 1.3212 1.0914 1.8339 1.0589 0.8869 1.3303 3-methyl-2-oxovalerate 3-Methyl-2-oxovaleric acid 0.8327 1.1789 1.1948 0.6252 0.8861 1.5072 0.9206 1.3399 0.8754 1.7545 0.4286 0.6659 0.8217 0.6653 0.7969 1.2869 0.8822 1.0376 0.8433 0.5405 1.1270 0.6631 0.9426 0.9259 0.7686 1.0466 1.4277 1.2807 0.9202 2.5223 1.0196 1 1.2280 0.9363 1.2631 1.0062 0.9938 0.9734 1.4513 1.0628 0.7603 2.1308 1.3558 1.1074 1.5783 3-methyl catechol sulfate (1) 0.0645 0.1897 0.0645 0.0645 3.1597 1 0.0645 0.0645 3.3878 0.0645 0.0645 1.0178 0.2940 0.3114 1.4972 1.4698 0.1276 0.0645 0.6747 1.4561 0.4523 1.0661 1.7747 0.1605 0.3917 0.7012 1.0321 5.5108 1 0.5272 0.9785 1.5545 0.6403 0.3166 0.6418 7.9762 13.7544 0.9218 2.7852 13.6240 5.4241 0.9167 1.3108 0.9805 1.7334 3-methylglutarylcarnitine (1) CAR DC5:0;3Me 0.2905 0.2905 0.2905 0.2905 1.0648 0.2905 0.2905 1.9028 1.3014 0.8761 0.2905 0.7183 0.2905 0.2905 0.9144 0.2905 0.7822 0.7621 2.1526 0.4120 0.2905 0.2905 2.4314 0.3887 0.2905 0.2905 0.2905 0.2905 1.3459 0.2905 0.2905 1.6253 0.7620 0.2905 1 0.2905 0.4325 0.8640 1 7.6028 0.2905 2.2414 2.6706 0.2905 1.2781 3-methylhistidine 3-Methylhistidine 0.4675 2.7933 0.9137 0.6321 10.2334 0.4671 18.3619 0.5324 0.9290 0.7720 0.2254 1.0446 1.6862 0.7575 3.9009 84.4629 1.1484 10.3989 0.2963 0.9667 4.4093 0.6187 1.1124 0.6769 0.7672 1.0333 0.5920 4.7774 3.2405 1.3164 2.6011 0.6393 5.9029 1.1048 0.5562 0.4379 0.4524 0.2464 0.9554 0.6035 0.2254 1.0891 1.1625 2.4954 1.7044 3-(N-acetyl-L-cystein-S-yl) acetaminophen 3-(N-Acetyl-L-cystein-S-yl) acetaminophen 0.7885 0.7885 0.7885 0.7885 0.7885 0.7885 0.7885 0.7885 0.7885 0.7885 1.0152 0.7885 0.7885 0.7885 0.7885 0.7885 0.7885 0.7885 0.7885 0.9848 0.7885 0.7885 0.7885 0.7885 0.7885 0.7885 0.7885 0.7885 0.7885 0.7885 0.7885 0.7885 0.7885 0.7885 0.7885 0.7885 0.7885 0.7885 0.7885 1.2115 0.7885 0.7885 0.7885 0.7885 0.7885 3-phenylpropionate (hydrocinnamate) Hydrocinnamic acid 1.8406 1.3138 2.1550 1 0.2982 0.9935 0.5267 1.1135 1.1327 0.0715 0.0533 1.3518 0.4163 0.6314 0.8535 0.7701 0.6773 0.5611 1.3023 1.4226 3.2824 1.6389 0.6162 1.4857 0.3828 1.5355 0.5132 1.0065 6.3228 0.5528 0.4014 0.7562 0.5979 0.4414 2.2086 1.5406 1.8157 1.2896 1.3172 0.9841 1.4452 0.5260 0.8106 1.3761 1.3101 3-S-cysteinyl-2-methylpropanoate* 0.2981 0.2981 0.2981 0.2981 1.1440 0.7065 1.1268 0.2981 0.2981 4.0561 0.2981 0.2981 0.2981 0.2981 0.2981 0.4877 0.2981 9.7058 0.2981 0.2981 3.9704 0.2981 0.2981 0.2981 0.2981 0.2981 0.2981 0.2981 0.8599 1 1.9975 1.4628 0.4474 0.2981 0.7661 0.2981 0.2981 0.2981 0.5327 0.8732 0.2981 3.9405 0.2981 0.2981 0.2981 3-ureidopropionate Ureidopropionic acid 0.2705 0.2705 0.2705 0.2705 2.3823 1.0034 4.3832 3.3386 0.8400 4.1480 1.5400 0.6981 0.4481 0.3797 0.6966 1.2212 0.5571 0.9945 0.2705 0.8881 0.2705 0.9005 3.1979 0.9966 0.2705 0.3166 0.7913 1.1617 1.2626 1.4263 1.0684 0.2705 0.7771 0.2705 1 1.1057 0.7155 0.6174 1.1069 1.5457 1.0861 0.6314 0.9044 1.8833 1.3335 4-acetamidobutanoate 4-Acetamidobutanoic acid 1.0081 1.1934 0.3132 1.1758 1.5021 1.1547 1.8814 0.3929 0.7651 0.1133 1.2407 0.4826 1.1224 1.2792 0.6931 2.2938 0.1133 0.9262 0.4730 1.1630 0.7321 0.1133 0.6509 0.8445 1.2421 0.1706 0.5899 1.8697 0.9919 1.3984 0.1133 0.7493 1.0505 0.1133 0.3971 1.2569 0.3424 0.9495 0.1133 2.6719 1.3901 1.8162 0.6915 2.1801 0.1767 4-acetamidophenol Acetaminophen 0.0307 0.0307 0.0307 0.0307 0.0307 0.0307 0.0307 0.0307 0.0307 0.0307 0.2753 0.0307 0.0307 0.0307 0.0307 0.0307 0.0307 0.0307 0.0307 1.7247 0.0307 0.0307 1 0.0307 0.0307 0.0307 0.0307 0.0307 0.0307 0.0307 0.0307 0.0307 0.0307 0.0307 0.0307 0.0307 0.0307 0.0307 0.0307 2.3464 0.0307 0.0307 0.0307 0.0307 0.0307 4-acetaminophen sulfate Paracetamol sulfate 0.0042 0.0042 0.0042 0.0042 0.0042 0.0042 0.0042 0.0042 0.0042 0.0042 0.0042 0.0042 0.0042 0.0042 0.0042 0.0042 0.0042 0.0042 0.0042 1.9958 0.0042 0.0042 1.4139 0.0042 0.0042 0.0042 0.0042 0.0042 0.0042 0.0042 0.0042 0.0042 0.0042 0.0042 0.0042 0.0042 0.0042 0.0042 0.0042 0.5861 0.0042 0.0042 0.0042 0.0042 0.0042 4-acetylphenol sulfate 4-Acetylphenyl sulfate 0.3461 0.3461 0.3461 0.3461 0.3461 0.3574 0.3461 0.3461 0.3461 0.3461 0.3461 0.3461 0.3461 0.3461 0.3461 0.3461 0.3461 0.3461 0.3461 0.3461 0.8904 0.3461 0.3461 0.3461 0.3461 1.1096 0.3461 0.3461 0.6319 0.3461 0.3461 1.3742 0.3461 0.3461 0.3461 0.8319 22.3892 2.4985 1 1.0743 1.2384 0.3461 0.3461 0.3461 0.8540 4-allylphenol sulfate 4-Allylphenol sulfate 0.6195 8.6869 3.9503 0.2741 4.1893 4.7771 6.0707 0.4622 0.1138 0.5336 0.0346 1.1694 5.1795 2.7822 0.6718 0.5517 0.4335 0.4054 10.8809 3.4409 1.0542 0.1035 1.4197 0.0346 0.0346 3.9929 0.9458 1.2741 0.4028 0.2421 2.0953 9.4298 0.1869 0.2199 8.4156 0.9999 0.5495 2.6731 0.0907 1.0001 0.4005 1.3908 6.3959 0.0346 0.8557 4-androsten-3alpha_17alpha-diol monosulfate (2) 0.3200 1.4584 3.2824 0.6887 0.7775 3.7904 0.6631 0.9687 2.9186 0.2846 0.0736 1.2756 0.4465 0.3584 0.2547 0.7979 3.5043 3.1105 0.0736 1.2021 1.2259 0.1430 0.4676 0.9435 1.1848 0.6365 0.0736 1.0727 2.5546 1.7664 1.2578 0.0736 0.0736 0.0736 0.0736 0.8039 1.8849 0.5377 1.0313 0.6115 1.1637 0.0736 3.0992 0.9643 2.4994 4-androsten-3alpha_17alpha-diol monosulfate (3) 1.0127 0.6925 0.9554 0.7955 0.8644 0.4114 2.0371 1.2269 2.1691 2.1784 0.1251 1.9089 1.0019 0.8403 1.4345 0.5549 0.6640 2.3508 0.5426 1.1383 1.5380 1.1472 0.9981 0.8085 0.3977 1.9866 1.2532 1.4353 1.8543 0.9873 0.3872 0.8656 0.1251 0.9195 2.0818 1.1367 1.2239 1.4953 0.8713 1.6763 0.6860 0.1523 4.7203 0.6407 0.8053 4-androsten-3beta_17beta-diol disulfate (1) 4-Androsten-3beta,17beta-diol disulfate 0.5186 0.3958 0.5453 1.0883 6.9019 2.1720 17.6194 1.1195 3.1606 17.1923 0.0033 1.6362 0.6132 0.5762 0.8800 0.2239 0.4739 0.9208 0.4701 0.5310 2.3915 1.5076 1.0611 0.9884 0.6686 1.0019 4.9711 0.2798 0.4050 7.1538 1 1.7019 0.6481 1.4919 0.5867 1.0116 1.0729 1.3371 0.5327 0.2117 2.5519 0.6096 2.0259 0.7722 1.0836 4-androsten-3beta_17beta-diol disulfate (2) 4-Androsten-3beta,17beta-diol disulfate 0.6269 0.8317 0.8225 2.4987 1.4307 2.6570 1.3411 1.3680 2.7346 1.4227 0.0678 1.2535 0.4217 0.5224 0.5508 1 1.1235 1.3221 0.6758 0.6450 1.2593 0.4766 0.9609 1.0500 0.4361 1.4029 1.0737 0.3160 1.4252 2.7222 0.8861 0.9625 0.1960 0.7572 0.9170 0.5299 1.2727 1.0391 1.0931 0.4692 1.2868 0.1568 1.5845 0.9050 1.0739 4-androsten-3beta_17beta-diol monosulfate (1) 1.0262 0.7197 2.1041 0.7958 4.0316 1.0402 9.5207 0.8776 2.3147 8.6323 0.2065 3.4710 0.6421 0.7794 1.6578 0.7420 0.9738 1.3218 0.2065 0.5355 1.3756 0.5635 0.8930 1.2900 0.9598 1.2189 1.2250 0.4225 0.8177 3.9412 0.7852 0.4601 0.3511 0.5767 1.1779 0.7602 1.3150 2.6795 0.8015 0.5528 1.3850 0.3211 1.8755 1.3691 1.5930 4-androsten-3beta_17beta-diol monosulfate (2) 0.2626 0.6831 1.3835 1 2.7946 2.3019 9.7535 1.4479 2.0170 6.7903 0.2626 2.6630 0.4808 0.7883 0.5414 0.3674 0.8670 1.2110 0.2626 0.4105 1.6002 1.0683 0.3947 0.9683 0.9456 1.0504 6.0597 0.5588 0.3323 8.9105 0.8953 0.8035 0.9850 0.2626 0.5046 1.1626 0.2626 1.3947 0.8159 0.2878 1.8913 0.7283 3.1114 1.5483 1.0150 4-ethylphenylsulfate 4-Ethylphenol 0.9817 1.4158 1.1444 0.5151 5.9967 0.2614 0.2702 0.4158 0.6868 0.0567 0.0567 8.4792 4.2174 0.8827 1.2575 0.4797 0.1502 0.3928 1.2486 0.8802 9.1728 1.6067 1.4444 0.9265 1.2546 0.8745 1.0183 0.5074 0.9566 1.8803 0.6571 2.9884 0.8811 0.0567 2.5426 1 1.2046 44.0039 4.4294 0.5507 1.0039 1.9023 0.5984 0.5065 3.6897 4-guanidinobutanoate 4-Guanidinobutanoic acid 0.0139 3.9384 1.7282 0.3146 1.3431 0.4840 0.3844 0.8215 0.0139 1.1213 0.6870 4.3789 0.5335 0.2967 1.4041 0.4082 0.6494 0.8462 1.9784 0.5078 0.0483 4.1767 4.1968 4.1164 0.8990 0.9364 1.3183 0.6619 0.0244 1.2786 1.0636 2.3449 1.1738 1.7813 1.6420 0.6510 2.5591 3.8476 1.0313 0.0139 0.6222 0.7127 2.4977 0.6182 1 4-hydroxyhippurate 4-Hydroxyhippuric acid 1.1548 1.0116 0.6086 1.7273 0.7536 6.6107 1.0461 0.9835 1.7434 0.2865 0.1224 0.1224 0.1224 0.4640 0.4744 4.7667 0.1224 0.3012 0.9884 0.4226 0.8027 1.1308 1.2875 0.9734 0.1617 0.1224 0.8879 2.2946 1.2184 1.7926 0.7007 1.0979 0.7595 0.1224 0.9021 1.7214 8.0910 0.7473 0.9782 12.6027 8.0668 1.4064 0.9624 2.3149 1.8265 4-hydroxyphenylpyruvate 4-Hydroxyphenylpyruvic acid 0.7280 0.2223 0.8253 1.0298 1.5328 0.2223 0.2223 1.4931 1.7239 0.8699 0.2223 0.7154 0.2223 0.2223 0.4960 0.2223 0.8832 0.2704 1.2553 1.6244 0.8819 0.7729 1.1303 0.7172 0.2223 1.1611 0.5236 0.2223 1 1.5869 1.8037 0.5463 1.0073 0.5172 1.2289 0.2223 1.4471 1.8580 0.9927 0.7328 0.2223 1.7036 1.0789 0.4340 1.0699 4-imidazoleacetate Imidazoleacetic acid 0.3733 3.1228 1.4292 0.5602 0.7997 1.1720 0.7175 0.9871 2.5540 0.6998 0.2278 1.4642 0.3961 0.2278 0.9916 1.1771 1.0248 0.2278 0.9544 1.1286 1.4647 1.5193 1.5033 1.0084 1.1105 0.8621 1.3014 1.7520 0.5269 0.8704 1.1497 1 0.7384 0.4330 0.8086 0.4807 1.4632 2.0206 0.5772 1.4732 1.1219 1.1271 0.4336 0.9502 0.6144 4-methyl-2-oxopentanoate Ketoleucine 1.3103 0.9352 1.3353 0.6930 0.8382 1.1542 1.5166 1.7654 1.1348 1.5199 0.5413 0.6820 0.6459 0.8269 0.6156 1.7170 0.9744 1.0379 0.6986 0.6480 1.3641 0.9364 0.8016 0.7702 0.8464 1.3035 1.5382 1.1462 0.9793 2.3987 1 0.8591 0.9662 0.7134 1.1926 0.7420 0.7044 0.8105 1.5351 1.3637 1.3471 1.8799 1.1413 1.0338 1.5227 4-methylcatechol sulfate 0.5865 0.5439 0.4799 2.9048 0.5873 1.4105 0.2308 1.0004 1.8384 1.1826 0.2218 0.7242 0.2218 2.4279 0.7125 0.5805 0.5892 0.3363 0.3638 0.8474 6.5323 6.5951 0.8176 0.8855 0.7088 1.2183 1.9957 1.3637 4.9474 1.1526 0.3764 0.5036 3.0050 0.7214 4.6021 1.7562 1.0784 1.2562 0.9996 3.5059 0.5902 1.0202 1.1536 0.3285 2.0692 4-vinylphenol sulfate 4-Hydroxystyrene 0.7282 0.2348 0.4573 1.3206 4.8772 1.7775 0.6117 0.2260 1.0072 0.1682 0.0152 1.9077 0.6463 1.0189 1.2362 0.6513 0.5987 0.4984 1.9821 1.9250 5.2346 2.5536 1.0021 0.4500 1.2957 0.4780 1 0.2545 5.2691 4.3960 0.5283 2.6302 0.5465 0.0856 0.8809 1.3043 3.0512 1.9787 0.6772 3.8730 4.9715 0.3922 0.9979 0.7887 3.3795 5_6-dihydrothymine Dihydrothymine 1.2881 0.8154 1.3057 1.0905 1.0978 1.5785 1.3739 0.8950 1.5200 0.7428 0.5481 1.1438 0.7748 1.3093 0.4514 1.4050 0.8657 0.7987 0.6759 0.9792 1.6280 0.4264 1.3727 1.0130 1.1913 0.8358 0.9017 1.2565 1.2507 1.4272 0.5428 1 0.9865 1.1209 0.7607 1.2406 0.8686 0.5084 0.5413 0.9870 0.8100 1.4738 1.0845 1.3987 0.8854 5_6-dihydrouracil Dihydrouracil 1.4692 0.8122 1.5845 0.7443 1.3527 2.0795 1.2683 0.9315 2.1026 0.8038 0.4876 1.3963 0.7925 1.1304 0.8614 1 1.1936 0.7539 0.5420 0.5321 1.0033 0.8713 1.3246 0.9925 1.0719 0.5904 0.8395 1.4502 1.1452 1.5189 0.7183 0.8645 1.3019 0.9676 1.1437 0.9641 0.8638 0.4497 0.5884 1.6202 0.6318 1.4358 1.0075 1.2027 1.2141 5_6-dihydrouridine 5,6-Dihydrouridine 1.0071 0.6337 1.0825 0.8072 1.4448 1.2316 0.7725 0.8737 1.3730 0.5700 0.5406 1.0238 0.8990 0.7078 0.8675 1.2283 1.1246 1.2596 0.8303 0.9050 0.9781 0.9295 0.9942 1.1441 0.7811 1.0031 0.9851 1.2906 0.9960 1.1440 0.4718 1 0.8531 0.5204 1.0960 1.0058 1.0236 0.7924 0.9662 1.3809 1.0531 1.4898 1.9123 1.1473 1.1214 5-acetylamino-6-amino-3-methyluracil 5-Acetylamino-6-amino-3-methyluracil 0.6280 0.6280 0.6280 0.6280 0.6280 0.6280 0.6280 0.6280 0.6280 0.6280 0.6280 0.6280 0.6280 0.6280 0.6280 0.6280 0.6280 0.6280 0.6280 1 0.6280 0.6280 0.6280 0.6280 0.6280 0.6280 0.6280 0.6280 0.6280 0.6280 0.6280 0.6280 0.6280 0.6280 0.6280 0.6280 0.6280 0.6280 0.6280 0.6280 0.6280 0.6280 1.3720 0.6280 0.6280 5-acetylamino-6-formylamino-3-methyluracil 5-Acetylamino-6-formylamino-3-methyluracil 0.6932 0.6932 0.6932 0.6932 0.6932 0.6932 0.6932 0.6932 0.6932 0.6932 0.6932 0.6932 0.6932 0.6932 0.6932 0.6932 0.6932 0.6932 0.6932 0.6932 0.6932 0.6932 0.6932 0.6932 0.6932 0.6932 0.6932 0.6932 1 0.6932 0.6932 0.6932 0.6932 0.6932 0.6932 0.6932 0.6932 0.6932 0.6932 0.6932 0.6932 0.6932 1.3068 0.6932 0.6932 5alpha-androstan-3alpha_17alpha-diol monosulfate 0.2025 0.2025 0.2025 0.2025 0.2025 0.2025 0.2025 0.2025 0.2025 0.2025 0.2025 1 0.2025 0.2025 0.2025 0.2025 0.2025 1.6685 0.2025 0.2025 0.7406 0.2025 0.2025 0.2025 0.2025 1 0.2025 1.8501 0.5430 0.2025 2.1578 0.2025 0.2025 0.2025 1.5561 0.2025 0.2025 0.3022 0.4928 0.2025 0.2025 0.2025 3.5026 0.2025 0.2025 5alpha-androstan-3alpha_ 17beta-diol-17-glucosiduronate 0.4319 0.4319 0.6654 1 0.4319 1.3576 0.4319 0.4319 0.4319 0.4319 0.4319 0.4319 0.4319 0.4319 0.4319 0.4319 0.4319 0.4319 0.4319 0.4319 0.4319 0.4319 0.4319 0.7615 0.4319 0.4319 0.4319 0.4319 0.4319 1.8941 0.4319 0.4319 0.4319 0.4319 0.4319 0.4319 0.4319 0.4319 0.4319 0.4319 0.7383 0.4319 0.4319 1.2385 1.9245 5alpha-androstan-3alpha_17beta-diol disulfate 5alpha-Androstan-3alpha,17beta-diol disulfate 0.2459 0.2459 0.3468 21.6281 1.0753 4.8455 3.4191 0.2459 1.0719 3.9913 0.2459 0.2459 0.2459 0.2459 0.2459 0.2459 0.6699 1.0104 1.1689 0.2459 1.3956 0.4768 0.4917 0.6581 0.2830 1.0035 2.8005 0.5991 0.9965 2.8689 2.0169 0.9373 0.2459 0.8352 0.4784 0.2459 0.2459 0.2459 0.2459 0.9896 0.6997 0.2459 2.5520 0.4179 1.1360 5alpha-androstan-3alpha_17beta-diol monosulfate (2) 0.1366 0.1366 0.5157 11.4332 0.1366 7.5160 0.9605 0.1366 1 0.5515 0.1366 0.1366 0.1366 0.1366 0.1366 0.1366 1 1.3054 0.1366 0.2971 1.0126 0.1366 0.2885 0.1366 0.6492 0.1366 0.1366 3.6898 1.5326 0.8727 1.8884 0.1366 0.1366 0.1366 0.1366 0.1366 0.1366 0.1366 0.1366 2.0610 0.4769 0.1366 2.7715 0.6043 2.9446 5alpha-androstan-3beta_17alpha-diol disulfate 5alpha-Androstan-3beta,17alpha-diol disulfate 0.1623 0.7424 0.4447 3.7279 0.1685 0.1821 0.3426 0.9491 4.2600 0.0899 0.0899 1.7482 0.9250 1.4485 0.0899 1.0910 0.2131 1.2344 0.6969 0.1698 1.3571 1.6525 0.8574 1.4095 0.4817 1.8860 0.0899 0.7957 1.5651 0.4356 1.8508 0.9090 0.1345 1.4496 4.7296 0.2733 0.0899 1.5439 1 1.2430 0.0899 0.0899 2.2765 1.2583 1.1300 5alpha-androstan-3beta_17beta-diol disulfate 0.0923 0.4249 0.5067 3.2403 2.5278 10.0667 38.2251 0.6267 2.6306 29.7286 0.0923 0.6557 0.6874 0.5349 0.4236 0.1099 0.5165 1.9885 1.2040 0.3617 0.9747 1.5749 0.8638 3.5244 0.8156 1.0253 3.3696 2.1897 0.7206 2.8146 1.0908 2.1445 0.3741 1.1362 0.8652 0.5646 0.6620 0.6327 0.8225 2.0572 2.0540 0.6273 4.3702 2.6748 2.6035 5alpha-pregnan-3(alpha or beta)_20beta-diol disulfate 43.4258 0.5107 0.5107 2.7191 0.5107 0.5107 0.5107 6.4565 0.5107 0.5107 0.5107 0.7287 27.2959 2.4272 0.7674 1.4188 1.1654 3.7310 0.5107 0.5107 0.6540 0.8302 1 0.9803 0.5107 3.9862 0.6002 0.6107 0.5107 0.5107 0.8346 0.6693 0.5107 0.8558 0.5107 0.5107 109.7109 1.6407 37.7877 8.4137 0.5107 0.5107 0.7755 0.8105 0.5107 5alpha-pregnan-3beta_20alpha-diol disulfate 5alpha-Pregnan-3beta,20alpha-diol disulfate 21.5462 1.8269 0.3659 5.7387 0.2046 2.1347 0.4817 9.1294 3.6911 0.7176 0.2247 2.4349 11.5485 6.3680 2.4007 2.1464 1.3034 1.8658 0.8712 0.8438 1.1171 1 0.9995 0.6543 0.1525 2.3482 0.3455 0.6373 2.4799 0.7089 0.8604 1.0388 0.2125 1.0005 0.9218 0.7157 81.2360 1.6870 23.8690 2.1368 0.9825 0.4214 0.8793 0.6337 0.5233 5alpha-pregnan-3beta_20alpha-diol monsulfate (2) 15.8378 1.4945 0.9921 4.5806 0.0349 1.7162 0.0349 2.0530 1.1423 0.1681 0.3293 2.3859 11.1069 2.9600 1.3436 2.7862 1.9137 1.6384 0.5124 1.0079 0.4725 0.5401 0.4400 0.4064 0.3041 1.3819 0.3164 1.8198 3.9616 0.5930 0.3587 0.2647 0.0631 0.0677 1.1359 0.7379 37.8957 2.8295 19.7113 3.9914 0.3063 0.2045 0.8451 0.6472 0.8577 5-dodecenoate (12:1n7) 5-Dodecenoic acid 1 1.7043 1.5841 1.7633 0.3157 2.6307 4.7926 0.7352 0.3684 10.4707 1.4442 0.0025 2.2614 3.6794 0.4374 0.4930 1.1343 0.8196 0.2560 0.1384 0.4411 2.7469 1.3403 3.0790 1.1767 0.3346 1.2588 1.5646 0.3710 1.2096 0.5643 1.1622 2.8151 0.6162 0.3011 0.9113 0.0719 0.8929 0.6908 1.1250 1.0887 2.9032 0.3225 0.4860 0.6656 5-dodecenoylcarnitine (C12:1) CAR 12:1(5) 0.1143 1.4144 2.8059 2.1371 0.1282 1.9642 1.9102 0.2608 0.5144 5.4691 1.4248 0.0915 2.5676 2.3144 0.0451 1.2221 1.8060 0.2801 0.0928 0.3016 0.4156 4.0938 1 2.6621 1.0331 0.4106 1 3.2835 0.3366 2.3624 0.9240 1.3145 2.0445 0.0715 0.8359 0.3308 0.0451 0.5838 0.1406 2.2877 1.3408 2.0284 0.3956 0.4049 0.3802 5-hydroxyhexanoate 5-Hydroxycaproic acid 0.0623 0.0623 0.9898 0.0623 3.2943 1.0956 4.7051 1.4944 1.2127 2.2677 0.7809 0.9335 0.4421 0.0623 0.0623 0.9857 0.0623 0.5070 1.7948 1 1.1468 1.8018 0.7884 0.7841 0.0623 0.3828 1.1939 0.0623 1.7093 0.7779 0.7233 1.2028 0.5466 0.4437 1.1761 1 0.0623 0.0623 0.8179 1.1692 0.0623 1.6131 0.0623 1.4249 0.7531 5-hydroxyindoleacetate 5-Hydroxyindoleacetic acid 0.8265 0.1619 0.4299 0.1619 1.2420 1.1314 4.1847 0.9230 0.6348 0.1619 0.1619 0.6276 0.8497 0.3867 1.0770 2.6686 0.2151 0.1927 1.7928 1 5.2632 1.0624 1.3054 0.6330 0.1619 0.1619 0.1619 1.2209 1.1308 0.6827 5.8639 0.9443 0.7795 0.5788 0.5797 1.1934 4.9975 4.7489 5.1399 4.7199 0.3340 1.2948 0.7964 1.4887 0.4562 5-methylthioadenosine (MTA) 5'-Methylthioadenosine 1.0030 0.3911 0.3911 0.3911 0.3911 0.3911 0.3911 1 0.4856 0.7261 0.3911 0.3911 0.3911 0.3911 0.5256 0.3911 0.3911 0.3911 0.3911 0.3911 0.3911 0.3911 1.1549 1.2988 0.3911 0.3911 0.3911 1.0966 0.9970 0.3911 0.3911 0.3911 0.3911 0.3911 0.3911 0.3911 0.9395 0.3911 0.3911 3.7054 0.3911 1.5569 0.9198 0.3911 1.1827 5-methyluridine (ribothymidine) Ribothymidine 1.1138 0.7627 0.8316 0.1252 1.1613 0.7190 0.7334 1.1445 1.0591 0.6704 0.2346 1.0860 0.6281 0.8202 0.9149 1.0066 1.0322 1.1854 0.7948 1.1819 0.6819 0.6255 1.0137 0.7595 0.8082 1.0169 1.0203 0.9912 1 1.1557 0.5951 0.9278 0.9708 1.1077 0.8702 1.1362 1.0088 0.7824 1.0416 1.1720 1.0157 1.5944 1.0437 0.9476 1.2493 5-oxoproline Pyroglutamic acid 0.5557 30.4889 1.1185 0.9148 1.0838 1.4636 1.6690 0.4622 0.7358 1.0402 1.0998 1.2128 0.9964 1.0401 0.9424 0.7050 1.1778 0.9681 0.2691 0.9711 0.6845 1 1.1688 1.2234 0.8617 1.2833 1.1598 0.7155 0.5454 1.2446 0.8677 0.9702 0.9888 1.2488 1.1588 1.1773 1.0036 30.3463 1.1282 0.8194 0.3743 0.5258 1.6012 0.6344 0.5676 6-bromotryptophan 6-Bromotryptophan 1 0.8742 0.3401 0.9395 0.3183 1.7332 1.5212 0.9955 0.8059 0.7628 0.5391 0.6693 0.7114 0.8365 0.6112 1.3450 1.2799 1.6036 1.3183 1.2750 1.1727 0.3959 1.1081 0.6505 0.9636 0.7215 0.8901 1.5012 2.5288 1.2402 0.8031 1.4040 0.6348 1.0045 1.5843 0.6426 0.5899 1.0945 1.0608 0.7549 1.2898 1.4981 2.2315 1.0075 1.7657 6-oxopiperidine-2-carboxylic acid 6-oxopiperidine-2-carboxylic acid 2.0092 0.9838 0.9282 0.7253 0.7138 1.4620 0.3888 1.1775 1.9344 0.3866 0.5480 0.7813 1.7179 0.7212 0.4272 1.1728 1 1.2321 0.4359 0.7919 0.5586 1.5020 1.0162 1.5336 0.5019 0.6164 1.7941 2.2544 1.5315 1.4000 0.6613 1.3150 0.4408 0.2768 1.9526 0.6359 0.8221 0.3698 1.0277 1.5730 1.0769 1.3767 0.6778 2.5009 1.0640 7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca) 7alpha-Hydroxy-3-oxo-4-cholestenoic acid 1.1093 0.7854 0.9580 0.4235 1.2135 1.5437 1.2110 0.8269 1.2793 0.5728 0.3326 1.1387 0.9735 1.1533 0.8041 2.3687 0.8922 1.1019 1.0678 1 0.5487 0.6247 0.9995 0.7253 0.6401 0.5983 1.8611 2.0342 1.4738 1.4624 0.7327 1.0602 1.1879 0.8318 1.2072 1.0005 1.2363 0.5796 0.9376 0.9495 1.4547 2.3331 0.9726 1.1449 0.9935 7-methylguanine 7-Methylguanine 1.0781 0.2123 1 0.8709 1.7779 0.6342 0.2552 1.1112 1.0626 1.4386 0.1643 1.0182 1.1288 0.0751 0.8729 0.0712 0.9962 0.9465 0.9250 1.2253 1.1974 1.1312 1.3593 1.0065 0.0814 0.9735 1.0774 1.7237 1.0961 1.7413 0.6661 0.8476 0.9101 0.9935 0.9068 0.1388 1.0337 0.9628 1.1898 1.8458 0.3885 1.6577 1.5457 0.4404 1.2737 7-methylurate 7-Methyluric acid 0.5091 0.5091 0.5091 0.5091 0.5091 0.5091 0.5091 0.5091 0.5091 0.5091 0.5091 0.5091 0.5091 0.5091 0.5091 0.5091 0.5091 0.5091 0.5091 1 1.5873 0.5562 0.5091 0.5091 0.5091 0.5091 0.5091 0.5091 0.5091 1.0984 0.5091 0.5091 0.5091 0.5091 0.5091 0.5091 0.5091 0.5091 0.5091 0.5091 0.5091 0.5091 0.5431 1.4569 0.5091 7-methylxanthine 7-Methylxanthine 0.2720 0.2720 0.2720 0.2720 0.2720 0.2720 0.2720 0.2720 0.2720 0.9489 0.2720 0.2720 0.2720 0.2720 0.2720 0.2720 0.2720 0.2720 0.2720 1 1.2539 0.6708 0.2720 0.2720 0.2720 0.2720 0.2720 0.2720 0.9231 1.1523 0.2720 0.2720 0.2720 0.2720 0.2720 0.2720 0.2720 0.2720 0.2720 0.2720 0.2720 0.2720 1.8773 1.0511 0.2720 acetoacetate Acetoacetic acid 0.7358 0.9538 1.0028 0.5372 0.3517 0.7918 1.0724 0.9313 2.1101 6.8630 6.9547 0.4896 0.7089 1.0462 1.1053 1.0200 1.3984 0.6262 0.5494 0.8507 1 1.3715 0.7524 0.9161 1.4934 0.4110 0.6200 0.7971 1.2934 1.5437 0.9620 1.7456 1.2337 0.5070 0.6490 0.7331 1.3171 0.6004 0.6903 2.0164 2.2863 2.7897 1.2473 1.5407 1.0765 acetylcarnitine CAR 2:0 0.6097 0.8409 0.8891 1.0869 1.8906 0.4794 1.2178 0.9930 0.8327 2.0950 1.2096 0.9428 0.6051 0.7636 0.9023 1 0.9618 0.9399 0.6980 0.4800 1.1398 0.9674 1.1180 1.1460 0.7331 0.7184 0.5968 1.5249 1.0746 1.3219 0.8565 1.7500 1.7284 0.7292 1.4206 0.4845 1.0070 0.9904 1.0087 1.0861 1.3274 2.3675 1.5492 1.0381 1.3373 acisoga Acisoga 1.1509 1.3961 1.1715 0.6934 0.5046 1.1123 0.7464 1.0128 1.3192 0.6221 0.0996 1.0339 1.0497 0.9116 0.9872 1.8809 0.7193 0.7768 1.2207 1.1203 1 1.2724 1.1700 0.8565 0.3820 1.0505 1.2613 3.0360 0.6147 1.2693 0.5665 0.8898 0.7751 0.6633 0.7567 0.6081 1.1321 1.3713 0.8573 0.7015 1.8585 1.5323 1.1288 0.4452 0.3613 adenosine Adenosine 0.4148 0.0673 1.1358 2.1683 0.0673 0.0673 0.0673 4.7038 0.6522 0.9917 3.3012 0.0974 0.6975 1 3.1900 0.2840 1.7437 0.0673 0.0673 1.5437 2.3853 0.7835 0.0673 4.6294 0.0673 0.0673 2.4845 1.4283 0.8602 0.7990 0.8642 0.6940 1.2591 0.0673 0.0673 0.1061 0.0673 0.0981 1.1098 16.4297 0.0862 0.7244 0.0673 50.6698 1.6529 adenosine 3^_5^-cyclic monophosphate (cAMP) 3',5' cyclic AMP 0.7988 0.7988 0.7988 0.7988 0.7988 0.7988 0.7988 0.7988 0.7988 0.7988 0.7988 0.7988 0.7988 0.7988 0.7988 0.7988 0.7988 0.7988 0.7988 0.7988 1.1162 0.7988 0.7988 0.7988 0.7988 0.7988 0.7988 0.7988 1 0.7988 0.7988 0.7988 0.7988 0.7988 0.7988 0.7988 0.7988 0.7988 0.7988 0.7988 0.7988 0.7988 0.7988 0.7988 0.7988 adenosine 5^-monophosphate (AMP) AMP 0.0398 0.0398 3.5109 0.0398 0.0398 0.0398 0.0398 8.2418 0.0398 0.1663 0.0398 0.0398 0.0398 0.0398 2.7131 0.9291 2.1449 0.0398 0.0398 6.1006 0.7839 0.0398 0.0504 0.0398 0.0398 0.0398 0.0398 0.1866 0.6500 1 0.0398 0.0398 0.0398 0.0398 0.0398 0.0398 0.0398 0.0398 0.0398 3.8704 0.0398 0.0398 0.0398 1.8134 0.0398 adrenate (22:4n6) Adrenic acid 2.0118 0.0408 0.0408 0.6665 0.0408 1.2925 0.1182 0.0408 0.9112 3.1669 1.7678 0.1767 1.2539 1.3830 0.0408 0.1851 3.1728 0.0408 0.0408 0.0408 0.2893 0.8247 0.0408 3.3022 0.0408 0.0408 1.8547 1.2256 0.3986 1.3640 0.1378 0.0408 0.1015 0.3762 1.1753 0.0408 0.0408 0.3871 1.0888 0.2348 0.1621 3.3259 0.0408 0.0408 1.6050 ADSGEGDFXAEGGGVR* 0.2592 0.2592 0.2592 0.2592 0.2592 0.2592 2.2176 0.2592 0.2592 0.2592 0.2592 0.2592 0.2592 0.2592 0.2592 0.2592 0.2592 0.2592 0.2592 0.2592 0.2592 0.2592 0.2592 0.9629 1 0.2592 0.2592 0.2592 0.2592 0.2592 0.2592 0.2592 10.1178 0.2592 0.2592 0.2592 0.2592 0.2592 0.2592 0.2592 0.2592 0.2592 0.2592 0.2592 0.2592 alanine Alanine 0.8783 1.6776 0.9603 0.9055 0.9887 1.5507 0.7976 1.4978 1.1976 0.6727 0.3505 1.1163 0.7614 0.9984 0.9301 1.6738 1.0505 0.8173 0.8118 1.3527 1 0.8318 0.6902 0.6553 0.5243 1.6952 1.0447 1.9198 1.4019 1.0353 0.8238 1.0048 0.8215 0.8290 0.9380 1.0331 0.5552 1.3290 0.9892 1.3226 1.5424 1.4076 1.2046 1.0016 1.2757 alanylleucine Ala-Leu 0.1502 0.1502 0.1502 0.1502 0.1502 0.1502 0.1502 0.1502 0.1502 0.1502 0.1502 0.1502 0.1502 0.1502 0.1502 0.1502 0.1502 0.1502 0.1502 0.1502 0.1502 0.1502 0.1502 0.9101 1.3427 0.1502 0.1502 0.1502 0.1502 0.1502 0.1502 0.1502 1.0899 0.1502 0.1502 0.1502 0.1502 0.1502 0.1502 0.1502 0.1502 0.1502 0.1502 0.1502 0.1502 allantoin Allantoin 0.4635 0.7289 1 1.0923 0.9191 2.9755 0.9143 1.4090 2.7371 0.4915 0.2301 12.1477 0.8933 0.4947 0.3848 0.2301 1.1019 1.2740 3.7027 0.2301 0.2301 1.5216 1.3462 1.9800 0.6252 0.9683 0.6363 1.5285 0.2301 1.4191 0.9952 1.1084 0.6890 1.1268 1.8761 0.6971 0.6098 7.6029 0.4698 0.9461 1.9811 0.9121 1.4290 1.0539 0.7261 allo-isoleucine Alloisoleucine 1.0146 0.4102 0.4102 0.4102 0.9854 2.1746 2.7897 1.1407 0.7176 0.9125 0.4102 0.4102 0.4102 1.1361 0.5370 0.4102 0.4102 0.9102 0.7235 0.4102 1.2210 0.4102 0.5933 0.8544 0.4102 0.4102 0.4625 1.8021 0.7194 0.4102 0.4102 1.2712 0.8821 0.8312 0.4102 0.4102 0.4102 0.4102 0.5204 1.5925 1.3825 1.1750 1.6755 1.0875 1.3199 alpha-hydroxycaproate 2-Hydroxyhexanoic acid 2.2796 0.2591 1.9382 0.5675 5.9778 0.2494 0.1412 1.9185 2.5293 1.3069 0.6105 3.0208 0.5060 0.1412 0.2524 0.5810 4.1591 0.2174 0.8650 3.3571 0.7974 0.3254 1.8178 1.1669 0.1412 1.8700 0.1412 0.4452 1.4582 0.2232 1 2.3395 0.1412 2.5891 0.9071 0.1412 1 1.0075 0.7227 0.2338 0.1412 0.9370 2.2818 0.1412 1.3259 alpha-hydroxyisocaproate 2-Hydroxyisocaproic acid 1.3025 0.0448 0.9611 0.6284 0.4374 0.0448 0.3812 2.1625 3.5728 1.8048 0.0448 0.8462 0.0448 0.2737 0.7608 0.3673 1.7749 0.0448 1 0.6026 1.0389 0.7506 1.1735 0.8343 0.0448 1.5576 1.4252 1.7054 1.0472 2.5261 0.8214 0.7402 0.9533 0.8556 1.0610 0.0448 0.8400 1.2303 1.4732 1.9232 0.0448 1.4125 0.0448 0.0777 2.4238 alpha-hydroxyisovalerate 2-Hydroxy-3-methylbutyric acid 0.6589 0.0631 1.2062 0.0285 1.6018 1.2911 10.4035 1.2134 2.4316 11.9611 0.4111 0.6588 0.3335 1.0562 0.8357 0.4819 1.3192 0.7914 0.8573 0.7256 1.1637 1.7695 2.2727 0.6968 0.8616 0.6842 3.1182 0.0285 0.6308 7.8006 0.4851 0.8762 0.5789 1.3885 1.1238 0.9896 0.7735 0.1366 1.1221 2.5568 1.9160 0.9564 1.0475 1.0104 2.1947 alpha-ketoglutarate 2-Oxoglutaric acid 1.5407 0.7186 1.0727 0.5525 0.8291 0.8287 2.3742 0.6202 3.1219 1.9206 0.5450 1.1846 0.5596 0.7087 1.1852 1.2961 0.8089 0.7970 0.6803 1.1757 1.6841 1.3073 0.5089 0.6445 0.8840 0.4856 1.0326 1.2874 1.1501 0.6747 0.9674 0.6792 1.1160 0.6865 0.7444 0.7522 1.3424 0.4856 0.8756 3.7846 1.6955 1.8832 1.4434 1.3813 1.3083 alpha-tocopherol alpha-Tocopherol 1.8691 0.6630 0.9860 0.6000 1.0597 0.9998 1.2586 1.0265 1.0002 0.9713 0.4856 1.4100 1.0192 1.0690 0.8462 1.6468 1.2437 0.7030 0.6285 1.2395 1 0.9272 0.8442 0.7596 0.6862 0.6763 0.4074 0.9817 0.7274 2.2813 0.9882 1.9849 1.2164 0.8729 1.6052 1.2493 0.8784 1.0352 1.0099 1.0495 1.1010 1.7733 0.8336 1.0335 0.9295 andro steroid monosulfate (1)* 5alpha-Androstane-3alpha-ol-17-one sulfate 0.1110 0.1110 0.1110 0.1110 0.1110 0.9754 0.1110 0.1110 2.7391 0.1110 0.1110 0.1110 0.1110 0.1110 0.1110 0.1110 1 0.1110 0.1110 0.1110 0.1110 0.1110 0.1110 0.1110 0.1110 0.1110 0.1110 0.1110 0.1110 0.1110 0.1110 0.1110 0.1110 0.1110 0.1110 0.1110 0.1110 0.1110 0.1110 0.1110 1.0246 0.1110 0.1110 0.1110 0.1110 androsterone glucuronide Androsterone 3-glucuronide 0.6676 0.7588 1.8304 1.2903 0.4082 2.2482 0.4742 0.6044 0.6661 0.3082 0.2769 1.2483 0.5951 0.8713 1.0687 0.6646 1.3022 1.9417 0.4659 1.0141 0.9859 0.3437 0.4501 2.3931 1.1677 1.0309 0.7926 2.0968 1.8181 1.1334 0.9728 0.6927 0.2769 0.3900 2.7380 0.8055 1.2880 0.9313 1.6161 3.0015 2.1029 0.2960 1.4611 2.7865 2.8511 androsterone sulfate 5alpha-Androstane-3alpha-ol-17-one sulfate 1.0304 0.6503 1.5686 0.7367 0.6257 0.2206 1.1497 0.6290 0.7095 1.1258 0.0957 1.8814 0.8610 1.0349 1.4346 0.7220 0.5198 1.3026 0.3090 0.9696 1.9088 1.1571 0.3449 1.0623 0.4127 2.6555 0.8663 1.5594 2.5053 0.8354 0.6503 1.7383 0.1462 0.4354 4.0599 1.0901 1.0650 1.2970 1.1718 1.4398 0.2723 0.0957 4.4887 0.9651 0.7345 arabinose Arabinose 0.1742 2.5770 1.0472 0.7512 1.1254 0.7402 1.1546 0.5848 0.4398 1.6508 1 2.3106 0.9066 0.9730 2.5002 0.6834 1.3451 0.9177 1.0270 0.7868 0.1681 3.0430 1.9677 2.7077 1.1795 0.5598 1.4182 0.6569 0.3440 1.3019 1.3231 1.4367 0.7695 1.1456 0.6817 0.6397 3.4007 2.3648 0.6262 0.4875 1.0508 0.7472 3.6158 0.8839 0.9611 arabonate Arabinonic acid 0.2946 2.1441 2.0312 0.8465 0.9954 1.0634 1.4200 0.8779 0.3832 1.3320 2.7367 2.7953 1.2116 1.1050 1.9125 0.6633 1.5451 0.6225 0.8086 0.9604 0.2028 3.2404 3.7302 2.3317 0.8872 1.0046 1.1400 0.9922 0.2028 0.9076 1.5231 2.0453 0.8695 0.9763 0.9138 0.6855 2.6333 1.6872 0.7849 0.5100 0.9020 0.9756 2.2731 1.0078 0.9029 arachidate (20:0) Arachidic acid 1.9445 0.2561 0.7575 1.1827 0.6078 2.6468 0.3052 2.2867 2.4603 4.8093 1.6186 0.7212 1.2788 0.4303 2.0400 0.4788 1.9102 0.4555 1.5302 0.5239 0.6304 1.6533 2.5186 2.4052 0.0719 1.7120 1 2.0156 1.5535 0.6817 0.4298 0.5353 0.6458 2.4780 1.3868 0.3414 0.4505 0.2500 1.5073 0.3157 0.2634 3.4057 0.1825 0.4071 2.3314 arachidonate (20:4n6) Arachidonic acid 1.0438 1.0359 1.2043 0.9792 1 1.1352 0.8797 0.8717 1.2499 2.1477 0.5810 1.0115 0.8138 1.1381 0.5032 1.0453 1.0619 0.7278 0.8601 0.8548 0.9851 0.8273 0.8040 2.3832 0.8022 0.6275 0.6803 1.6539 1.2002 1.7756 0.5993 1.6677 2.1953 0.8136 1.0969 0.9640 0.8650 1.4215 1.0550 1.1411 1.0237 3.0482 0.9885 0.9152 0.8934 argininate Argininic acid 0.7503 0.0856 1 0.0856 1.1571 0.6550 0.0856 0.8822 0.7776 0.0856 0.0856 1.9344 0.3104 0.1872 1 1.7090 0.0856 0.5039 2.1615 1.0348 3.2040 0.0856 2.5791 0.4941 0.5575 0.5156 0.1116 2.0698 1.7895 0.0856 0.0935 0.3214 2.2536 0.6789 1.0972 0.1904 3.3298 2.4428 1.0497 2.0936 0.4577 4.9500 0.3571 1.2745 1.1423 arginine Arginine 0.0266 1.1935 1.1343 1.3322 0.8857 1.0032 1.0396 0.8951 0.0424 1.1861 1.3595 1.0396 1.0885 0.9968 1.1064 0.5987 1.0032 0.8592 1.0986 1 0.0260 1.2869 0.9636 1.1165 1.1566 1.0575 1.0542 0.8334 0.0512 0.8872 1.1333 0.8676 0.9275 1.2215 0.8367 1.0137 0.9600 1.1094 0.8774 0.0172 0.9263 0.7744 0.9267 0.8217 1.0261 asparagine Asparagine 0.0570 1.0319 1.0561 1.2034 0.9472 1.0371 1.0253 0.9787 0.0966 1.1256 1.2390 1.0156 1.0434 1.0038 1.1080 0.5997 1.0398 0.8443 1.2001 1 0.0644 1.1458 0.9203 1.0093 1.0629 1.0201 1.1050 0.8507 0.0673 0.8554 1.2165 0.8834 0.9927 1.0967 0.8626 0.9317 1.0379 0.9962 0.8953 0.0749 0.9462 0.8236 0.9635 0.8416 1.0214 aspartate Aspartic acid 0.0439 1.1544 1.0196 1.2298 1 1.0192 0.9669 0.9381 0.0580 1.1536 1.2332 1.0202 1.0081 0.9818 1.0921 0.6997 1.0429 0.8693 1.1904 0.9938 0.0247 1.1566 0.9917 1.2495 1.0028 1.1314 1.0967 1.0446 0.0281 0.9046 1.1300 0.9084 0.9657 1.1361 0.8933 0.9972 0.9724 1.0872 1.1199 0.0340 0.9274 0.8661 0.9313 0.8750 1.1638 aspartylleucine Asp-Leu 1.5920 0.1808 0.8137 0.1808 0.1808 1.4441 0.6328 1.9851 2.0461 0.1808 0.1808 0.3397 0.7098 0.1808 0.1808 1.6857 0.1808 1.6150 1.1319 0.4753 0.1808 1.0238 1.3406 0.7099 0.1808 0.2373 0.2437 0.9765 0.9762 1.2945 0.1808 1.4343 1.0926 1.2062 1.2893 0.1808 1.0235 0.3671 0.6179 0.7324 0.7495 0.7724 1.0904 0.8701 1.2053 azelate (nonanedioate) Azelaic acid 1.3024 0.5209 0.8707 0.7925 0.9766 0.9128 1.1541 1.0942 0.9824 1.4885 0.6507 0.9448 0.8852 1.0176 1.2746 0.9882 1 1.1840 1.1764 1.1174 1.4838 1.6145 1.5036 0.8468 1.1537 1.2353 0.9879 1.2970 1.1464 0.6136 0.8415 1.1647 0.9141 1.1456 1.1866 0.9653 0.8886 0.6486 0.7663 0.9532 2.1606 1.8073 0.9515 1.2449 0.9600 benzoate Benzoic acid 1.2904 0.9721 1.7396 1.1115 1.7857 1.0129 1.1501 0.6978 0.6504 1.4938 0.5817 1.0278 1.0319 0.8970 0.5970 1 0.6753 0.9263 0.9223 1.6548 1.7468 0.5019 0.6438 1.2117 1.0506 0.7121 0.9764 0.7622 0.6831 0.5725 1.7963 1.3275 1.4057 0.9871 0.9559 1.3355 0.5940 0.4836 1.0944 1.1120 1.1099 1.5965 0.8512 1.1033 0.7352 beta-alanine beta-Alanine 0.6055 2.3693 0.6055 0.6055 0.6055 1.8183 1.3678 0.7191 1.2184 1.5685 0.6055 0.9843 0.6367 1.4635 0.8522 1.3376 1.0022 0.7849 0.6055 0.6055 0.8026 0.6055 0.8512 0.6055 1.2062 0.9978 0.6055 1 1.0223 0.6055 0.7270 0.6055 0.7264 1.1531 0.6055 1.4297 1.1496 1.5252 0.6095 0.8042 0.7266 0.9282 1.6962 0.8860 1.2886 beta-hydroxyisovalerate 3-Hydroxyisovaleric acid 1.3695 0.6652 1.2306 0.5293 1.1133 0.6518 1.6392 1.4656 1.3621 1.4412 0.6108 1.0088 1.0370 0.7010 0.8328 0.9574 1 0.9975 0.5293 0.5293 1.3431 0.6889 0.9925 0.5943 0.6803 0.5437 0.9900 1.4100 1.3045 1.4211 0.5293 0.5293 0.6955 0.6644 0.9511 0.7852 1.1298 0.8248 1.2194 1.5606 1.0515 1.3768 0.9594 1.0118 1.0025 beta-hydroxypyruvate Hydroxypyruvic acid 0.2064 1.4569 0.7312 1.0253 0.7139 1.0551 0.9044 0.7641 0.3467 1.2902 0.2064 1.3623 1.1375 0.9874 1.0175 0.2064 1 1.0776 1.0117 0.7479 0.2064 0.2064 0.9521 1.1398 0.9144 1.0819 0.2064 0.9964 0.2064 0.2064 1.0819 0.2064 0.9047 1.1253 0.2064 0.9508 1.1422 1.1236 1.0211 0.2064 1.0036 0.7434 0.7953 0.7767 0.9501 betaine Betaine 1.2602 1.0799 0.7927 0.7213 0.6738 1.1243 0.5915 1.3751 1.6206 0.4818 0.4873 0.6793 0.7449 0.7997 0.8069 1.1487 0.8425 0.8381 0.8181 1.2315 1.0450 0.4242 1.1619 0.9201 0.8003 1.4290 0.6800 1.3030 1.9106 2.0831 0.6908 1.1599 1.2297 1.1018 1 0.8284 0.4331 0.7546 0.7791 1.1436 1.2036 1.7081 1.1647 1.2221 1.3867 bilirubin (E_E)* Bilirubin 1.3548 1.2523 1.8248 1.1174 0.7055 0.9382 0.9895 1.5318 0.8299 1.7188 0.0183 1.3355 0.4473 0.7883 0.3591 1.1792 1.7150 0.4731 0.3242 1.1159 1 0.9415 3.5316 0.9763 3.7618 0.7526 0.7279 1.4515 0.6810 1.2783 0.3300 1.9093 0.6221 1.0282 0.4752 0.2268 0.4097 0.5003 0.6514 1.2057 1.0105 1.1417 1.1935 1.0994 5.1040 bilirubin (Z_Z) Bilirubin 2.3120 2.8888 1.0970 0.2492 0.5545 0.6923 1.6840 3.0659 1.5089 0.8435 0.1505 1.3764 0.2803 0.6065 0.3976 0.9030 1.5579 0.4842 0.2504 1.2607 2.0115 0.7376 5.8193 0.7186 3.9002 0.2531 0.5040 2.0211 1.4635 1.5836 0.1505 1.4574 0.3235 0.9111 0.7152 0.2200 0.3890 0.5013 0.3595 1.4808 1.0889 1.2724 1.1500 2.6132 8.4896 biliverdin Biliverdin 0.6769 6.7286 1.8130 4.0775 0.1205 0.4516 0.1205 1.0807 0.1205 0.7481 0.1205 0.1205 0.1205 0.9193 0.1205 0.8391 2.2564 0.1205 0.1205 0.6471 1.1609 0.3476 6.0902 0.1205 5.6899 0.1205 0.1205 1.4429 0.7384 1.3288 0.1205 2.7363 0.1205 0.1699 0.1205 0.1205 0.1205 0.8706 0.3993 0.1205 3.2839 0.5948 0.5838 1.9854 21.1497 biotin Biotin 0.4574 1.0432 1.0627 1.2412 0.9369 0.9200 1.1518 0.8803 0.4574 1.1801 1.1520 1.0217 1.1673 1.0116 1.1496 0.4574 0.8971 0.8491 1.1617 1.0295 0.4574 1.1290 0.9123 1.0254 0.9609 0.9705 1.0328 0.8408 0.4574 0.8770 1.1521 0.8546 0.9699 1.1116 0.7766 0.9720 0.9815 1.0929 1.0209 0.4574 0.9884 0.8326 0.9823 0.7687 1.0356 bradykinin_ des-arg(9) Bradykinin 0.0238 0.0238 0.0238 0.0238 0.2709 1.5926 1.4626 0.0238 0.0238 0.1242 1 0.0238 0.4907 0.0238 0.0238 15.7402 0.0238 0.0238 0.0238 0.0238 2.0574 0.0238 0.0238 2.2381 1.8602 0.0238 0.0238 0.0238 0.5874 0.0238 2.1740 0.0238 1 0.0238 0.0781 0.2017 0.0238 0.1552 0.0238 0.0238 0.0238 1.3306 0.0238 0.0238 0.0238 bradykinin_ hydroxy-pro(3) Bradykinin hydroxyproline 1.2629 0.5255 0.5255 0.5255 0.5255 1.5226 0.8916 0.5255 0.5255 9.2361 0.8436 0.5255 0.5255 0.5255 0.5255 0.5255 0.5255 0.5255 0.5255 0.5255 1.2441 0.5255 0.5255 0.5255 0.5255 0.5255 0.5255 0.5255 0.6798 0.5255 0.5255 0.5255 0.5255 0.5255 1 0.5255 0.5255 0.5255 0.5255 0.5255 0.5255 1.1084 0.5255 0.5999 0.5255 butyrylcarnitine CAR 4:0 0.6724 0.5796 1.2163 0.7861 0.8458 0.7193 0.9398 0.8791 0.7718 0.8406 1.6626 2.1579 0.8630 0.8591 1.1487 0.6938 2.1079 0.6447 0.5951 0.4779 1.7782 1.6011 0.9917 1.0083 0.5736 0.7077 0.6053 1.4938 1 1.1146 0.6334 1.0568 1.1650 1.0548 1.0397 0.3661 1.1668 1.5140 0.6993 1.1965 1.7104 3.0522 1.8978 1.8111 1.8201 caffeine Caffeine 0.1020 0.0443 0.0389 0.0634 2.3999 8.4709 11.9053 0.3098 3.6574 13.7416 0.8902 0.5776 0.7976 0.0435 0.5227 0.0252 1.7391 0.4567 3.0310 12.1765 2.2805 2.8675 1.1113 0.3781 0.2895 0.0059 1.1098 1.1811 11.6571 6.1125 0.1798 0.0118 1.2590 2.3648 0.0059 0.5630 0.8887 0.2873 0.8154 2.3486 4.0839 0.0888 14.0904 4.3874 1.8064 caprate (10:0) Capric acid 1.1693 1.0311 1.3678 0.9837 0.8062 1.9559 1.3511 0.9631 1.0255 2.4124 2.7337 1.1115 0.9221 1.1973 0.7364 0.8144 1 0.9389 0.6770 0.6555 0.8181 1.9352 2.1403 1.2927 0.9042 0.6913 1.2411 1.1767 0.7574 1.1126 2.4169 1.0990 1.3855 0.8984 0.6423 1.0115 0.7674 0.8073 0.9885 0.7394 1.2769 1.5626 0.7280 0.9044 0.7056 caproate (6:0) Caproic acid 1.0704 1.0980 0.8760 0.9705 1 1.4135 1.4935 1.1908 0.8571 0.6337 1.0449 0.6945 1.3801 1.0623 1 1.0287 1.0403 0.7203 1.2330 0.8148 0.7799 0.8551 1.1739 0.8833 1.0156 2.0226 0.8090 0.6337 1.8186 0.9624 0.8809 1.1329 0.9919 1.1559 1.0836 0.8930 1.2709 0.7563 0.9224 0.8454 0.9931 0.9880 0.7996 1.0940 1.0290 caprylate (8:0) Caprylic acid 1 1.0068 1.4548 1.0108 0.9529 1.8141 1.5991 1.2585 1.1598 1.5136 1.4728 0.8220 0.8951 0.9315 1.1468 1.1672 0.9868 0.8161 0.7113 0.7218 0.8715 2.0410 1.7070 0.8761 0.7782 0.6333 0.7405 0.9932 0.8549 1.3807 1.4236 0.9916 1.2815 0.9528 1.0471 1.0742 0.9539 1.0565 0.9668 0.7888 1.7870 1.2104 0.6841 0.7073 1.0140 carnitine Carnitine 0.6253 0.8614 1 0.7107 1.3494 0.3859 1.0639 0.9837 1.1173 0.5789 0.2213 1.0668 0.8589 1.0163 0.9749 1.1292 0.9926 1.1299 0.5732 1.0749 1.0902 0.4661 1.0207 0.8894 0.8271 0.8811 0.6568 1.7218 1.3190 1.3693 0.7202 1.1600 1.2331 0.9039 1.1364 0.7233 0.9016 0.8137 0.9627 1.3372 1.3770 1.8227 1.4337 1.6504 1.1729 catechol sulfate Catechol sulfate 0.5615 1.2794 0.5552 5.4450 0.2523 1.5730 0.6789 0.4918 1.7001 0.1442 0.1442 0.8782 0.3609 1.3131 0.5363 0.9762 0.6164 0.3116 6.9100 1.0056 1.1327 1.0447 0.4406 1.0585 0.5871 0.9944 0.4155 1.0828 1.5509 1.2843 0.4205 2.0606 1.4755 0.2524 2.3060 2.1262 1.5160 2.9094 0.7149 0.6592 3.7814 0.8155 0.9415 1.1937 2.2453 C-glycosyltryptophan* C-Glycosyltryptophan 0.1270 0.1270 0.4206 1.8495 1.5794 0.1270 0.1270 0.5507 3.9994 0.1270 0.1270 0.5038 0.1270 0.1270 0.1270 0.1270 0.1270 0.1270 3.3575 1.6788 0.1270 0.1270 0.1270 0.4883 0.1270 0.1270 0.1270 0.8284 0.1270 0.1270 0.1270 0.1270 3.9613 0.1270 0.2177 0.1270 1 4.9111 0.1270 0.8267 0.1270 1.5706 0.1270 0.1270 0.1270 chenodeoxycholate Chenodeoxycholic acid 1.0826 0.7725 1.2479 0.8465 1 19.6002 1.0879 1.3114 1.4810 0.3071 0.2069 0.9054 0.6398 0.9121 0.8897 1.1970 1.3935 1.1439 1.7063 1.2621 0.5987 0.3908 1.2298 0.4853 0.6875 1.8053 0.9065 1.5649 2.2760 0.9555 0.5036 0.8408 0.6490 1.2658 1.1269 0.7955 0.7891 0.6965 1.8588 1.5523 1.1194 0.4556 2.7854 0.8904 1.8744 cholate Cholic acid 0.2627 1.0093 0.2894 1.5586 1.4616 33.7271 7.4059 1.7978 2.9034 0.4944 0.1968 2.8394 0.4911 0.6351 0.7374 0.6443 0.9327 0.7088 3.1013 1.5926 2.0720 0.5243 1.7311 0.6219 0.4007 5.5029 1 0.5938 5.6833 2.2395 0.4580 6.1112 0.7066 1.1546 0.4567 0.9309 1.2703 2.4045 0.9004 0.9907 0.6183 0.7395 10.2126 1.6517 4.7795 cholesterol Cholesterol 1.2110 0.7782 0.9927 0.5792 1.4045 0.9568 1.1689 1.1690 0.8886 1.0899 0.6689 1.4286 1.0916 0.9957 0.8600 1.6050 0.9811 0.8008 0.5808 1.1239 1 0.9211 0.9211 0.9249 0.7556 0.6260 0.4780 1.0683 0.7405 2.0810 1.2925 1.4325 1.1804 0.8596 1.4872 1.1086 0.8545 1.1003 1.1150 1.0043 0.9281 1.5836 0.9416 1.0866 1.0979 choline Choline 0.3537 0.8238 1.0786 1.1483 0.9675 1.0012 1.1030 1.0119 0.3595 1.0177 1.0863 1.0865 1.0118 0.9784 1.0476 0.7963 0.8940 0.9701 1.0661 0.9678 0.2797 1.0660 0.9777 1.0283 0.9576 1.0468 1.0201 0.9988 0.3397 1.0568 1 1.0433 1.0290 1.1801 0.8956 0.9811 0.8856 0.9223 0.9099 0.4594 0.8801 1.0660 1.0331 0.9030 1.0756 cinnamoylglycine Cinnamoylglycine 1.5831 0.5074 1.8367 0.7927 2.1072 0.5890 9.5011 0.6186 0.4040 15.0761 0.0758 1.0197 1.1101 2.2315 0.4957 0.8010 0.9979 0.2406 0.7562 1.5910 2.7553 0.8835 0.6704 2.9731 0.5189 1.8707 0.0758 0.8769 1.5409 0.2585 0.2303 0.4296 2.9152 0.3420 1.0021 1.3655 0.9803 1.1464 1.5124 0.4808 0.9351 1.4233 1.1695 1.3370 1.2701 cis-4-decenoyl carnitine CAR 10:1 0.6772 2.7934 6.2383 3.2880 0.1667 6.3724 0.8282 0.9741 0.7888 1.0001 0.5585 0.5740 1.2680 1.4133 0.3278 1.7075 1.6607 1.2249 0.9931 0.2834 0.0200 5.0282 1.3116 1.1275 1.9389 0.5462 0.5897 1.9692 1.7228 2.9977 0.3542 1.5228 2.9805 0.6727 1 0.7149 0.1544 0.6468 0.5233 1.8854 3.8523 3.7247 0.8860 0.3945 0.9999 cis-vaccenate (18:1n7) cis-Vaccenic acid 1.1507 0.9417 1.0549 1.3320 1 1.0387 2.0126 0.5628 0.7242 7.2207 1.3329 1.1207 1.2576 1.6824 0.6865 0.6600 1.0034 0.7198 1.0158 0.3160 0.9398 0.8282 1.1076 3.3564 0.8478 0.2975 1.1338 1.2108 0.3200 1.1985 0.7684 3.1260 2.3955 0.3407 0.7159 0.9842 0.6896 0.8994 0.8440 1.2361 1.0528 3.0762 0.8247 0.7467 0.6523 citrate Citric acid 0.4739 1.3579 1.2470 1.5493 0.9593 0.9992 1.0982 0.3379 0.5560 1.2380 1.7149 1.0008 1.1688 1.0784 1.0200 0.8310 1 1.0465 0.3333 1.4335 0.4194 1.2257 0.9041 1.1348 1.0527 1.3615 1.1542 0.5659 0.5408 0.8067 1.5539 0.8308 1.1237 1.1751 0.9010 1.2707 0.9985 0.9180 1.2861 0.7258 0.4693 0.3882 0.7576 0.3307 0.4984 citrulline Citrulline 0.9705 0.7770 1.0524 0.5447 0.5429 1.2232 0.8227 1.1159 1.0082 0.7415 0.2093 0.7867 0.7714 1.0037 1.0015 1.4803 1.0127 0.8911 1.2406 0.8798 1.1552 0.4409 1.1636 0.9658 0.7823 1.2716 1 1.4300 1.4446 1.3710 0.6919 1.3647 1.3668 1.0394 0.7987 0.7140 0.7741 0.6888 0.7615 1.4323 0.9549 1.8499 1.7052 2.3224 0.9985 corticosterone Corticosterone 0.6945 0.6945 1.2951 0.6945 0.6945 0.6945 0.6945 0.6945 0.7384 0.6945 0.6945 0.6945 1.3911 0.6945 0.6945 0.6945 0.6945 0.6945 0.6945 0.6945 0.6945 0.6945 0.6945 0.6945 0.6945 0.6945 0.6945 0.6945 0.7049 0.6945 0.6945 0.6945 0.6945 0.6945 0.6945 0.6945 4.6582 0.6945 0.6945 0.6945 1 0.6945 0.6945 0.6945 0.6945 cortisol Cortisol 1.2054 0.4699 1.5850 0.5270 1.2949 0.7974 0.9817 1.0701 1.0332 0.9967 0.6425 1.0382 1.1719 0.3865 0.4840 0.9636 0.7264 1.1132 0.3677 0.6809 1.1430 0.8776 0.9038 0.9437 0.4977 0.6498 1.2724 0.0781 1.1445 1.2178 0.4284 1.2515 0.3707 0.1967 1 1.1750 1.3811 1.3694 1.1645 1.2341 1.3932 0.1226 1.1574 1.0484 1.0033 cortisone Cortisone 1.9627 0.4326 1 0.2752 1.0198 1.4638 0.9021 1.4809 1.7551 0.5496 0.2943 1.2014 0.9125 0.5116 0.3744 1.1044 1.1311 1.5660 1.1587 0.8320 1.0805 0.7239 0.6930 0.8603 0.7047 0.8982 0.9996 0.1886 1.3856 1.2522 0.3135 0.8328 0.4629 0.5275 1.0044 1 0.8615 1.0953 1.1641 1.3550 1.2452 0.1886 1.7402 1.3337 1.2885 cotinine Cotinine 0.2929 0.2929 0.2929 0.2929 1.5802 0.2929 0.2929 0.2929 0.2929 0.2929 0.2929 0.2929 0.2929 0.2929 0.2929 0.2929 0.2929 0.2929 0.2929 0.2929 0.2929 0.9563 0.2929 0.2929 0.2929 0.2929 1 0.2929 0.2929 0.2929 0.2929 1.3435 0.2929 0.2929 0.2929 0.2929 0.2929 0.2929 0.2929 0.2929 0.2929 0.2929 0.2929 0.2929 0.2929 creatine Creatine 1.6160 2.8294 0.7773 0.4896 0.8539 0.7916 0.6972 2.5661 1.0114 0.5269 1.0369 1.7472 0.7028 1.2383 1.3620 1.0073 0.6491 0.9412 0.8295 0.7852 1.3740 0.6235 0.9886 0.9083 0.9392 0.5722 0.3701 0.8611 1 1.1819 1.3903 1.3978 1.4659 1.8550 1.4266 0.8159 1.2935 1.2996 1.2625 0.9487 0.9112 1.6220 1.1747 1.3453 0.8535 creatinine Creatinine 0.8368 0.7058 0.8531 0.8697 1 0.8975 1.4599 0.9754 1.0388 1.1460 0.2813 0.8036 0.9257 0.8555 0.8661 1.0289 1.1277 0.9745 0.6786 1.1575 1.0667 0.9123 0.9152 1.0155 0.8002 1.0165 0.9353 1.2509 1.3202 1.2844 0.9116 0.8682 1.0624 0.7088 1.0494 1.0878 0.9971 0.7180 1.0029 1.4519 1.0187 1.2081 1.3491 1.2014 1.0669 cyclo(leu-pro) Cyclo(-Leu-Pro) 0.1042 0.1042 0.3219 0.5096 1.0194 1.3908 3.5506 0.9074 0.1961 1.4232 0.5882 2.3898 0.2087 1.0926 0.4677 0.8364 0.7559 0.1042 0.8736 1.7843 4.7150 2.0488 0.5005 3.7511 0.1042 0.4440 2.0657 7.6217 1 4.2747 1.5999 2.4287 0.3763 0.1042 0.5413 0.3419 0.3847 0.6289 2.0163 2.9891 0.8599 6.5894 1.3142 0.3063 1.6243 cyclo(L-phe-L-pro) 0.4460 0.4460 0.4460 0.4460 0.4460 0.4460 1.0977 0.4460 0.4460 0.6156 0.4460 0.4460 0.4460 0.4460 0.4460 0.4460 0.5797 0.4460 0.4460 0.4460 1.0754 0.4460 0.4460 0.4460 0.4460 0.4460 1.3280 0.9023 0.4460 0.9246 0.4460 0.4460 0.4460 0.4460 0.4460 0.4460 0.4460 0.4460 0.4460 7.3196 0.4460 2.3480 0.4460 0.4460 0.4460 cys-gly_ oxidized CYS-GLY, oxidized 2.2508 0.1055 1.5009 0.6093 1 1.3752 1.5821 0.8236 2.5041 0.8552 0.1055 1.3827 1.3744 0.5908 0.7168 1.2399 0.4163 1.0062 0.4018 0.8348 1.7960 0.7704 0.8366 0.5307 0.3189 0.9585 2.7633 2.4287 1.8381 1.5161 0.6901 1.2250 0.9938 1.0841 0.8783 0.7021 0.8048 0.1055 1.2135 4.6759 0.6332 1.7526 2.0507 0.9419 1.4049 cysteine Cysteine 0.4631 1.4267 1.6777 1.2132 1.0038 0.9392 1.3956 1.3315 0.3437 1.0048 1.5358 1.1540 1.1236 1.2920 0.9952 0.5678 0.9044 0.7983 0.9603 1.1170 0.4299 1 0.8391 0.9772 0.7954 1.3190 0.8728 1.2042 0.5085 0.8780 1.2183 1.2740 0.9674 0.9340 0.8641 0.9337 0.7176 1.4872 0.9925 0.3533 1.0180 1.0956 1.3151 1.0633 1.1438 cysteine-glutathione disulfide S-Glutathionyl-cysteine 0.8443 1.7038 2.8326 1 0.2292 1.4091 0.4577 2.5805 0.6960 0.5923 0.3157 2.4526 0.8152 2.2284 3.0099 0.8176 2.1955 0.3718 1.3692 1.8951 1.3886 0.8734 0.9796 0.8060 0.9674 0.8609 1.3335 1.5131 1.0797 0.2550 0.9395 1.0509 0.3666 0.6974 1.0838 0.8246 1.4151 0.7892 1.1204 1.0820 1.0204 0.6608 0.2536 1.0969 1.7627 cysteine sulfinic acid 3-Sulfino-alanine 0.2458 4.9256 0.7999 0.3654 1.7308 0.6325 1.5529 0.8246 0.2458 2.3517 1.0808 3.4555 1.6275 0.8264 2.1197 0.7620 0.7375 0.6117 1.0282 0.4141 0.2458 2.1269 3.3429 5.3840 0.2458 0.2458 1.5572 0.7123 0.2458 0.8397 1.2502 1 1.1470 0.7407 1.0282 0.7147 2.4069 5.0527 0.9718 0.2458 0.4774 0.3692 3.6352 0.4565 0.4802 cystine Cystine 0.3055 0.6084 1.5381 2.2771 1.3715 1.2037 0.9000 0.9454 0.8363 1.6625 3.6518 0.9352 1.2711 1.1759 1.7439 1.0069 1.3347 0.7581 0.9088 0.9001 0.3055 0.9931 0.4494 2.3316 1.1684 2.3623 0.7356 0.3055 0.3834 0.7167 1.8038 0.8405 1 1.1438 0.4949 1.0106 1.0631 0.6248 0.8425 0.3055 0.7104 1.1847 1.4250 0.3055 0.8683 cytidine Cytidine 0.3763 0.3763 0.3763 0.3763 1 0.3763 0.3763 1.0908 1 0.3763 0.7962 0.3763 0.3763 0.3763 0.6534 1.3427 0.7678 0.3763 0.3763 0.3763 4.0124 0.3763 0.3763 0.3763 0.3763 0.3763 0.3763 0.3763 0.3763 0.3763 0.3763 0.3763 0.3763 0.3763 0.3763 0.3763 0.3763 0.3763 0.3763 1.3002 0.6612 0.6820 1.9189 1.2234 0.3763 decanoylcarnitine CAR 10:0 0.5189 1.6802 8.1746 5.0818 0.4612 5.1081 1.4024 0.7705 0.6207 2.2969 0.9421 0.5142 1.1944 1.8579 0.3655 1.4327 2.7115 0.8395 0.4574 0.3082 0.5871 9.2009 1.9001 1.0179 1.3541 0.7931 1.2313 1.5982 0.5238 4.1060 0.8940 4.5329 2.7407 0.8906 1 0.2855 0.1538 0.6000 0.3383 1.2760 2.1903 2.8213 0.9452 0.3758 0.9821 dehydroisoandrosterone sulfate (DHEA-S) Dehydroepiandrosterone sulfate 1.3463 0.8760 1.6222 0.8890 1.5097 0.7909 1.6834 0.8794 1.6275 1.5461 0.0157 3.1296 0.7935 1.0738 2.2052 1 0.9079 1.1178 0.2998 0.4598 1.6338 0.7986 0.5063 0.9899 0.6909 1.3131 0.6979 0.3915 1.5163 2.3571 0.8917 0.6184 0.2589 0.5151 1.2743 0.9608 2.4057 2.4652 1.4348 0.4608 1.0101 0.1339 1.2927 1.0893 1.0620 deoxycarnitine 3-Dehydroxycarnitine 0.7094 0.6558 1 0.8005 0.9319 0.7725 1.1070 1.0215 1.4670 0.7372 0.1965 0.7323 1.2141 0.9059 0.8084 1.0746 0.7976 1.0354 0.5861 1.1235 1.5027 0.4528 0.8437 0.7126 0.9743 1.0999 0.7217 1.6679 1.7256 1.7687 0.5761 1.3292 0.9115 0.7261 1.1161 1.0654 0.9785 0.6499 1.0898 1.6507 1.5422 1.3879 1.5513 1.2564 1.5445 deoxycholate Deoxycholic acid 1.1433 0.6774 0.9223 1.3835 0.5919 1.1753 0.6786 0.8522 1.9510 0.4460 0.1232 0.3791 0.4915 0.6534 1.0851 2.1758 0.4424 1.2842 0.3134 1.1499 2.8306 0.7929 2.4358 1.0942 0.5646 1.0406 0.6700 1.2972 1.8149 1 0.8128 2.7910 0.5869 1.2707 0.3683 0.3677 1.2271 0.7711 1.3163 1.8909 1.8527 0.9149 0.8317 1.3279 1.3399 dihomo-linoleate (20:2n6) 11Z,14Z-Eicosadienoic acid 1.6439 1.4397 1.6815 1.1722 0.4727 1.5124 1.1956 0.9550 1.2326 6.3735 1.1893 0.9682 1.5677 2.0289 0.5588 0.9323 1.2389 0.7216 0.8838 0.3749 0.6766 1 0.6908 3.2729 0.9717 0.2752 1.1663 1.1673 0.4654 1.4921 0.5829 1.3313 2.8691 0.5373 0.7183 0.8952 0.5188 1.5911 1.0283 0.8937 1.1890 5.3257 0.7580 0.5553 0.9281 dihomo-linolenate (20:3n3 or n6) Dihomo-gamma-linolenic acid 1.6742 1.0809 1.7167 1.0908 0.6305 0.9995 1.0384 0.7302 1.1598 2.4781 0.7811 1.0005 1.0010 1.5258 0.5103 0.7365 1.2045 0.6679 0.5970 0.6711 1 0.8965 0.8698 2.7019 0.6574 0.6076 1.0522 1.0694 0.8808 1.7627 0.7955 1.6335 2.0860 0.7478 1.1650 0.6517 0.5824 1.5934 1.1220 0.8594 0.8090 2.4736 0.6416 0.9286 1.0081 dihydroferulic acid Dihydroferulic acid 0.4515 0.2766 0.2766 0.2766 0.2766 2.4018 0.2766 0.2766 0.3231 0.2766 0.2766 1.0513 0.2766 0.2766 1.6103 2.1302 0.2766 0.2766 0.2766 1.2411 0.2766 0.2766 0.2766 0.2766 0.2766 0.5237 0.2766 0.2766 1 0.2766 0.2766 0.2766 0.2766 0.2766 1.7174 0.2766 0.2766 0.2766 0.9487 0.5927 7.1256 0.2766 0.4297 0.2766 0.2766 dimethylarginine (SDMA + ADMA) Dimethylarginine 1.0344 0.7083 1.0492 0.7418 0.9131 1.2104 0.9588 1.0531 1.4310 0.7663 0.4514 1.0350 0.9225 0.9266 0.9180 1.0096 0.8476 0.9421 0.7312 1.1585 1.0548 0.6633 1.3058 1.0188 0.7182 0.6700 0.9094 1.5659 1.0717 1.2515 0.5657 1.0693 1.1398 0.7440 1 1.0372 0.9213 0.7653 0.9812 1.6426 1.3306 1.4657 1.1668 1.1967 0.9776 dimethyl sulfone Dimethyl sulfone 0.4384 0.2664 1.4822 2.2737 0.8525 1.1086 0.3045 0.3521 2.7636 0.0695 0.0486 2.0322 0.2402 0.5340 1.0534 3.9870 0.4417 3.0160 0.6229 1.3249 1.7889 0.8024 3.2503 0.4811 0.9887 1 0.5140 0.4125 1.4590 0.8760 0.3620 1.9393 0.9065 0.4858 1.6908 0.9167 2.4467 1.2541 0.9843 2.1314 1.0471 1.1626 1.1194 1.1756 1.0113 docosadienoate (22:2n6) 13Z,16Z-Docosadienoic acid 1.3856 0.9940 1.6307 1.0522 0.5650 1.0572 1.3882 0.9052 1.2488 7.6608 2.4970 1.0859 1.2580 1.4147 0.4737 1 0.7337 0.7167 0.7010 0.3127 0.7587 1.3433 0.8626 2.4450 0.5689 0.2563 1.3053 1.1459 0.2643 1.7502 0.3727 1.5296 1.9870 0.4153 0.8084 0.6518 0.5022 1.4406 0.6641 1.0582 1.0060 3.9013 0.6282 0.5295 0.5137 docosahexaenoate (DHA; 22:6n3) LPC 22:6 1.2457 1.6945 1.3710 0.7936 1.2702 1.0026 1.5324 0.9838 0.5056 4.0254 0.6845 1.5790 1.3191 1.7967 0.9251 1.4249 1.0282 0.4375 0.6035 0.5914 0.9454 1 0.6462 1.8687 0.8700 0.3266 0.9621 1.3364 0.7643 2.2299 0.7835 2.7771 5.1467 0.5482 1.2607 0.8730 1.4498 2.8991 1.5830 0.8755 0.6443 8.0930 0.8879 0.6628 0.9974 docosapentaenoate (n3 DPA; 22:5n3) DPA 1.0022 1.4317 1.6732 0.9598 0.9752 0.7075 1.5123 0.7444 0.5700 5.2202 0.5909 1.0896 1.5503 1.4228 0.9504 0.8100 1.0967 0.2953 0.5966 0.7102 1 1.1309 0.7131 4.2038 1.0334 0.3633 1.0419 1.0709 0.8066 1.4812 0.8711 3.5372 2.8835 0.4530 1.0197 0.8151 1.0757 2.8218 0.8371 0.6835 0.6708 5.8620 0.6643 1.1219 0.9666 docosapentaenoate (n6 DPA; 22:5n6) Docosapentaenoic acid (22n-6) 1.1266 1.1336 1.5333 0.9854 0.3884 1.2543 1.2002 0.8318 0.9992 3.9713 0.7537 0.8715 1.1242 1.9229 0.3924 0.8177 2.2640 0.8571 0.6603 0.3584 1 1.3502 0.8070 2.1696 0.6356 0.4547 1.3604 1.6854 0.7257 1.5070 0.3530 2.7836 4.2297 0.7124 1.2536 0.7829 0.6928 2.4147 1.5481 1.0317 0.8472 4.9729 1.0008 0.7189 0.9002 docosatrienoate (22:3n3) 13,16,19-Docosatrienoic acid 2.8474 1.3623 3.2258 1 0.6398 0.7741 1.2615 0.9272 0.1310 5.3151 1.8466 1.5311 1.1064 0.6670 0.1310 0.7225 1.3680 0.4276 0.5995 0.6808 0.9211 1.7903 0.7114 2.2609 0.4771 0.4888 1.0703 1.0952 0.8673 2.5592 0.6234 1.7197 1.6167 0.6218 0.6087 0.5250 0.1310 1.1394 1.0302 1.1799 1.1320 4.6506 0.9698 0.6945 0.3801 dodecanedioate Dodecanedioic acid 0.2693 0.4450 1.0054 0.9946 0.6337 0.8159 0.5111 1.4248 0.3089 5.6693 6.5672 0.8050 0.3383 1.0159 1.4490 2.2097 0.2578 0.9831 1.4072 0.4788 2.5609 3.7890 2.2065 0.6082 0.4773 0.5670 0.6858 1.1821 0.9856 0.2578 4.0263 3.9970 0.9841 1.5076 1.4233 0.8079 1.4218 0.7918 1.6511 1.1806 3.0613 1.2976 1.2368 0.9678 0.9088 DSGEGDFXAEGGGVR* 0.1115 0.1115 0.1115 0.1115 1 0.1115 2.3965 0.1115 0.1115 0.1115 0.1115 0.1115 0.5017 0.1115 0.1115 0.1115 0.1115 0.1115 0.1115 0.1115 0.1115 0.1115 0.1115 1.2472 0.7528 0.1115 0.1115 0.1115 0.1115 0.1115 0.1115 0.1115 4.3262 0.1115 0.1115 0.1115 0.1115 0.1115 0.1115 0.1115 0.1115 0.1115 0.1115 0.1115 0.1115 eicosapentaenoate (EPA; 20:5n3) Eicosapentaenoic acid 0.7048 2.2155 2.5391 0.6732 3.5637 0.5823 3.0132 0.6983 0.5822 2.6632 0.3123 2.1491 1.0598 1.1780 0.8520 0.8779 0.7276 0.3027 0.5178 1 1.4836 0.8101 0.7657 4.1116 1.7915 0.5405 0.8405 0.8771 1.0252 4.3743 3.0886 7.8624 3.1966 0.6304 1.4376 1.6245 3.1167 2.8892 0.8494 0.6661 0.5106 4.7309 0.9402 2.6485 0.7783 eicosenoate (20:1n9 or 11) cis-Gondoic acid 1.2863 0.6529 1.4231 1.4789 0.4253 1.6938 1.1670 0.6633 1.0412 13.1194 1.5033 0.9576 1.3250 2.2526 0.5437 0.9715 1.0768 0.8820 1.0710 0.2614 0.6375 1.1641 0.8130 2.9560 1.3529 0.2259 1 1.5106 0.4202 1.4975 0.7183 2.0244 3.1221 0.5188 0.6850 0.8641 0.6763 1.2649 0.9588 0.9364 1.5475 6.7811 0.5020 0.6092 0.8112 epiandrosterone sulfate Epiandrosterone 0.5539 0.6846 1.3987 0.9447 0.9308 0.4674 2.1163 0.4436 0.5561 1.7781 0.1362 2.2228 0.6879 0.9192 1.2192 0.6070 0.3166 1.4914 0.3922 0.6953 1.8094 0.8973 0.2301 1.8189 0.5905 1.7601 1.0538 1.9303 2.4322 2.2807 0.9462 1.4973 0.1627 0.3916 3.4596 0.9088 1.1924 1.3890 1.3010 2.1481 0.2597 0.1362 3.3956 1.6911 1.0808 erythritol Erythritol 1 0.9800 0.7437 0.7386 1.0430 1.0419 1.3980 1.0711 1.1269 0.6802 0.5550 0.8725 0.6818 0.7141 1.0234 1.4997 1.0456 0.8465 0.6238 1.2041 0.9423 1.0201 0.8114 0.7993 0.5467 1.3568 0.9493 1.2652 0.9074 1.4606 0.6631 1.0455 1.0033 0.8192 0.8866 1.1728 1.2079 0.7429 0.9109 1.7978 1.2739 1.6886 1.1773 1.3956 0.9967 erythronate* Erythronic acid 0.3758 1.1618 1.5479 0.8133 1.1128 1.0181 1.1728 0.8276 0.5410 0.9490 1.3720 3.0528 1.0016 0.8205 1.4150 1.1917 1.2005 0.8176 0.7809 0.8686 0.3699 3.1128 2.6574 2.2652 0.8031 0.7472 0.9490 0.9553 0.3824 1 1.2634 1.6610 1.0357 1.0715 0.9478 0.9984 2.1461 0.9168 0.8215 0.8133 0.9037 1.1919 2.1189 1.0374 0.9749 estrone 3-sulfate Estrone 3-sulfate 0.3499 0.3126 0.3126 0.3126 0.3126 0.3126 0.3126 0.3126 0.3126 1.1155 0.3126 0.5466 0.8845 0.3126 0.3126 0.3126 0.3126 0.3126 0.3126 0.3126 0.3126 0.3126 0.3126 0.3126 0.3126 0.3126 0.3126 0.3126 1.6501 0.3126 0.3126 0.3126 0.3126 0.3126 0.3126 0.3126 1.9931 0.3126 1.8036 0.3126 0.3126 0.3126 0.3126 0.3126 0.3126 ethanolamine Ethanolamine 2.3965 3.0056 1.0837 0.4272 0.7268 1.6576 1.4429 0.8916 0.6537 0.6293 1.4977 1.0777 0.5017 2.0932 0.7525 5.8576 0.7899 1.6533 0.4272 0.9581 1.3431 0.5197 1.0398 0.7321 1.0398 1.1160 0.6695 0.9602 1.4105 0.8109 0.4555 0.5616 0.8618 0.8862 1.0419 1.5287 0.4790 2.3935 0.5317 0.6854 0.8176 1.0492 1.7804 1.1644 1.1829 ethyl glucuronide Ethyl glucuronide 0.2690 1.0712 0.2690 0.2690 247.2711 1.0241 364.3063 0.2690 0.2690 339.6514 0.2690 0.2690 0.2690 0.2690 0.5118 0.6837 0.2690 0.2690 0.2690 0.4420 0.2690 34.4051 1.1410 0.2690 0.5850 0.2690 17.7572 1.4960 0.9751 33.2042 0.2690 0.9529 0.9759 0.2690 1.0249 0.7411 0.2690 0.9659 0.2690 0.2690 0.5033 0.2690 0.2690 0.2690 0.2690 etiocholanolone glucuronide Androsterone 3-glucuronide 0.4447 0.2846 2.2321 0.9553 1.0684 0.7364 1.0540 1.0670 0.8900 1.2527 0.1160 3.3574 0.3824 0.5801 1.0192 0.5091 0.2956 0.8221 0.1160 1.0941 1.9423 0.8019 0.4555 1.5442 0.8007 0.3863 0.2941 0.8145 1.5371 2.2737 1.0447 0.3877 0.1160 0.1160 1.2626 0.4298 1.7294 2.6310 0.9808 1.4664 0.1160 0.1160 2.3000 2.3329 1.5278 ferulic acid 4-sulfate Ferulic acid 4-sulfate 0.1845 0.1845 0.1845 0.1845 0.1845 0.1845 1.2154 0.1845 0.1845 0.1845 0.1845 0.3266 0.1845 0.1845 0.1845 0.3711 0.1845 0.1845 0.1845 0.1845 1.9502 2.1128 0.1845 0.1845 0.1845 0.1845 0.1845 0.1845 1 0.1845 0.4327 0.1845 0.1845 0.1845 0.1845 0.1845 0.7846 0.1845 1.8198 1.4903 1.2630 0.1845 0.1845 0.1845 0.3422 folate Folic acid 0.3993 1.0608 1.1921 1.5527 0.9146 1.1090 1.0651 0.8688 0.3993 1.0648 1.2267 0.7335 0.9414 0.7906 1.1241 0.3993 0.8714 0.9680 1.6309 1.2322 0.3993 1.0854 0.6745 0.8092 1.1417 1.3097 0.8168 0.6244 0.3993 0.7720 1.1491 0.6915 1.0401 1.2724 0.7234 0.9434 0.7461 1.0929 1.0320 0.3993 1.2945 0.8399 0.5601 0.7565 1.2451 fructose Fructose 0.1764 0.5454 1.6391 0.8912 1.2900 0.7414 1.3438 0.9875 0.4862 1.0995 1.5161 1.3765 1.3954 0.5995 1.6047 2.2548 2.7215 0.6626 0.4505 1 0.2255 3.2623 1.2398 1.0412 0.4544 0.9397 0.3898 1.1358 0.7556 1.7716 0.7684 1.0643 0.7166 0.8914 0.7658 1.0509 2.0192 0.3661 0.9499 0.7181 1.0125 0.8575 1.3230 1.0405 1.2537 fumarate Fumaric acid 1.4923 0.8875 0.8739 0.9719 1.3818 1.3508 3.1026 0.9557 0.7975 2.0273 0.5333 1.4192 0.9824 0.8171 0.7664 0.9551 1.0259 0.6377 0.8333 1.3881 1.3910 1.6696 0.8596 1.0037 0.8466 0.8575 1.4154 1.5699 0.6284 1.0086 0.7172 1 0.7886 0.8275 0.9465 0.9963 1.4201 0.8177 1.0106 1.4892 1.3948 1.4480 1.0958 1.2294 1.4898 gamma-CEHC gamma-CEHC 2.7893 1.6492 0.6510 0.5239 0.1115 1.9932 0.2951 0.9521 1.6273 0.0435 0.0435 0.6707 0.6088 1.1341 0.4586 2.7084 0.2905 1.1622 1.0125 1.4036 0.5890 1.2864 1.0316 0.1009 0.4464 1.1344 1.0939 1.3215 3.5127 1.4628 0.2749 0.9061 0.9875 1.2991 0.6271 0.6505 1.1909 0.7154 2.8194 0.5823 1.2937 1.6690 0.8824 0.3812 1.2770 gamma-CEHC glucuronide* 0.5006 0.5006 0.5006 0.5006 0.5006 0.5006 0.5006 0.5006 0.5006 0.5006 0.5006 0.5006 0.5006 0.5006 0.5006 1 0.5006 0.5006 0.5006 0.5006 0.5006 0.5006 0.5006 0.5006 0.5006 0.5006 0.5006 0.5006 0.5006 0.5006 0.5006 0.5006 0.5006 0.5006 0.5006 0.5006 0.5006 0.5006 1 0.5006 0.5006 3.0116 0.5006 0.5006 0.5006 gamma-glutamylalanine gamma-Glutamylalanine 0.8279 0.8407 0.9486 0.3624 1.0247 0.9217 0.8100 1.2793 1.7398 0.6660 0.1668 1.5399 0.3696 0.9817 1.0183 1.4506 0.9575 1.0680 0.6544 1.1120 1.1550 0.7879 0.6272 0.6199 0.4270 2.0363 1.1511 2.1404 1.7181 1.3086 0.8500 0.9464 1.2225 1.1085 1 1.0577 0.5741 0.8465 0.9697 2.0422 1.2309 1.2343 1.7181 0.7252 1.3960 gamma-glutamylglutamine gamma-Glutamylglutamine 0.5700 0.9833 1.3239 0.7480 2.0136 1.6950 1.6435 0.4074 1.0500 1.3601 0.8250 1.0780 0.6187 0.7425 0.6849 1.3601 0.9042 1.6724 0.3617 0.8612 0.6346 0.9478 0.9639 1.3110 0.8077 1.7286 1.4266 0.8985 1 2.7677 0.7866 1.2708 1.7506 1.8108 1.4980 1.1394 1.0167 1.2500 1.0200 0.8420 0.5936 0.5285 2.8439 0.5495 0.6073 gamma-glutamylisoleucine* gamma-Glutamylisoleucine 0.2120 1.0828 1.0802 1.0347 1.6141 1.5123 1.1844 0.7789 0.7192 1.1988 0.8111 0.8561 0.6836 0.7445 0.5979 1.0946 0.8004 1.3713 0.2902 1 0.5343 0.7222 1.8425 1.0336 0.6624 1.3230 0.7041 0.7881 0.4560 2.2298 0.6753 1.2610 1.9180 1.3198 1.2542 1.0956 1.0049 0.9951 1.0488 0.4277 0.5381 1.3859 2.0520 0.7090 0.5864 gamma-glutamylleucine gamma-Glutamylleucine 0.6630 0.6868 1.2271 0.8422 1.4364 1.4198 1.1389 1.2021 1.3280 1.2502 0.6804 0.8923 0.7450 0.6998 0.5775 1.3697 0.9666 1.1186 0.3713 0.7719 1.3819 0.9929 1.3961 0.8952 0.7081 1.7929 1 1.0318 0.9539 2.4489 0.8343 1.2229 1.7173 1.2596 1.2008 0.7565 0.8045 0.9237 0.9529 1.1180 0.7511 1.8165 1.8605 0.9682 1.0791 gamma-glutamyllysine gamma-Glutamyllysine 0.2818 0.6591 1.2819 0.8466 3.2879 1.3871 1.5778 0.7019 0.7820 2.1275 0.6061 0.6617 0.0557 0.5046 0.6114 1.4000 0.3172 1.4501 0.1100 1.0052 0.2137 0.8350 1.0675 1.6311 1.0690 1.6513 1 1.3250 0.9733 3.3878 0.5860 1.3524 2.3981 1.0769 1.4664 1.1301 1.1788 0.9325 0.8318 0.9080 0.2801 1.6890 3.1654 0.4876 0.7133 gamma-glutamylmethionine gamma-Glutamylmethionine 0.1190 0.8059 1.1126 1 1.9251 1.5278 1.6592 1.0215 0.9246 1.8135 0.8937 0.6293 0.5737 0.4613 0.6970 1.0375 0.5998 1.5573 0.1765 0.4979 0.6418 0.6171 1.1976 1.3431 0.6867 2.1862 1.6459 1.0899 0.8608 2.9901 0.8034 1.1556 2.8245 2.1638 1.3873 1.1034 0.9785 0.8563 1.4361 0.7652 0.6818 1.4610 3.3069 0.6340 0.8940 gamma-glutamylphenylalanine gamma-Glutamylphenylalanine 1 0.7355 0.9823 0.8183 0.8939 1.5875 1.0674 1.4922 2.4817 0.9326 0.5963 0.8366 0.7813 0.7166 0.6264 1.2194 0.7633 1.2403 0.5613 0.9156 1.5111 0.5686 1.5412 0.8893 0.8432 1.3074 1.3350 1.5524 1.2514 2.0008 0.7535 1.2360 1.4801 1.1700 1.1455 0.7585 0.7514 0.6791 0.7794 2.4884 0.8524 2.3534 2.0380 1.3987 1.3010 gamma-glutamyltyrosine gamma-Glutamyltyrosine 1.4544 0.3697 0.3697 0.7332 1 1.2989 0.6008 1.1984 2.9305 0.8016 0.3697 0.3697 0.3697 0.3697 0.3697 0.3697 0.3697 0.4009 0.3697 0.4121 2.1129 0.9916 0.6760 0.3777 0.3697 1.7019 0.6297 1.6986 3.6486 4.2927 0.3697 0.3697 1.8147 1.3699 0.3697 0.3697 0.3697 0.6450 0.3697 1.8847 0.7554 4.9354 1.5384 0.5714 0.7173 gamma-glutamylvaline gamma-Glutamylvaline 0.6577 0.9999 0.9684 1.0275 1.5824 1.3667 0.6893 0.9781 1.0908 1.0400 0.8684 0.8560 0.7700 0.5464 0.6662 1.5218 0.9852 1.1052 0.3677 0.9206 1.1449 0.6678 1.6491 0.8166 0.5539 1.4116 0.8795 1.3332 1 2.4749 0.7880 1.4743 1.2364 1.1335 1.6379 0.8164 0.3849 1.1648 1.0001 1.2521 0.3838 2.1614 1.9501 0.7019 1.0445 gluconate Gluconic acid 0.2288 1.6489 1.5377 0.7870 1.0401 0.7560 0.8018 1.0910 0.2702 1.0479 1.2726 2.1795 1.0768 0.8896 1.3189 0.8392 0.9576 0.9874 0.8481 1.0024 0.0776 1.8728 2.1436 2.3505 0.9027 0.7962 1.0888 0.8376 0.2357 0.7965 1.2293 1.5039 1.0741 1.1443 1 1.0843 1.7822 0.9410 1.0126 0.3795 0.7573 0.9447 1.5841 0.7671 0.8713 glucose Glucose 0.3423 1.1362 0.9932 1.1834 0.9171 0.9453 1.0075 0.9606 0.4770 1.2307 1.2455 1.0466 1.0123 1.0280 1.0286 0.9224 1 1.0759 0.9784 0.9693 0.3295 1.1352 1.0650 1.0813 1.0333 0.9988 1.0201 0.9192 0.2206 1.0150 1.1603 1.0640 0.9499 1.0784 1.0351 0.9899 1.1135 0.9759 0.9651 0.5844 0.9616 0.9041 0.9925 0.9137 1.0711 glutamate Glutamic acid 0.2015 1.2085 1.0508 1.1370 1.1508 1.1029 1.2738 1.1244 0.3109 1.2161 1.3253 0.9666 1.0072 0.9171 1.0249 0.6312 0.9435 0.9465 1.1287 0.9274 0.1744 1.0945 0.9585 1.1121 0.9859 1 1.0527 0.8355 0.1304 1.0887 1.0671 0.8118 1.1458 1.1670 0.8305 0.9928 0.9726 1.1900 0.8836 0.2200 0.9567 0.8799 1.1143 0.8839 1.0123 glutamine Glutamine 0.3460 1.1870 1 1.1165 0.9753 1.0174 1.1087 0.3251 0.5775 1.1898 1.3623 1.1471 1.1098 1.1153 1.1900 0.8435 1.1233 0.9694 0.2719 1.0850 0.3461 1.2462 1.0890 1.1023 0.9848 1.1264 1.0556 0.3402 0.4754 0.9618 1.0923 0.9075 0.9646 1.1784 0.9513 1.0291 0.9211 1.2426 0.9696 0.3520 0.3394 0.3238 1.0152 0.3846 0.3003 glutamine-leucine Gln-Leu 0.2752 0.3883 1.9560 0.9202 1.5849 0.2752 0.3238 2.6260 0.2752 2.1741 0.8515 0.2752 0.2752 0.2752 0.2752 1.0798 0.2752 0.2752 0.2752 0.2752 0.2752 0.5029 1.9222 4.7680 0.2752 1.2936 0.6530 0.3038 0.2752 2.6644 0.2752 0.2752 3.7562 1.3936 0.6308 1 0.7624 1.0434 0.8502 0.2752 0.2752 0.5110 2.2524 0.9267 0.2752 glutarylcarnitine (C5) CAR 5:0 0.7438 0.3287 2.0144 0.9411 0.8368 2.0071 0.6307 0.7393 1.1057 1.2741 0.2532 0.8042 0.7292 0.3425 2.1792 1.6445 3.7885 0.8351 0.8557 0.2532 1.0280 0.5937 1.7657 1.0482 0.9115 2.4809 1.2709 2.5501 1.5541 2.3044 0.6822 0.8244 0.7250 0.9465 0.9720 1.0340 1.0788 0.7393 0.6543 1.7312 4.5148 1.7622 2.4530 0.9660 1.5915 glycerate Glyceric acid 0.9672 1.3587 1.3502 0.7468 0.8244 0.8732 1.2233 0.9301 0.4495 0.7132 0.9796 1.4493 0.8275 0.9287 1.0291 1.9682 1 1.1354 0.5024 1.1628 0.8221 1.7120 1.5568 1.4676 0.9502 1.1049 0.9087 1.2205 0.6950 1.3765 0.7711 2.0428 0.9674 0.8520 1.5970 1.2624 2.4062 0.9783 1.3798 0.8388 0.8402 1.0739 1.8566 0.8648 1.0217 glycerol Glycerol 1.5780 1.1504 0.9428 1.2543 1.1556 0.9691 1.6062 0.8315 1.1040 2.3012 1.3238 1.0096 1.0813 1.0671 1.0382 0.4963 1 0.9643 1.0176 0.7318 1.7926 1.2154 0.9088 1.1286 0.9593 0.8679 0.9353 0.7996 1.0472 0.9364 1.1029 0.9542 1.1170 0.9945 0.5892 0.9882 1.0055 0.9162 0.9462 1.0472 0.9490 1.3980 0.8507 0.6926 0.8892 glycerol 2-phosphate sn-Glycero-2-phosphate 0.2995 1 0.3236 0.2995 0.2995 0.5704 1.3596 0.7337 18.6674 0.4763 0.2995 0.2995 1.4161 0.7568 10.1501 2.8532 5.5744 0.2995 0.2995 0.8806 0.5124 7.5952 0.8570 0.5384 0.8619 1.0113 0.2995 1.7944 8.6592 24.9591 0.2995 0.8832 2.0537 0.5836 0.9887 1.0041 10.1781 1.1831 1.1776 0.9769 0.8641 0.6012 4.9785 0.6168 3.3249 glycerol 3-phosphate (G3P) sn-Glycero-3-phosphate 1.0008 0.5266 0.3707 0.3435 0.2954 0.7310 1.3606 1.3079 56.7084 0.4442 1.4617 1.0879 0.9922 1.0572 28.6216 3.5729 23.9543 0.8413 0.5717 1.2218 0.7690 26.0184 1.3710 0.7180 0.3966 0.6241 0.4532 1.5427 43.7851 84.9790 0.3155 0.4517 2.0671 0.8230 1 0.7993 43.1027 3.2079 0.9022 0.7012 0.9696 0.8875 25.6093 1.0078 10.1685 glycerophosphorylcholine (GPC) sn-Glycero-3-phosphocholine 1 0.0548 0.8127 0.3902 0.9875 1.0489 1.7887 1.3141 1.7371 0.6100 0.3580 1.9234 0.4164 0.6394 0.7806 1.2664 1.0850 0.8917 0.8526 7.0879 0.7999 1.0524 0.3574 0.8995 0.3683 0.7115 1.2185 1.0348 1.3846 1.4463 0.5238 0.8615 1.0160 1.5169 1.1685 1.0024 0.9976 0.2673 1.3196 0.7481 0.8276 1.5989 1.3180 1.2629 1.0744 glycine Glycine 0.8556 3.1712 1.1454 0.8766 1.0388 1.0562 1.1173 1.2003 1.1148 0.8040 1.1674 0.9982 0.8335 1.6911 0.8733 2.2863 1 1.1758 0.8791 0.8430 1.1587 0.7958 0.8510 0.9163 0.9929 1.8587 0.6157 1.0044 0.8974 0.9673 0.9112 1.2941 0.8125 0.6942 1.1686 1.2298 0.7493 1.7987 0.7774 0.3559 1.2709 1.0018 2.4640 0.9627 1.2971 glycochenodeoxycholate Glycochenodeoxycholic acid 0.8713 0.1544 0.4008 0.1047 0.4735 2.7952 0.5489 5.1129 3.9724 1.9922 3.6784 0.3615 0.5433 0.5201 0.6772 2.1502 0.1035 0.6901 0.4181 0.6181 1.5355 1 5.1933 0.0758 0.1342 1.1041 1.5668 1.0192 2.9865 0.4277 1.6548 1.2432 1.6016 1.2616 0.3857 0.9960 1.9513 0.1783 1.8596 0.7216 3.4310 3.9835 1.0040 0.9857 1.3570 glycocholate Glycocholic acid 0.8332 0.4367 0.1213 0.0503 0.8782 0.9788 1.1408 3.7960 4.0302 1.2874 6.7246 1.1104 0.3992 0.3362 1.3049 1.3009 0.1165 0.3185 0.7500 1.0062 4.4259 0.4263 10.6890 0.2163 0.1029 0.8535 1.2913 0.2025 1.4368 1.0819 2.1405 1 0.7795 0.6016 0.3928 1.1797 4.8517 0.1870 1.0212 0.2194 2.8577 2.6714 1.2063 0.7497 1.1275 glycocholenate sulfate* Glycocholenate sulfate 1.0314 0.3586 2.2973 0.7878 1.9131 1.8459 0.8128 1.0346 1.4185 0.8401 0.3611 0.6750 0.4633 0.8720 0.8448 1 1.4495 1.8377 1.0878 0.8220 0.4633 0.7723 0.6305 1.8919 0.4950 1.6346 0.9472 1.5639 2.7533 1.6637 0.9601 1.6960 1.0967 0.8984 0.7799 0.6094 0.9654 0.7239 1.3288 1.3942 1.2063 0.8996 1.0793 1.4524 1.4096 glycodeoxycholate Glycodeoxycholic acid 0.7465 0.1811 0.0834 0.1710 0.3861 0.5330 0.5666 3.0711 2.2545 2.4103 0.0082 2.2684 0.4944 0.1490 2.7569 8.7723 0.0082 1.1551 0.1839 0.6836 8.9850 1.0793 7.2322 0.3836 0.0304 1.0721 1.5065 1.7906 2.6509 0.1063 1.6919 4.5938 1.7300 0.3603 0.9279 0.2653 8.0779 0.2766 0.8449 2.1242 1.9907 7.8619 0.3271 2.3956 0.1509 glycodeoxycholate sulfate Glycodeoxycholate sulfate 0.2596 0.2831 0.2672 0.5007 0.6955 0.0582 2.2488 0.6427 0.4659 4.3192 0.4702 0.7246 0.2039 0.6223 1.2313 5.7289 0.0381 1.5630 1.2298 1.5978 3.5447 0.5682 6.0129 2.2462 0.0381 1.0395 1.8258 1 7.4428 1 1.1080 3.9476 1.8530 0.2304 0.9405 0.0613 3.3365 0.7404 1.4078 1.1426 0.5960 1.8877 0.5513 2.5353 0.1082 glycohyocholate Glycohyocholic acid 0.2103 0.7594 1.5169 0.2103 0.3258 0.8683 0.7343 1.6263 0.5405 0.7227 23.2728 0.2103 0.2103 1.1317 0.2103 3.3205 0.2103 0.2103 0.2400 1.1611 0.7142 0.2103 3.4600 0.2103 0.2103 1 0.8813 0.2103 0.8298 1.9836 1.2497 0.9324 1.2238 0.2103 0.3230 0.2103 1.3111 0.2103 1.2824 0.2103 0.2103 1.3892 1.6217 0.2103 0.3341 glycolate (hydroxyacetate) Glycolic acid 0.5725 1.7946 1.0865 0.6725 1.1611 0.9976 1.3071 1.0368 0.7941 1.0401 1 2.2305 0.9383 1.0794 1.2045 1.5064 1.0755 0.9573 0.9970 0.9030 0.9583 2.3753 1.9743 1.6870 0.8363 0.9520 0.9645 0.8943 0.6477 1.0613 1.2561 1.3588 0.8672 1.1876 0.7432 0.8193 2.1142 1.1245 0.8869 0.5575 1.0024 0.9363 1.4225 0.7766 0.9630 glycolithocholate sulfate* Sulfoglycolithocholic acid 0.4018 0.4821 1.7283 0.5868 0.0867 0.9959 0.9312 0.7784 0.7992 4.3529 0.0181 0.7685 0.2700 0.7478 1.6182 3.9857 0.2558 1.0041 1.9454 0.6638 1 1.1402 4.9953 3.1851 0.1755 1.4040 0.3300 1.5675 1.7181 0.7361 2.1998 2.7315 5.2293 0.6333 1.8159 0.4191 2.5803 0.7231 2.6470 4.0936 1.7673 3.0724 0.5423 2.4426 0.4786 glycoursodeoxycholate Glycoursodeoxycholic acid 1.3166 0.5150 0.8130 0.2688 2.1040 5.6606 0.9837 4.5700 2.4954 5.6787 1.0336 0.2851 0.5758 0.5381 0.1440 4.1612 0.2878 0.4798 0.5343 0.6972 1 0.6676 3.3427 0.1994 0.0548 0.9806 3.5298 1.2942 2.9048 0.6052 1.8287 5.5353 0.8158 1.2718 0.3226 0.7931 1.4234 0.2241 1.1999 1.0163 3.2621 2.8538 1.4623 1.5887 0.6377 glycylleucine Gly-Leu 0.5182 0.5182 1.4724 0.5182 0.5182 0.5182 0.5182 1.4040 0.5182 0.5182 0.5182 0.5182 0.5182 0.5182 0.5182 0.5276 0.5182 0.5182 0.5952 0.5182 0.5182 0.5182 0.5182 0.5182 0.5182 0.5182 0.5182 0.5182 0.5182 0.5182 0.5182 0.5182 0.5182 1.3610 0.5182 0.5182 0.5182 0.5182 0.5182 0.5182 0.5182 0.5182 1 0.5182 0.5182 glycylphenylalanine Gly-Phe 0.1603 0.1603 0.1603 0.1603 1.2595 0.1603 6.2914 0.1603 0.1728 0.3263 0.1603 0.4147 0.1603 0.1603 0.1603 6.2125 0.1603 0.1603 0.1636 0.1603 0.1603 0.1603 0.1603 11.9517 10.5500 0.1603 0.1603 0.1603 0.1603 0.7405 0.1603 0.1603 32.0524 6.6062 0.6585 0.3615 0.1603 1.7015 0.1603 0.1603 0.4015 2.0373 0.1603 0.1603 1 guanidinoacetate Guanidoacetic acid 1.2263 0.3613 0.2727 0.5249 0.4421 0.4495 0.9087 0.7325 2.1214 0.4952 0.1346 1.1255 0.6291 1.3119 0.3609 0.8795 0.7933 1.3516 0.9810 1 1.6367 0.1843 0.8110 1.2076 0.2048 1.0587 0.1346 1.0190 1.6316 1.7746 0.1346 1.5982 0.1346 1.0801 1.0203 0.6402 0.4200 0.1346 1.3924 1.3199 1.0538 0.4217 2.6212 1.8960 1.7980 guanine Guanine 0.1531 0.5955 3.6496 1.1007 0.2541 0.1531 0.1531 4.4975 0.1531 2.0825 1.8853 0.1531 1.8087 0.1531 1.5685 0.8993 0.4073 0.2256 1.1024 0.6285 0.1531 0.5696 1.1272 3.0947 0.1531 0.1531 0.5884 0.3849 0.1531 2.0632 1.3585 1.4525 0.5107 0.3686 0.1531 1.7260 0.1531 0.8976 0.1531 0.1531 0.2417 0.1531 0.1531 1.3920 0.5278 guanosine Guanosine 0.1003 0.7531 2.8576 0.3036 0.9430 0.1615 0.1003 3.5670 0.1003 0.8449 0.2404 1.6251 1.2936 0.1003 2.1961 0.1003 1.0809 0.6803 2.5642 1.2929 0.1003 0.6929 2.1397 0.9966 0.1003 0.5503 1.1657 1.0034 0.1003 2.5790 1 1.2826 1.0613 0.1003 0.2291 0.3381 0.6682 0.8111 0.2421 1.1240 0.1189 1.6985 0.6587 1.5371 1.2045 heme Heme 0.2438 0.2438 1.0567 5.4249 0.8255 0.2438 0.2438 0.2438 1.4821 0.2556 0.2438 0.2438 0.2438 0.2438 0.2438 0.2438 0.2438 0.2438 0.5101 0.2438 4.8418 0.2438 0.2438 3.1297 0.2438 2.3830 0.2438 0.2438 1.1159 0.9347 0.8332 0.9433 0.5179 0.2438 0.2438 0.2438 0.2438 0.2438 0.2907 0.2438 0.2438 0.2438 1.4986 0.2438 2.1842 HEPES 0.5027 2.6824 1.2185 1.4290 1.1373 1.6265 1.1418 1.0375 0.5027 1.3188 0.9704 0.9494 1.1767 1.0497 0.9568 0.5027 0.8361 0.7299 0.9869 1.1279 0.5027 1.0296 0.9937 0.9662 0.8729 0.9451 1.1868 1.0063 0.5027 0.7435 1.2617 0.9273 0.8629 0.9379 0.7308 1.0816 1.1910 2.7547 1.1400 0.5027 1.1068 0.8973 0.8196 0.7801 0.9491 heptanoate (7:0) Heptylic acid 2.1809 1.3168 0.7979 0.9378 1.4172 0.9120 1.4737 0.9970 2.1938 0.5791 0.7287 0.8299 1.1928 0.8591 1.0411 1.1728 0.8131 1.0024 1.0429 0.7860 2.3830 0.8886 0.7535 0.9296 0.9688 0.8366 0.7329 0.7886 2.1432 1.1297 1 1.1450 0.8082 0.9079 1.2277 1.4603 1.3381 1.6272 1.2635 1.9476 0.9976 0.7325 0.7044 1.1386 1.2660 hexadecanedioate Hexadecanedioic acid 0.8127 0.5324 0.7612 0.8125 0.7173 0.9144 0.6885 1.4901 0.8522 1.6266 1.1700 0.8303 0.9065 0.7724 1.3151 1.3460 0.7534 0.8630 1.9193 1 0.9657 2.1278 1.5424 1.4901 0.9410 0.8413 1.1873 1.2562 1.8773 0.9602 2.2170 2.9929 0.9975 0.9677 1.0597 0.7166 1.3678 0.7189 2.1485 1.0591 1.3404 1.3272 1.0068 1.0025 0.7149 hexanoylcarnitine CAR 6:0 0.4357 1.5046 5.3840 2.9511 0.1527 2.4395 0.9661 0.6698 0.6297 1.9961 1.7504 0.6833 1.0544 1.5568 0.6162 1.2827 1.9797 1.0751 0.2240 0.1539 0.5560 5.9700 1.4196 1.1114 1.5461 0.4942 0.6540 1.5380 0.4251 3.0092 0.8452 2.7108 2.7049 0.7008 1 0.4419 0.1418 0.7264 0.5924 0.1418 2.4882 4.1281 0.2946 0.6653 1 hexanoylglutamine Hexanoylglutamine 0.1628 0.4289 0.6332 1.1010 0.1628 4.0483 1.4157 0.3001 1.1301 23.5295 4.6105 0.2772 0.5795 1.5306 0.1628 0.2036 0.8990 0.4703 0.1628 0.1628 0.1628 2.5558 2.0291 1.2813 0.8699 0.1628 0.5569 1.9996 0.1628 1.1058 0.1628 1.8532 4.0975 0.1628 0.7850 0.6245 0.2788 0.6590 0.1628 1.2389 3.1431 3.8593 0.1628 0.3940 0.6972 hippurate Hippuric acid 1 2.4152 0.9233 4.5509 0.1595 1.1923 0.5490 0.8033 0.8592 2.6553 0.0201 1.0694 0.5245 0.6659 0.7782 3.7384 0.4115 0.3451 2.7190 0.9353 2.4934 1.1370 1.1885 1.4364 0.3720 1.4790 0.8548 1.0293 1.9625 0.7476 0.4925 2.5002 0.7520 0.4979 2.5144 3.6413 1.4088 0.9530 0.9911 0.5080 1.3392 1.0089 1.1649 1.6153 0.9470 histidine Histidine 0.3906 0.7616 0.8868 1.0811 0.8964 0.9357 0.9625 1.0220 0.6168 1.0011 1.0306 1.0436 1.0938 0.9989 1.0665 0.9005 1.0866 0.9805 1.2599 1.0044 0.5244 1 0.9477 0.9538 0.8980 1.0995 1.0358 1.1121 0.5218 1.0514 1.0673 0.8790 1.0230 1.0586 0.8721 0.9817 1.0011 0.8087 1.2394 0.4121 0.9874 1.0866 1.0870 0.9472 1.0930 homocitrulline Homocitrulline 0.9911 0.2606 1.5972 0.3865 0.9179 0.7018 0.8989 0.3824 1.4830 0.7669 0.2606 0.9880 1.2726 0.5963 0.8912 0.8649 0.7036 1.0118 0.3715 1.1492 2.6271 0.6386 1.0079 0.9921 1.1848 0.3536 1.0089 2.1637 1.4457 1.4110 1.1896 0.7402 1.1079 0.3403 1.9526 0.8106 1.1280 0.7462 1.2782 2.2871 0.6994 4.4555 3.5622 3.2687 2.2180 homocysteine Homocysteine 0.2584 6.8078 1.8425 0.2584 0.2584 2.2569 1.4294 0.9488 0.2584 0.2584 1 2.3774 1.2697 1.0856 1.0354 1.2757 0.9855 1.2046 0.7263 0.2584 0.2584 0.2584 1.8418 1.7178 0.9025 0.2584 1.0663 1.0283 0.2584 0.9860 0.2584 0.8652 0.5949 0.6562 0.2584 1 0.9305 6.2446 0.7651 0.7055 0.7138 0.9381 1.9952 0.5522 0.4294 homostachydrine* (S)-Homostachydrine 0.8332 1.8624 0.1636 0.1636 0.1636 0.1636 0.1636 0.1636 0.7524 0.1636 0.4281 0.1636 1.2476 0.1636 1.9342 0.1636 2.8919 0.5896 0.1636 2.5888 3.1937 0.5619 1.3724 0.1636 0.1636 0.2234 0.1636 0.1636 1.8936 38.1347 0.1636 1.1668 0.5767 0.1636 0.5494 0.1636 0.2815 2.3175 0.5713 4.1066 0.7073 0.3835 1.3879 0.5927 4.1321 HWESASLLR 0.2035 2.0044 0.3172 0.2035 0.6237 1.1962 0.2178 0.7353 0.2035 1.0161 0.2035 0.2035 0.2035 0.2035 0.2035 2.0990 0.4946 0.6224 1 1 0.2035 1.1079 0.9394 4.4823 3.8144 12.0450 0.2035 0.2035 0.2035 0.2035 0.2035 0.5279 1.3377 0.2035 1.1244 1.1036 0.3637 0.3459 0.2035 0.2035 0.2035 0.2243 2.0813 0.2035 0.2035 HWESASXX* 6.9402 1.1956 0.1220 0.1835 1 1.9977 1 0.8793 7.4758 0.4552 0.6275 0.7491 0.5375 0.1011 0.2447 4.1967 0.4438 3.2475 0.5920 0.6044 4.0782 0.4174 2.1005 4.8801 3.8140 2.0130 0.5630 0.3604 4.6679 1.6833 0.2571 1.3536 2.1408 3.0552 2.8982 2.3763 0.6235 2.4041 0.8354 2.8964 0.1011 0.9816 1.5397 0.3616 0.8636 hydantoin-5-propionic acid Hydantoin-5-propionic acid 0.5465 0.5465 0.5465 0.5465 0.5465 0.5465 0.5465 0.5465 2.5594 0.5465 0.5465 0.5465 0.5465 0.5465 0.5465 0.5465 0.5465 0.5465 0.5465 0.5465 0.5465 0.5465 0.5889 0.5465 0.5465 0.5465 0.5465 0.8970 0.5465 0.5465 0.5465 0.5465 0.5465 0.5465 0.5465 0.5465 0.5465 0.5465 0.5465 3.2054 0.5465 2.0291 0.5465 0.5465 1 hydroquinone sulfate Quinol sulfate 0.8023 0.2468 0.2468 3.0302 0.2468 6.2435 0.2468 0.9423 2.1386 0.2468 0.2468 0.6007 0.7140 0.5151 0.2468 1.1977 0.2468 0.2468 2.6824 0.2468 2.0685 0.2468 1.0311 0.2468 0.2468 0.6184 0.2468 0.2468 4.6879 0.3514 0.2468 0.2468 0.8370 0.3915 0.2468 2.7226 1.4751 0.7524 1.1390 0.7398 4.4356 1.4426 0.9689 0.4384 1.1302 hydroxybutyrylcarnitine* CAR 4:0;OH 0.1587 0.1587 1.1099 1.0356 4.9145 0.1587 1.6494 0.3402 0.1587 16.8574 2.6653 0.1587 0.1587 0.1587 0.1587 0.1587 0.6292 0.1587 0.1587 0.1587 0.1587 0.8928 0.7615 0.2922 0.1587 0.3650 0.1587 0.1587 0.7632 0.5592 0.1587 1 3.0900 0.1587 1.9357 0.1587 0.1587 0.1587 0.8116 0.1587 0.1587 4.1453 0.1587 0.1587 1.1884 hydroxy-CMPF 0.1916 0.7948 1 0.3847 0.7172 0.0914 2.1940 1.1679 0.1849 1.0052 0.3053 2.3328 1.3819 1.4339 3.5928 2.2469 0.7970 0.4167 0.3516 2.8584 1.7609 0.2863 0.2122 0.3508 1.5501 0.6930 0.2323 0.7566 1.0473 1.1099 2.0787 1.6809 1.1691 0.3907 3.1506 0.9948 4.8708 1.9977 1.7219 0.9176 0.3447 2.1715 0.7653 0.3648 2.1455 hydroxy-CMPF* 0.1944 0.7660 1 0.3985 0.6089 0.0758 1.8859 1.2324 0.1729 0.8887 0.2956 2.3971 1.3898 1.3237 3.5886 1.9880 0.7307 0.4459 0.3335 2.6759 1.4143 0.2632 0.2313 0.3229 1.4367 0.7218 0.2544 0.7151 1.2019 1.0534 1.5662 1.3727 1.1408 0.4475 3.2126 1.1113 4.6465 1.7998 1.8367 0.6562 0.3209 2.4156 0.6860 0.3409 2.1365 hydroxycotinine trans-3-Hydroxycotinine 0.2970 0.2970 0.2970 0.2970 3.7438 0.2970 0.2970 0.2970 0.2970 0.2970 0.2970 0.2970 0.2970 0.2970 0.2970 0.2970 0.2970 0.2970 0.2970 0.2970 0.2970 0.7675 0.2970 0.2970 0.2970 0.2970 1 0.2970 0.2970 0.2970 0.2970 2.2413 0.2970 0.2970 0.2970 0.2970 0.2970 0.2970 0.2970 0.2970 0.2970 0.2970 0.2970 0.2970 0.2970 hypoxanthine Hypoxanthine 1 0.7684 2.0294 0.6871 0.6973 1.2727 0.4681 1.7910 1.2454 0.3964 0.5170 1.1089 1.0299 0.9831 0.8232 1.4089 1.3295 1.2356 0.8587 0.8670 1.0106 0.9146 0.5725 0.8836 0.4371 1.0698 1.6525 1.2026 0.9456 1.5573 0.5812 0.9667 1.2435 1.0582 1.2983 1.2537 0.6829 0.8326 0.9162 1.0559 1.0169 1.4426 1.3630 0.7414 0.9464 imidazole lactate Imidazolelactic acid 0.6530 0.4416 0.5278 0.2832 1.5885 0.5782 2.4511 0.5882 1.1033 1.6438 0.2832 0.6351 0.7257 0.9360 0.8731 1.0215 0.9217 1.0640 0.4723 1.1104 2.0831 0.4733 0.8196 0.8602 0.6595 0.8204 1.6413 1.9807 1.1316 2.8365 0.4455 1.0087 1.4464 1.0693 0.9913 0.5484 1.4741 0.6252 1.4189 1.8542 1.2422 1.4663 1.3955 1.1471 0.7124 indole-3-carboxylic acid Indole-3-carboxylic acid 0.1403 1.0230 2.7760 1 4.9989 0.5316 2.7963 0.8424 0.3649 2.9729 0.6977 2.2079 0.1403 0.6418 3.7558 0.4232 0.7184 1.3791 0.2613 0.8633 0.1403 1.6007 3.9339 6.1069 0.3330 0.5721 3.8743 2.0117 0.1403 0.6928 1.4091 3.0904 1 0.9287 3.8075 0.2733 4.1932 0.2399 0.1403 0.1403 0.1403 0.7671 2.1619 0.1403 0.4957 indoleacetate Indoleacetic acid 0.9314 0.9320 0.8191 0.5528 1.5442 1.5814 0.6528 1.6878 4.9819 0.4891 0.0841 1.0394 0.6979 0.9044 0.3951 1.3653 0.8375 0.9606 0.6498 0.6829 1.2511 0.8651 2.6862 0.6962 0.8536 1.1025 1.4771 2.4534 2.4266 1.6879 0.7379 1 1.4283 0.6103 1.9241 0.5535 0.8720 1.4554 1.1468 4.9645 0.9327 3.7338 1.8641 1.6371 1.2154 indoleacetylglutamine Indoleacetyl glutamine 0.1550 0.1550 0.1550 0.4270 1.4469 0.5740 0.1550 0.2153 1.7849 0.1550 0.1550 0.9616 0.7259 0.1550 0.4616 0.8554 1.0351 0.3241 0.1550 0.1550 0.8554 0.1550 1.4884 0.1550 0.1550 0.9649 1.1814 1.8440 1.2968 1.5809 0.2718 0.5464 1.6545 0.1550 1.0400 0.2854 1.0384 1.1014 0.1550 6.2107 0.4776 4.6217 2.4249 1.8103 0.2014 indolelactate Indolelactic acid 1.0553 0.6324 0.9956 0.6178 0.4720 1.2271 2.1726 0.9238 0.7510 0.9840 0.2984 0.5115 0.7134 0.7627 0.5672 0.9939 1.0045 1.4441 1.0160 1.1877 1.4985 0.5021 1.1360 0.4615 0.6822 0.7908 1.9981 1.4092 1.5686 4.3434 0.9776 1 1.0787 1.1484 1.0582 0.6770 0.7863 0.7972 0.8637 1.2299 1.5491 1.6224 1.3151 1.0525 1.1029 indolepropionate 3-Indolepropionic acid 5.5407 1.1572 2.2235 1.7991 0.1082 0.6336 1.6599 0.8374 3.2172 0.9510 0.1140 1.0490 0.5820 1.2313 0.4893 0.9750 1.8923 0.4587 3.3337 2.8701 0.6027 1 0.9356 0.5523 0.1433 1.5224 0.7976 0.9159 3.6798 1.2222 0.3479 0.9734 0.6446 1.1719 0.9588 2.4124 0.7018 1.0652 1.7260 0.6601 1.4226 0.4339 1.3423 1.8242 1.7520 inosine Inosine 0.0338 0.9765 3.1939 0.6410 0.9565 0.3446 0.6131 3.6589 0.0389 1.0235 1.1640 0.9374 2.0420 1.4332 2.4793 1.7413 1.6926 0.8131 1.7183 1.5439 0.0447 0.8941 1.6100 1.1899 0.3666 0.8195 1.9074 1.4922 0.2371 2.4900 1 1.4487 0.9592 0.3384 0.5502 1.0653 0.3433 0.5746 0.3983 1.1389 0.7312 1.1176 0.5717 1.4850 1.2170 inositol 1-phosphate (I1P) Inositol 3-phosphate 1.0305 1.3763 0.8441 0.3734 0.9750 0.9325 1.9923 0.9984 0.3734 0.7178 1 1.0725 1.2779 1.4551 0.5926 2.1231 0.3734 0.9770 1.0174 0.3734 0.9970 0.3734 0.6591 1.0405 0.6330 0.3734 1.4579 0.9694 0.3734 0.5168 0.8398 1.2002 1.0016 0.8807 1.8749 1.4878 0.4152 1.1179 2.0458 0.5812 1.5993 1.8025 0.5510 1.7467 0.8715 isobutyrylcarnitine CAR 3:0;2Me 0.4791 1.2654 1.2378 1.9121 0.1321 0.9165 0.2296 0.8442 2.0329 0.2064 0.0748 1.5116 0.8868 0.7830 0.9541 1.4991 1.4688 0.5403 1.0459 0.8302 1.3100 1.4317 1.3742 0.9058 0.8344 1 0.5163 2.1370 1.4696 0.5598 0.6510 0.6628 0.4116 0.3143 1.2734 0.7153 1.7287 3.1153 1.5163 1.3817 1.3638 1.6988 0.7348 1.5601 1.5784 isobutyrylglycine Isobutyrylglycine 1.1647 0.6987 1.7666 1.0631 0.8766 0.7473 0.5331 1.1605 1.7249 1.0108 0.3837 0.4801 0.7152 0.4404 0.5781 1.1954 1.3229 1.0040 0.6089 1.1597 0.9902 0.6422 1.3509 1.2069 0.4504 1.1735 0.9377 1.2367 0.7286 1.3176 0.4122 0.7704 0.4217 0.3837 1 0.3837 1.3466 2.1444 1.6120 0.4561 0.9960 1.5835 1.0355 0.7742 1.1256 isoleucine Isoleucine 0.1443 0.6028 1.1557 1.3766 1 0.5661 0.4831 1.0206 0.1839 1.2656 0.6708 1.0809 0.5449 0.4441 1.2310 0.2443 1.0603 0.9353 1.1696 0.9983 0.2261 1.2843 1.0728 1.1221 0.4858 1.1928 1.2067 0.4562 0.1567 1.1341 1.2506 0.9893 1.0869 1.2291 0.9793 0.4798 1.0757 1.0449 1.0220 0.1513 0.4385 0.9794 1.0658 0.4386 1.0534 isoleucylleucine Ile-Leu 0.7815 0.9998 2.3733 0.7413 0.5691 1.1567 0.5141 2.7866 0.5918 0.2973 0.6053 0.7336 0.4909 1.0002 0.6652 4.6250 0.6066 1.9092 0.8512 2.0077 1.0457 0.8792 1.0658 1.5576 1.0398 0.7527 1.5589 1.0006 1.4850 4.7475 0.5592 2.9522 1.7197 1.5776 1 2.0230 1.1616 0.9229 0.7467 0.5719 0.5417 0.6901 1.4521 1.4754 0.8635 isoleucylvaline Ile-Val 0.1647 0.4950 1.4139 0.1647 0.5432 0.1647 10.8127 0.1647 0.1647 0.1647 0.1647 0.1647 4.1645 0.1647 0.3627 10.9090 0.3400 0.7016 0.1647 0.3744 0.1647 0.1647 0.1647 101.3933 55.6134 0.1647 0.1647 0.1647 0.1647 2.9811 0.1647 0.9310 137.9329 3.6360 1.0690 1.5412 1.0128 0.9872 0.3094 0.1647 0.1647 0.5880 0.6973 0.1647 0.1647 isovalerate Isovaleric acid 1.0793 1.0061 1.8928 0.4637 0.6960 0.9862 0.9545 1.2862 1.6508 0.6623 0.6442 1.2420 0.4956 0.8327 0.8513 0.8101 1.0055 0.5179 0.0151 0.0151 1.8114 1.3452 0.7606 1.4944 1.2274 0.2335 1.2689 0.0151 0.9682 1.8483 0.6634 0.9945 0.0151 0.2393 1.1569 0.0151 1.1895 1.4368 1.2661 1.5232 1 1.2794 1.4971 0.6473 0.8186 isovalerylcarnitine CAR 4:0;3Me 1.2308 0.8541 2.0157 0.6781 0.4990 1.0338 0.9191 1.6126 2.3677 0.4996 0.1828 0.7122 0.6132 0.5671 0.5213 0.6523 0.8488 0.4428 0.6024 0.5126 2.7068 0.8811 1.9484 0.5669 1.3868 1.5260 1.0633 1.7693 1 2.6139 1.2565 0.4820 1.4283 0.9220 1.0462 0.3385 0.6302 0.9662 1.6826 3.2708 2.0669 3.4804 1.3569 1.0416 2.5974 kynurenate Kynurenic acid 1.3647 0.9178 0.7994 0.7165 0.2061 2.0331 0.5059 0.7904 0.3590 1.1622 0.9144 0.9167 1.4509 1.2793 0.7897 1.2378 0.6467 1.0203 0.8996 0.7692 0.7919 1.2837 1.8174 0.9797 0.3150 1.3370 2.2434 1.8385 1.8280 2.4032 1.1886 1 1.2271 0.6497 0.9381 0.6157 1.1309 0.8368 1.0662 1.3794 1.3036 2.2643 0.8411 0.4380 1.4360 kynurenine Kynurenine 0.9204 0.8152 1.1336 2.4571 2.3442 0.9528 0.8843 1.1709 1.7888 0.7566 0.6027 0.9969 1.1606 0.8135 0.9169 0.7199 0.9358 0.9607 2.1254 3.2998 0.6959 0.7781 1.1526 1.5409 0.5767 0.7655 1 1.5292 1.1849 1.7371 0.8353 1.0962 1.7813 0.5849 1.4472 0.9322 1.2419 3.5734 0.8563 1.8812 1.0031 1.2412 1.2009 0.8376 0.7841 lactate Lactic acid 1.5416 0.8860 1.2054 0.6942 1.2607 1.1606 1.5062 1.2500 1.1124 1.1590 0.3542 1.2541 1.0006 0.8476 0.8034 1.0516 0.9561 1.2773 0.6503 1.1788 1.2803 0.9022 0.9478 0.8262 0.5319 1 0.9137 1.3325 0.9595 1.1359 0.7968 0.9193 0.9688 0.9994 1.5658 0.9385 0.8206 0.9065 0.9928 1.4513 1.0786 1.2109 1.0910 0.8334 1.1440 laurate (12:0) Lauric acid 1.1616 1.2200 1.4352 0.8454 1.1973 1.0713 1.4141 0.8113 1.0087 1.6375 3.6117 1.2083 0.9653 1.1791 0.7815 0.8839 0.9391 0.8871 0.7161 0.7978 1.0208 0.9300 1.4714 1.1417 1.1816 0.7372 1 0.8944 0.8448 1.2060 1.4154 1.1035 1.6047 0.9240 0.7697 1.2530 1.0324 0.9529 0.8860 0.8847 0.9450 1.4773 0.9913 0.8269 0.8144 laurylcarnitine* CAR 12:0 0.2885 1.8563 4.6400 3.4394 0.1232 2.6211 1.1146 0.7243 0.7514 3.7456 1.3673 0.2691 1.4032 1.4959 0.2460 0.7977 1.5169 0.8814 0.7840 0.0581 0.4893 5.3536 1.2769 1.7534 0.8854 0.9312 1.0323 1.8369 0.3651 1.8141 0.3918 1.5641 2.2426 0.8825 1 0.0588 0.0997 0.5381 0.5259 1.8936 1.9720 1.7481 1.8574 0.2602 0.8694 leucine Leucine 0.2587 0.8956 1.0567 1.1916 0.8583 0.9747 0.3657 1.1563 0.3416 1.1964 1.1129 1.0817 0.9549 0.3074 1.1667 0.1739 1 0.8349 1.0434 0.9126 0.3374 1.1935 1.0277 1.1145 0.9533 1.1205 1.1266 0.6717 0.2028 1.1311 1.1141 0.9171 1.0415 1.1806 0.8712 0.9069 1.0001 1.0196 0.9999 0.3366 0.8518 1.0182 1.0496 0.6677 1.1280 leucylleucine Leu-Leu 1.9776 1.0935 1.5738 1.1239 0.6615 1.7248 1.4436 0.7872 2.1027 1.2959 0.6497 0.7227 0.3876 0.2189 0.3189 3.3243 0.0542 2.0444 0.5932 0.5602 0.7769 0.7688 1.0113 3.2208 2.5023 3.7225 0.8434 0.4324 0.8761 3.4159 0.5753 1.2576 4.6040 3.0746 2.1396 1.2316 0.8829 2.4818 0.4853 0.6748 0.0542 0.9887 1.4118 0.3741 0.5664 linoleate (18:2n6) Linoleic acid 2.1428 0.9513 2.5357 1.6788 0.7929 1.6482 0.6086 0.5220 1.0224 2.2422 0.9956 1.0954 1.6884 2.5443 0.4718 1.7601 1.3803 0.9360 0.9216 0.8843 1.1487 1 0.5840 2.6632 1.2175 0.4802 0.9245 1.2916 0.8173 1.8686 0.3664 1.8699 4.3273 0.8610 0.6855 1.1624 0.5994 0.9776 1.1053 0.7177 2.3411 7.2045 0.6793 0.4063 0.7648 linoleate_ methyl ester 0.2260 0.2260 0.2260 0.2260 0.2260 0.2260 0.2260 0.2260 3.0258 0.2260 0.2260 0.2260 0.2260 0.2260 1.5028 0.2260 0.6361 0.2260 0.2260 0.2260 0.2260 1.3639 0.3008 0.2260 0.2260 0.2260 0.2260 0.2260 0.5971 1.6234 0.2260 0.2260 0.2260 0.2260 0.2260 0.2260 1.8583 0.5521 0.2680 0.2260 0.2260 0.2269 3.4279 0.2260 1.4479 linolenate [alpha or gamma; (18:3n3 or 6)] Octadecatrienoic acid 1.7418 2.3718 3.1158 1.1461 1 0.8729 1.4529 0.4455 0.7219 2.3415 0.5985 1.9164 2.0103 2.2503 0.5695 0.6583 1.0853 0.4658 0.4697 0.5049 0.8165 0.8114 0.6103 4.3618 1.4008 0.3201 1.6242 1.2233 0.3317 3.0041 2.0457 2.7256 4.0430 0.6519 0.6649 1.4358 0.5671 1.1604 0.7104 0.5651 0.8255 5.4023 0.8877 0.7328 1.1123 linoleoylcarnitine* CAR 18:2 1 1.4988 2.1128 3.0988 0.6792 1.0488 0.6300 1.2406 1.0381 0.5804 0.1115 0.7308 0.8520 0.7786 0.4819 0.5547 1.5825 1.1018 1.1806 1.2296 2.0582 0.7591 1.0668 2.0104 0.8762 1.4698 1.1901 1.4459 1.6725 0.8160 0.3428 0.7389 1.6626 0.8472 0.7333 0.9619 0.9382 0.6984 0.9294 1.3666 1.2368 0.8563 3.7095 0.5684 1.9028 L-urobilin L-Urobilin 0.2271 0.2271 0.2271 3.1190 0.2271 4.5363 0.2271 1 0.2271 8.7686 0.2271 0.9008 0.2271 0.2271 0.2271 0.7127 0.2271 0.3187 0.2271 0.2271 3.5313 5.0862 16.9998 0.2271 0.2271 0.6488 0.2271 4.7644 0.4215 0.2271 0.2271 1 4.3953 2.2453 0.2271 0.2271 0.2271 0.3675 0.2944 0.3232 0.2271 6.5247 0.3476 0.2271 0.2271 lysine Lysine 0.2400 1.2649 1.0224 1.0690 0.9179 0.9394 0.9079 1.0718 0.3355 1.0219 0.9606 1.0927 0.9426 0.9972 1.0267 0.8440 0.9799 0.9708 0.9056 1.0771 0.3503 1.0499 0.9274 1.1425 1.0883 1 1.0357 0.9882 0.2970 1.0005 1.1504 1.0174 1.2748 1.0272 0.9517 0.9239 0.9855 1.2018 0.9215 0.3795 0.9104 1.0934 1.0781 1.0028 1.1295 malate Malic acid 1.1242 0.6641 1.0928 0.7657 1.6866 0.9404 3.2878 1.1719 1.1400 3.3766 0.4964 0.9426 0.7265 0.5758 0.7319 1.1318 0.5096 1.1563 0.5199 1.0657 0.7826 0.9680 0.6822 1.0456 0.5009 1.0092 1.1639 1.4524 0.5431 1 0.5176 0.5800 1.1766 0.9544 1.0812 1.3569 0.8512 0.6286 1.1412 1.8739 0.9241 1.1867 1.1142 0.9384 1.5321 mannitol Mannitol 0.6324 1.6714 0.7853 1.2747 1.4901 0.8831 1.5466 0.7815 9.8916 1.2469 0.4419 0.4431 1.0148 0.6640 0.7328 1.0945 0.9055 0.8693 0.4995 1.3084 0.8948 1.1922 3.2698 1.6230 0.4419 0.8929 0.8730 4.9914 0.7452 1.3269 0.8730 1.1715 4.9727 0.9605 1.8708 0.7672 1.4977 0.4739 1.1647 0.9852 1.0723 0.8913 1.1102 1.4558 0.7755 mannose Mannose 1.2700 1.1442 1 0.7200 1.0144 1.0531 0.9198 0.8818 1.4366 1.2438 0.9652 0.6637 0.9365 1.0809 0.8487 1.8002 1.6212 0.9848 0.7099 0.7597 0.5895 1.3820 1.4544 1.0915 0.9861 0.5070 0.7937 1.2311 0.6247 2.9194 0.9063 1.5757 1.0139 0.5571 1.3401 0.7536 1.1653 1.0353 0.6305 1.3061 0.9598 1.5487 1.3911 0.9548 0.7290 margarate (17:0) Margaric acid 1.5052 0.8092 1.4239 1 0.7471 0.9101 0.9255 0.8862 0.7765 2.9798 1.2637 1.6224 1.0357 1.5516 0.9867 1.0014 1.2291 0.9305 0.7215 0.7343 0.9451 0.9726 1.0133 1.9598 1.0516 0.7649 0.9836 1.1140 0.7736 1.1495 1.0764 1.5885 2.2285 0.9747 0.9322 0.8976 0.7832 1.2984 1.0914 0.9730 0.9552 3.9050 0.9460 1.0697 1.0903 mead acid (20:3n9) ETrE(5Z,8Z,11Z) 1 0.9399 1.9173 1.0541 0.2585 1.0326 2.3697 0.8462 1.2499 16.3471 0.9092 0.8310 0.6921 1.5125 0.2706 0.3486 2.5726 0.6639 0.6989 0.5878 1.0303 1.5543 0.8407 9.4132 0.8836 0.4426 1.9168 2.6628 0.5276 2.3060 0.6788 1.7627 2.2911 0.5001 0.8048 0.5074 0.5298 2.0990 1.2093 1.9519 0.9674 5.0126 0.6085 1.4491 1.2394 methionine Methionine 0.2040 0.8785 1.0134 1.3255 0.8523 0.9465 0.9274 1.1631 0.3476 1.2127 1.2820 0.8429 1.0889 1.1794 1.1526 0.6426 1 0.9280 1.1041 1.0313 0.3253 0.9859 0.8342 0.9923 1.1488 1.1881 1.1238 0.9917 0.3285 1.0006 1.1926 0.8346 1.1626 1.2167 0.8918 1.0889 0.9495 0.7922 1.0443 0.3038 1.0077 1.0512 0.9639 0.9378 1.1572 methyl glucopyranoside (alpha + beta) Methyl glucose 0.8812 0.1198 0.9056 0.8847 7.1533 0.1198 3.7116 0.1198 1.3959 2.0427 0.1198 0.8984 0.2172 1.0322 0.9884 2.6860 0.8698 0.6618 1.1225 1.9734 2.6217 0.6326 0.8349 0.2424 0.2256 0.4320 13.1591 1.2039 1.8114 0.9057 0.1198 1 0.1198 0.1198 1.4511 1.0116 1.5230 0.5531 1.2024 1.9256 2.6071 0.1198 0.1198 0.8761 0.5550 methyl indole-3-acetate Indole-3-methyl acetate 0.1371 0.1371 0.1371 0.1371 0.1371 0.1371 0.1371 0.1371 1.2129 0.1371 0.1371 0.1371 0.1371 0.1371 0.1371 1.2780 0.1371 0.1371 0.1371 1.2119 0.1371 0.1371 1.7064 0.1371 0.1371 0.1371 0.1371 1.7667 0.7881 0.1371 0.1371 0.6676 0.4218 0.1371 0.1371 0.1371 0.1371 0.1371 0.1371 1.9800 0.1371 4.3615 0.1774 0.7871 0.1713 methylnaphthyl sulfate (2)* 0.7050 0.1345 1.1577 0.1345 5.7434 1.1411 0.4549 0.1345 0.1345 0.1345 8.7420 0.8589 0.5264 0.1345 1.5472 0.9362 0.9843 0.5441 1.7470 0.7730 2.2078 0.6895 2.3389 14.0587 0.6958 0.1345 1.6819 1.5983 0.6302 1.2218 1.0157 3.4970 0.1345 0.1345 0.6261 1.1771 4.0583 1.5674 0.6506 0.3581 0.1345 0.6511 1.5234 0.1713 0.3350 myo-inositol Myo-inositol 0.0582 1.3090 1.1440 1.3657 1.0091 1.0168 1.0554 0.9936 0.0866 1.1034 1.3617 1.0339 0.9651 1.0264 0.9828 0.6021 0.9522 0.9065 1.0680 1.0595 0.0703 1.1625 0.9257 1.0904 1.0696 1.1422 1 0.8177 0.0721 0.8731 1.2440 0.9459 1.0627 1.2363 0.7501 0.9674 1.0064 1.0908 0.8935 0.1756 0.8661 0.9105 0.8773 0.8589 1.0493 myristate (14:0) Myristic acid 1.2659 0.9263 1.8057 0.8721 1.0271 1.0196 1.7017 0.7599 0.9872 2.7999 1.8145 1.6973 1.4336 1.6214 0.7355 0.7281 1.1466 0.8852 0.6296 0.6705 1 0.8511 1.3307 2.1695 1.2505 0.7177 1.1844 1.0877 0.6146 1.4700 0.9973 1.9363 2.5968 0.9173 0.6715 1.3949 0.7858 1.0122 0.8720 0.8159 0.8368 4.0759 0.7954 0.8416 0.9878 myristoleate (14:1n5) Myristoleic acid 1.5042 1.2405 2.1609 1.4818 0.4464 1.9830 3.2601 0.3476 0.8659 6.1702 1.0891 1.1341 2.1989 3.2602 0.3238 0.3698 1.1328 0.5612 0.3344 0.1125 0.6890 1 1.2919 3.9531 1.7642 0.2029 1.8815 1.7010 0.2156 1.9427 0.7027 2.5600 3.2298 0.3421 0.2993 1.6143 0.2890 0.8040 0.4325 0.8276 0.7181 4.0965 0.4419 0.5983 0.6216 myristoleoylcarnitine* CAR 14:1 0.3447 1.4859 4.2095 3.6169 0.1771 2.2827 1.1016 0.5566 0.8952 5.4321 1.2994 0.1217 1.2397 1.5849 0.1981 0.7785 1.8365 0.9962 0.7672 0.0903 0.6412 5.4940 0.4878 2.3546 1.0038 0.8028 1.1972 2.2118 0.3759 1.5236 0.2671 1.4769 1.2420 0.4788 0.6823 0.0903 0.1402 0.4254 0.3593 2.0033 1.8885 1.5586 1.4963 0.1438 0.6843 myristoylcarnitine CAR 14:0 0.4457 0.9610 3.4977 2.5834 0.5813 1.5342 1.5318 0.8834 0.6005 6.1850 2.0006 0.5148 1.7280 1 0.3116 0.4067 1.7409 0.6337 0.4271 0.3021 1.8872 2.8444 1.7429 3.2505 0.5478 0.8598 1.6377 2.7927 0.9322 1 0.4300 1.9049 1.8200 0.6768 0.4812 0.2034 0.2034 0.3882 0.6085 2.1015 1.8763 1.4718 4.0845 0.5516 1.6326 N1-Methyl-2-pyridone-5-carboxamide N1-Methyl-2-pyridone-5-carboxamide 1.1343 1.3759 0.6723 1.3551 0.1093 0.4542 0.4151 1.7915 0.8663 0.1575 0.1304 0.8257 1.6189 2.0124 0.9311 1.1011 0.3531 1.5163 0.9030 1.3138 1.3158 0.3239 0.5409 3.3559 1.8361 0.4918 0.3769 1.2041 3.0518 1 1.1885 0.4147 3.3714 0.4611 1.4983 1.7770 0.4863 0.6490 0.3841 0.4904 0.9121 3.8631 1.0689 1.3202 1.7586 N1-methyladenosine 1-Methyladenosine 1.1667 0.5156 1.0477 0.8616 1 1.0288 1.0747 0.9229 0.9875 0.9005 0.5333 0.8853 1.0125 0.7201 0.8838 0.9783 1.0530 0.8517 0.8249 1.1558 0.7517 0.7377 1.0978 1.6623 0.6549 0.8421 1.0580 1.4740 1.2410 1.2128 0.7425 1.0955 1.2189 0.4648 0.7887 0.6526 0.8203 0.9555 1.1848 1.8384 1.2512 1.9371 1.4366 1.6038 1.1286 N1-methylguanosine 1-Methylguanosine 0.9438 0.2116 1.4849 1.0500 1.1986 0.8036 0.2116 1.2408 1.8568 1.1215 0.2116 1.2865 1.0766 0.7094 0.6580 0.4097 0.5935 0.8570 0.9426 1.1502 1.4921 0.5355 0.9223 1.1204 0.2116 0.5933 1.2194 1.5266 1.0607 1.8112 0.6066 0.8370 1.2701 0.4264 0.9500 0.7258 0.8383 0.8184 0.5416 1.9279 1 1.5089 1.7462 0.2116 1.4380 N-(2-furoyl)glycine 2-Furoylglycine 0.0874 0.5776 0.0874 0.4818 1.0946 0.7310 0.5197 0.4924 1.6008 0.0874 0.2495 0.6838 0.0874 0.0874 1.0221 3.4708 0.0874 0.3784 0.2181 0.6125 1.9970 3.8935 1.2925 0.0874 0.0874 2.7853 0.2993 1.3135 0.7282 0.9054 4.4758 0.5450 0.1854 0.6365 1.4914 1.6595 1.8823 1.0737 1.6007 1.5504 3.1279 0.9779 1.3068 1.1393 0.5536 N2_N2-dimethylguanosine N2,N2-Dimethylguanosine 1.3648 0.7269 1.1022 1.2397 1.3798 1.2623 0.9705 0.8637 1.3472 0.8830 0.2814 0.8140 1.1632 0.5709 0.9817 1.1877 0.7703 0.8134 0.6118 1.2154 1.5342 0.7958 1.1304 1.3582 0.5033 0.8662 1 1.4084 1.1663 0.5940 0.6495 0.9188 1.3079 0.8724 0.8791 0.8710 1.0509 0.9254 1.1133 1.6299 1.0109 2.2640 1.3756 0.9891 1.1583 N4-acetylcytidine N4-Acetylcytidine 1 0.5707 0.4034 0.6681 1.7954 2.0662 0.4766 0.8147 1.7168 0.2719 1.0217 0.4316 0.5005 0.6631 0.4536 2.5530 1.1750 1.6169 1 0.8638 1.1757 0.9122 0.6726 1.2941 0.7520 1.2633 1.1062 1.5834 0.4629 0.9378 0.2941 0.8646 0.8476 0.2719 1.5686 1.0662 0.6899 0.5625 1.1532 2.9209 1.2309 1.4902 3.9958 1.4821 1.4038 N6-acetyllysine N6-Acetyllysine 0.9065 0.6752 1.1574 0.7626 1.1063 1.1878 1.0651 1.0029 0.8940 0.8062 0.6234 0.9346 0.8901 0.7188 0.8264 1.3238 0.7307 0.9169 0.6543 1.2553 1.3196 0.5826 1.4585 0.9157 0.4242 0.8431 0.8719 1.6453 1.2775 1.2177 0.6366 1 1.2368 0.6340 1.1443 1.0864 1.0649 0.9869 0.9971 1.7055 1.0349 2.4923 1.3798 1.3959 1.1067 N6-carbamoylthreonyladenosine N6-Carbamoyl-L-threonyladenosine 0.5265 0.7123 1 0.8511 1.1383 1.3609 1.2601 1.2779 1.8315 0.8083 0.6586 1.1755 0.5816 0.5386 0.5956 1.3871 0.8303 0.5987 0.1856 1.0761 1.2773 0.7322 1.5707 0.9900 0.6127 0.4504 0.7665 1.5735 1.5293 1.2706 0.4186 1.0287 1.1727 0.6620 1.0754 0.9912 0.8892 0.2075 0.5282 2.0452 1.0676 2.4860 1.1615 1.0088 1.2557 N-6-trimethyllysine N-6-Trimethyllysine 1.5133 0.8390 0.9949 0.5219 0.4039 1.8201 1.7585 1.1681 1.8252 0.2028 0.1081 0.5719 0.8511 0.4467 0.5543 2.0194 0.5810 0.8350 0.1081 1.9137 1.4711 0.4798 1.1405 1.2483 0.2472 0.5566 1.0960 2.5217 2.4774 1.0051 0.2077 0.8435 1.1670 0.3483 1.1849 1.2206 0.6878 0.5936 0.6301 2.7727 1.2405 1.8731 1.9795 2.0395 0.8595 N-acetyl-2-aminoctanoate 0.2503 1.4131 0.8924 1.3864 1.3576 1.0615 1.1733 0.3764 1.1372 0.5929 0.2140 1.4773 0.8232 0.8745 0.7136 1.8993 0.3367 2.2275 6.2065 2.8403 0.5993 0.1373 0.6864 0.1839 2.0916 0.7343 0.3109 0.9730 1.8787 1.7837 0.1373 3.6417 0.7353 1.0270 1.1076 2.1963 0.6126 0.2944 0.8633 2.0554 1.6139 0.7278 1.7218 0.3533 2.6567 N-acetylalanine N-Acetylalanine 1.0838 0.7663 0.9273 0.6997 1.0730 1.3227 1.1404 1.1204 1.4435 0.8836 0.5031 0.8927 0.9442 0.8340 0.8052 1.2716 0.7648 0.7877 0.4183 1 1.0877 0.6551 1.1087 0.9106 0.6924 0.9663 0.8710 1.7669 1.2989 1.5896 0.5787 1.1207 0.9800 0.6986 1.5588 1.3561 0.9650 0.9822 1.0178 1.7475 1.0312 1.5051 1.0994 1.3397 1.3382 N-acetylalliin N-Acetylalliin 0.3327 0.3327 0.3327 0.3327 0.3327 0.3327 0.3327 0.3327 0.3327 0.3327 0.3327 1 0.3327 0.3327 0.3327 0.3327 0.3327 0.3327 0.3327 0.3327 0.3327 0.3327 0.3327 0.3327 0.3327 0.3327 0.3327 0.3327 1.6673 0.3327 0.3327 0.3327 0.3327 0.3327 0.3327 0.3327 0.3327 0.3327 0.3327 0.3327 0.3327 0.3327 0.3327 0.3327 0.3327 N-acetylarginine N-Acetylarginine 0.6457 0.6457 0.6457 0.6457 0.6457 0.6457 0.6457 0.6457 0.6457 1 0.6457 0.6457 0.6457 0.6457 0.6457 0.6457 0.6457 0.6457 0.6457 0.6457 0.6457 0.6457 0.6457 0.6457 0.6457 0.6457 0.6457 0.6457 0.6457 0.6457 0.6457 0.6457 0.6457 0.6457 0.6457 0.6457 0.6457 0.6457 0.6457 0.6457 0.6457 4.0680 0.6457 0.6457 0.6457 N-acetylaspartate (NAA) N-Acetylaspartic acid 1.7524 0.5857 0.7175 1.1657 0.2467 1.1556 1.5342 1.6408 1.0092 0.5369 0.2467 0.9910 0.9329 0.6064 0.9502 2.0698 0.6906 1.0239 0.4787 0.8892 1.0282 0.7620 1.0421 0.7385 0.2467 1.0410 0.9718 2.2260 1.0962 1.2278 0.3736 0.9423 1 0.3795 1.3202 1.7232 0.6817 0.8424 1.2846 1.2325 0.6766 1.8061 0.6370 1.1996 1.3244 N-acetyl-aspartyl-glutamate (NAAG) N-Acetyl-Asp-Glu 1.0286 0.9255 0.7606 0.5003 0.5003 0.5003 0.5003 2.2434 4.0344 0.5003 3.5647 1.1517 1.1006 0.5003 0.5003 0.5003 1.0230 1 0.5003 0.9530 1.1887 0.5003 0.7898 0.5003 0.5003 0.5003 0.5003 0.8917 1.3263 1 0.5003 0.8048 0.5003 0.5003 0.5903 1.1909 0.5003 0.5003 1.0532 0.7772 0.6083 0.8310 1.3270 0.5003 0.9675 N-acetyl-beta-alanine N-Acetyl-beta-alanine 1.0066 1.1746 1.3829 0.5293 1 2.0613 1.1572 1.6912 0.9457 0.9247 0.6352 0.7542 0.7538 0.8072 0.5082 0.7143 1.1113 1.0747 0.5628 0.5396 1.5882 0.3758 1.5479 0.2723 0.3240 0.7042 3.1266 1.7910 1.1549 1.6186 0.7810 1.0522 1.0617 1.4470 0.8359 0.8903 0.8730 0.2680 1.1689 1.8474 1.0051 1.7538 0.8773 0.9949 1.1344 N-acetylcarnosine N-Acetylcarnosine 0.6645 0.5679 0.9435 0.4624 0.7848 1.2016 1.5252 0.9864 2.0155 0.9569 0.3660 0.7419 0.8911 0.6872 0.7222 1.2408 0.9844 2.0266 1.0454 1.0705 1.5723 0.7181 0.8649 0.9562 0.8834 1.4487 1.0156 1.2886 3.9055 1.5532 0.9551 0.4014 0.7220 0.3660 1.4735 1.4465 0.6923 0.6168 1.0136 1.1347 1.0587 1.4873 2.8293 1.4843 2.2065 N-acetylglutamate N-Acetylglutamic acid 0.5440 0.3866 0.6416 0.3866 1.2278 0.9909 1.6589 1.8189 0.8943 2.6185 0.7541 1.1326 1.0087 0.9913 2.5926 1.9208 0.7722 0.5219 0.9312 0.3866 2.5645 0.3866 0.9429 0.6179 0.3866 2.6599 0.6635 2.4521 2.2387 1.6575 0.3868 1.6702 0.8267 0.3866 0.4871 1.0730 0.4766 0.3866 1.7050 0.7850 0.7712 3.9228 0.3866 1.8262 1.3413 N-acetylglutamine N-Acetylglutamine 0.1955 1.4873 0.8685 0.7060 3.9474 0.8802 4.2703 0.8753 0.7351 2.8845 0.7857 1.0872 1.0038 0.3538 1.6676 0.9909 1.0289 1.1583 0.5314 1.1200 0.1850 0.9504 1.1322 0.6056 0.4355 1.0091 0.7540 0.8698 1.0455 3.3706 0.6391 1.8375 1.0863 0.5869 1.4445 1.2456 0.7611 1.6361 1.0142 0.7760 0.6695 1.3772 1 0.1850 0.1850 N-acetylglycine N-Acetylglycine 0.5872 0.6086 1.0815 0.5945 3.5505 0.8948 7.3762 0.9176 0.8885 2.8273 0.4101 0.6734 1.1904 1.2417 0.8437 1.3622 1 1.2041 0.3595 1.6559 1.0675 0.5581 0.7257 1.0251 0.6661 0.9715 0.6020 1.6493 0.9902 1.5726 0.3550 1.5260 1.5577 0.5081 1.1531 1.0130 0.8045 0.4732 0.8037 1.6996 1.0480 1.7851 1.4269 1.1036 0.9870 N-acetylhistidine N-Acetylhistidine 0.3841 0.3841 0.9962 1.4643 1.7001 0.8356 1.3998 0.6153 0.4627 0.5851 0.5190 0.9296 1.2565 0.3841 1.3310 0.5364 1.0760 0.5478 0.3841 0.5920 0.9183 0.8311 1.2015 1.3487 0.5525 0.7038 1.4236 1.0100 1.5609 2.4542 0.8634 1.8980 0.8626 0.3841 1.0038 0.8934 1.4674 0.3841 1.0442 6.1481 0.9746 2.2316 1.1135 1.1639 0.9900 N-acetylisoleucine N-Acetylisoleucine 0.1274 1.2887 0.5219 0.8283 0.7667 0.9205 1.6979 1.1908 0.8874 1.5585 1.0228 0.6078 0.9684 0.6432 0.8334 1.0742 0.6143 0.4804 1.1942 0.6114 1.1699 1 0.8526 0.5741 0.7345 1.0706 1.0723 1.2747 0.9192 1.4509 1.0567 0.5991 1.0970 0.7249 1.2631 1.1516 0.9721 1.0090 0.9910 0.9026 1.4659 1.4611 1.2685 1.0492 1.2736 N-acetyl-isoputrenine* 1.3478 0.8446 0.9938 0.5452 1.6086 1.2044 0.9244 1.1661 1.4899 1.3679 0.1105 1.2323 0.8318 0.3713 0.5983 0.6337 0.5679 0.9971 0.7247 1.4477 1.0793 1.4572 2.0963 0.9798 0.1105 1.1411 1.0062 3.6154 0.6680 1.2918 0.2343 0.5196 1.5094 0.5320 0.7832 0.2509 1 1.2379 1.0926 1.0347 0.8645 1.7480 1.5442 0.1105 0.1914 N-acetylleucine N-Acetylleucine 0.5412 1.2126 0.9585 1.0272 1.2272 0.9915 1.6521 1.6553 1.0659 2.4107 1.3153 0.9520 1.0383 0.6313 1.1041 1.1676 1.1440 1.0085 0.8985 0.9062 0.8724 0.7033 1.2242 0.6407 0.6971 1.4340 0.8628 1.2335 0.9325 2.0919 1.0961 0.9728 1.0175 0.9093 0.9026 1.0807 0.5412 1.7046 0.8686 0.9169 0.8269 1.5597 0.8301 0.7573 0.9344 N-acetylmethionine N-Acetylmethionine 1.3888 0.7029 0.7542 0.6071 1.1057 0.8017 1.0092 1.3588 1.2934 0.9669 0.1297 0.5001 1.0837 0.4248 0.7842 1.3597 0.6929 1.0079 0.3837 1.1587 1.0663 0.5305 1.6903 0.6628 0.7597 1.2539 0.4507 1.4805 1 1.1528 0.3941 0.5505 0.5196 0.6377 1.9542 1.2843 0.9165 0.8206 1.0231 1.8982 1.2332 1.5758 0.9921 1.1037 1.2599 N-acetylmethionine sulfoxide N-Acetylmethionine sulfoxide 0.2491 0.2491 0.2491 0.2491 0.2491 0.2491 0.2491 0.2491 0.2491 0.2491 1.9644 3.5787 0.2491 0.2491 0.2491 0.2491 0.5334 0.2491 0.2491 0.2491 0.2491 1.7620 1.3840 1 0.2491 0.2491 0.2491 0.2491 0.2491 0.3433 0.2491 1.4666 0.2491 0.2491 0.2491 0.2491 0.6041 0.2491 0.6476 0.2491 0.6587 0.2491 0.2491 0.2491 1.1816 N-acetylphenylalanine N-Acetylphenylalanine 0.5676 1.2160 1.1854 1.0265 1.8871 0.8794 2.4628 2.0295 0.9654 2.3513 0.5633 0.6004 0.6874 0.4983 1.1081 0.5555 0.5538 0.8625 0.7635 0.6203 0.9016 1.3519 1.4570 0.8377 0.5796 1 2.7379 1.4577 1.0394 3.2774 0.9354 1.4371 0.5724 0.5346 0.7051 0.7554 1.2166 0.7839 1.0683 2.0817 1.0346 1.5257 0.8712 1.1429 1.2889 N-acetylthreonine N-Acetylthreonine 1.1241 0.8146 1 0.7078 1.0226 0.9671 0.9754 0.9800 1.6147 0.6356 0.4656 0.9355 0.9574 0.6540 0.8422 1.1944 1.0063 0.9390 0.6020 0.9638 0.9518 0.8241 1.0895 0.9741 0.8489 1.0443 0.7439 1.2873 0.7610 1.4954 0.5310 1.0459 1.1557 0.6210 1.1283 1.1248 1.0649 1.0317 1.1372 1.6049 1.0200 1.9369 1.3773 1.1275 1.2832 N-acetyltryptophan N-Acetyl-tryptophan 0.7853 1.5008 1.8209 0.1642 0.4450 0.9807 4.5971 1 0.1642 2.3828 0.1642 0.1642 0.1642 0.1642 0.1642 0.1642 0.5212 0.5523 0.7238 0.4049 1.5920 0.1642 0.1642 0.2514 0.1642 1.5846 3.5755 1.3746 0.8375 5.9219 1 1.6943 0.1642 0.1642 0.4117 0.1642 1.1027 0.8190 0.6302 1.3466 0.1642 0.1642 2.2934 1.3636 0.7929 N-acetyltyrosine N-Acetyltyrosine 0.5591 1.0709 0.8021 0.3459 1.8230 0.4303 0.3459 3.3982 0.4707 2.2001 0.3459 0.3459 0.3459 0.3459 0.9291 0.3459 0.3459 0.3459 0.7974 1.1089 0.6007 1.1562 2.3723 0.4207 0.3459 0.5762 1.2783 0.3459 1.1437 2.0961 0.5936 0.8911 0.5436 0.3459 0.3459 0.3459 0.8081 1.1583 0.3626 1.0767 0.3459 1.6052 1.2863 0.3459 1.2463 N-delta-acetylornithine N(5)-Acetyl-ornithine 1.6923 0.2822 0.6278 0.8949 1.0324 0.7275 1.5312 0.2065 1.6490 0.7575 0.1429 1.3335 1.0511 0.1584 0.4099 3.3752 0.4371 1.1836 0.6256 1.6941 2.9622 4.4884 0.6362 7.6285 0.8816 0.4676 0.5863 3.5777 0.5554 1.5297 0.3112 0.9676 0.9413 0.1429 1.1842 0.4975 0.9489 0.7424 1.1606 2.9840 1.6967 1.8110 8.9968 11.5384 3.5691 N-formylmethionine N-Formylmethionine 1 0.8173 0.8509 0.6654 1.2075 1.0484 1.5614 1.2506 1.4257 1.3196 0.4922 0.7606 1.0018 0.7712 0.8393 1.1815 0.8787 0.9573 0.7930 1.1447 1.1035 0.7390 0.9982 0.8670 0.6965 0.9349 0.9920 1.6298 1.2304 1.3684 0.7493 1.0956 0.9702 0.6906 1.2952 1.1741 0.9917 0.9442 0.9475 1.9088 1.2523 1.4719 1.2393 1.2490 1.1371 nicotinamide Niacinamide 0.0132 1.1907 1.1472 1.4465 1.0204 0.9405 1.0065 0.8728 0.0111 1.1504 1.4655 1.0705 1.2020 1.0245 1.1664 0.5458 1 0.8272 1.2894 0.9982 0.0374 1.2918 0.9674 1.1122 1.0217 1.0832 1.1802 0.8043 0.0207 0.8837 1.3027 0.8945 1.0429 1.2182 0.8353 0.9854 1.1046 1.1556 0.9773 0.0266 0.9215 0.7319 0.9580 0.7855 0.9935 N-methyl proline N-Methyl-proline 1.1379 1.0249 1.5673 1.8058 0.1784 3.0124 0.5460 0.6864 0.8448 0.2602 0.1553 0.4009 0.1553 0.6306 1.8321 1.1089 0.4982 2.3481 2.6503 0.4412 0.9083 0.1914 0.6417 0.5756 1.2642 4.2022 0.6572 1.6112 1.5038 0.4474 0.6532 1.0917 0.3214 0.1553 1.7779 2.2588 1.3492 0.5874 0.5614 7.9238 7.0901 1.1270 0.7135 1 2.5824 N-oleoyltaurine N-Oleoyl taurine 0.4549 0.4549 1.0639 0.4549 0.4549 0.4549 0.4549 0.4549 1.9170 7.2420 0.4549 0.4549 0.6073 0.4549 0.7541 1.1108 0.8688 0.4549 0.4549 0.4549 0.4549 0.4549 0.4549 2.0282 0.4549 0.4549 0.4549 0.4549 0.4549 1 0.4549 0.4549 1.4800 0.4549 0.6192 0.4549 1 0.4549 0.4549 0.4549 0.4549 0.8541 0.4549 0.5623 1.0537 nonadecanoate (19:0) Nonadecylic acid 1.3944 0.8499 1.2586 1 0.8315 0.9399 0.9142 0.9624 1.0574 2.3648 1.1054 1.0723 0.8520 1.2475 0.9462 0.9646 1.2427 1.0719 0.7701 0.8184 0.9627 1.0099 1.1402 1.3728 1.1221 0.9566 0.9018 0.8686 0.9352 1.1724 1.0365 1.4639 1.4387 1.0169 0.9424 0.9149 0.9449 1.1209 1.1402 0.8720 0.9744 1.7801 0.9191 0.9831 1.0348 N-palmitoyl glycine N-Palmitoyl glycine 1.5897 0.4103 2.1847 0.4917 0.4774 0.8861 1.4927 0.5099 1.7484 2.5445 0.4690 0.4947 1.9603 1.3837 0.4705 2.6089 1.4011 0.5707 0.8830 0.4678 1 0.9519 0.5548 1.8734 1.0600 1.0464 0.8852 0.9288 0.9863 1.2878 0.4533 1.0561 1.9578 0.2512 1.1665 1.5263 1.2857 0.4094 1.1499 0.8244 0.7896 2.0851 0.9400 1.2377 1.8343 N-palmitoyltaurine N-Palmitoyl taurine 1 0.5965 0.8738 0.5965 0.5965 0.6996 0.5965 0.5965 1 2.2941 0.5965 0.5965 0.5965 0.5965 0.5965 1.3090 0.5965 0.5965 0.5965 0.5965 0.5965 0.5965 0.5965 0.5965 0.5965 0.5965 0.5965 0.5965 0.5965 1.2551 0.5965 0.5965 1.1121 0.5965 0.5965 0.7888 0.5965 0.5965 0.5965 0.5965 0.5965 0.5965 0.5965 0.5965 0.5965 o-cresol sulfate o-Cresol sulfate 0.3878 0.8743 0.1378 0.8479 9.2917 1.2202 0.8583 0.1378 0.9068 0.1378 0.1378 0.6187 0.4040 0.5677 1.9449 1.7422 0.2908 0.3935 1 0.8280 1.0074 1.5857 1.6305 0.5363 0.4549 0.7717 1.1906 1.9464 1.9213 0.5319 2.1630 2.4555 0.2391 0.2511 0.9926 2.2417 4.0950 1.3323 6.1260 4.2067 2.8171 1.2081 0.9550 0.1378 1.6734 octadecanedioate Octadecanedioic acid 0.7902 0.6963 0.8649 0.6254 1.0394 0.9646 1.1697 1.4079 0.9051 1.9518 1.2835 0.8256 0.8881 0.9140 1.2755 1.1355 0.7422 0.9663 1.2409 0.8330 0.6300 1 0.9830 1.3359 1.1972 0.7328 0.7752 1.1793 1.3609 1.1582 1.1233 1.5301 1.2435 0.6888 1.0656 0.8408 1.2133 0.8241 1.6386 0.4438 1.1530 1.3210 1.0170 0.7990 0.7163 octanoylcarnitine CAR 8:0 0.5420 1.8232 9.1619 4.7983 0.4778 4.9902 1.5529 0.7406 0.6870 2.3665 0.8079 0.6182 1.2112 1.5826 0.4468 1.5586 2.5775 0.8520 0.4362 0.3339 0.6540 9.2869 1.6706 0.9721 1.5451 0.7708 1 1.6809 0.5886 4.5752 0.7765 4.9262 2.8314 0.7746 1.0282 0.3567 0.2098 0.6778 0.3858 1.3751 2.3030 3.5219 0.8439 0.3965 1.0279 oleate (18:1n9) Oleic acid 1.0779 0.7028 1.8065 1.3322 0.5774 1.2096 1.1688 0.5871 0.6702 5.4500 1.5776 1.1274 1.4912 2.4023 0.7832 1.0537 1.3889 1.1325 0.6571 0.4061 0.9079 1 0.9563 2.4397 1.5631 0.2650 0.9870 1.4511 0.2539 1.7681 0.6311 2.8227 3.5484 0.8068 0.6821 1.0437 0.8785 0.9001 0.9076 0.6961 1.2397 6.1247 0.7350 0.6043 0.6458 oleic ethanolamide Oleoyl-EA 1.3307 0.1191 1.5171 0.9364 0.6623 0.6944 2.0239 0.6436 2.7377 2.6938 0.6740 0.4675 1.4793 1.3832 0.7532 1.7369 1.6417 0.2910 0.6544 0.7387 0.1232 0.9555 0.9322 1.7601 0.6050 1 0.7163 1.3268 1.6564 1.2112 0.6123 1.1509 1.2522 0.8560 1.2878 1.1178 0.6575 0.3331 1.2701 1.0678 1.2972 2.7579 0.6636 0.7544 1.1992 oleoylcarnitine CAR 18:1 0.8121 0.8499 1.9783 3.0705 0.9058 1.1304 1.1188 1.1294 1.0295 1.6037 0.4353 0.7350 0.8272 0.8965 0.7139 0.4035 1.8546 1.2535 0.6220 0.8426 1.6757 0.9642 1.3779 2.0556 0.7344 1.1987 1.4729 1.8661 1.1000 1 0.6652 1.3339 1.7472 0.7588 0.7032 0.7136 0.8452 0.6703 0.9661 1.6635 1.0531 0.9705 2.6757 0.5533 1.3879 O-methylcatechol sulfate 0.7636 0.9226 0.6216 3.6344 0.5539 1.3271 0.1635 0.4317 0.9424 0.0623 0.0623 1.5080 0.4935 0.7058 0.2192 0.8690 0.9462 0.1282 3.8004 1.0158 1.1393 2.0655 0.7614 1.0576 0.8383 0.6771 0.9842 1.6649 2.3739 1.6317 0.9485 5.3483 1.1784 0.4022 5.4523 2.9399 0.5122 1.7291 1.0660 1.5890 3.7852 0.8672 1.4952 1.2720 4.1231 ornithine Ornithine 0.6715 2.1713 1.1051 0.8524 0.7705 1.3624 1.1053 0.9904 0.4944 0.8844 1.2421 1.1291 0.9031 1.4120 1.1211 2.2130 1.1780 1.1191 0.8127 0.9479 1.1867 1 0.9291 0.9612 1.0824 1.4449 0.9090 0.9198 0.6803 0.9596 1.0279 1.1519 0.9598 0.9772 0.8908 1.0473 0.8369 1.7630 0.7836 0.4083 1.1126 0.9198 1.4638 1.0096 1.1459 O-sulfo-L-tyrosine Sulfotyrosine 0.7532 0.6843 1.1192 0.7001 1.1573 1.1504 0.3580 1.3901 2.2419 0.8855 0.0890 0.9925 0.4866 0.1154 0.9517 0.1642 0.9125 1.0075 0.7403 1.1877 1.2775 0.7449 1.7704 0.8699 0.5427 1 1.0459 1.3550 1.1931 1.5019 0.5819 1.2294 1.9439 0.9784 0.9414 0.6281 1.1313 0.9613 1.0793 1.2534 0.7643 3.1949 1.1743 1.0260 1.1606 p-acetamidophenylglucuronide p-Acetamidophenylglucuronide 0.0202 0.0202 0.0202 0.0202 0.0202 0.0202 0.0202 0.0202 0.0202 0.0202 1 0.0202 0.0298 0.0202 0.0202 0.0202 0.0202 0.0202 0.0202 18.8399 0.0202 0.0202 1.9702 0.0202 0.0202 0.0202 0.0202 0.0202 0.0202 0.0202 0.0202 0.0291 0.0202 0.0202 0.0202 0.0202 0.0202 0.0202 0.0202 9.5304 0.0202 0.0202 0.0202 0.0202 0.0202 palmitate (16:0) Palmitic acid 1.4093 0.6115 1.4153 0.8997 0.6646 1.1056 1.1957 0.7044 0.8961 2.8251 1.1689 1.4865 1.4012 1.9037 0.6618 1.0527 1.4013 0.9979 0.5901 0.6145 0.9912 1 0.9495 1.7760 0.8853 0.5849 1.1724 1.1473 0.6692 1.3157 0.5267 1.8586 2.6103 0.9797 0.7520 1.0150 0.6178 1.0021 1.2173 0.7960 1.0890 3.8683 0.8587 0.8173 0.9553 palmitate_ methyl ester 0.5296 0.4598 0.4598 0.5749 0.4598 0.7554 1.2641 1.3801 21.7190 1.0630 1.5212 0.9116 0.7633 0.6437 9.1606 0.8236 8.4873 0.9946 0.5467 1 0.4598 18.5166 2.6950 0.5925 0.4598 0.8136 0.7202 1.1678 8.4094 20.2502 0.4598 0.8996 0.5449 0.4598 1.1486 0.6366 11.8013 5.7740 1.2823 0.5874 0.7012 1.0054 28.9119 0.7826 12.4467 palmitoleate (16:1n7) Palmitoleic acid 1.0948 0.7627 2.7277 1.6061 0.8839 1.0301 2.7701 0.4952 1.2479 11.3536 1.1360 1.7519 2.1515 3.4485 0.4427 0.4087 1.5781 0.6913 0.4734 0.2230 0.8431 1 0.5911 5.4912 1.6695 0.2994 2.1277 2.4879 0.2804 3.9478 0.5173 5.1741 4.7192 0.4631 0.5089 1.4842 0.3022 1.1613 0.4739 0.9699 0.5277 8.3023 0.5574 0.6477 0.4432 palmitoylcarnitine CAR 16:0 0.6907 0.7484 1.7911 2.3523 0.8377 0.9438 0.8092 1.0867 0.9287 1.1413 0.7152 0.9235 1.0465 0.6943 0.7686 0.6256 2.1793 1.2820 0.7176 0.8756 1.7771 0.8118 1.4993 1.8277 0.7360 1.3358 1.4698 1.5001 1 1.0813 0.7009 1.0829 1.7679 0.8414 0.8002 0.8967 1.0492 0.8574 1.1099 1.2443 0.9535 1.2541 3.3024 0.6501 1.3544 palmitoyl ethanolamide Palmitoyl-EA 1.2144 0.7980 1.4000 0.8432 0.9452 0.8445 1.2355 0.7881 1.3840 1.0339 0.8513 0.9661 1.1201 1.0768 0.7694 1.3756 1.5857 0.7630 0.7550 0.9796 0.7916 0.8650 1.2400 0.8882 0.7811 1.0761 1 0.8732 1.1360 1.2482 0.6104 0.8070 1.3259 0.9650 1.3593 1.3273 0.7847 0.9082 0.8717 1.0509 1.1050 1.9163 1.2421 1.1173 1.1407 palmitoyl sphingomyelin SM 18:1;O2/16:0 1.1882 0.8645 0.9665 0.6660 1.4629 1.0278 1.4293 1.1926 0.9410 1.0102 0.5829 1.4660 1.1136 0.9538 0.7486 2.0852 0.9583 0.7711 0.5263 1.0236 0.8053 1 0.9898 0.7926 0.6327 0.5925 0.3505 1.1101 0.9734 1.7331 1.2186 1.3109 1.0541 0.8138 1.3573 1.0784 0.6913 0.9834 1.0350 1.1188 1.0609 1.6096 0.9251 1.0249 0.9606 p-aminobenzoate (PABA) p-Aminobenzoic acid 0.0200 0.9702 1.0709 1.6813 1 0.7234 1.0344 0.9111 0.0200 1.4214 1.4615 1.2698 0.8784 1.0854 1.2158 0.3973 0.9999 0.8988 1.0601 1.0068 0.0013 1.3535 1.1277 1.2273 1.2167 1.2013 1.0214 0.6855 0.0300 0.8314 1.3167 0.7724 1.2362 1.4271 0.7714 1.0025 1.0149 0.8571 0.8120 0.0500 0.6690 0.7747 0.7035 0.4922 1 pantothenate Pantothenic acid 0.0702 1.0301 1.0757 1.1517 0.8885 0.9668 0.9713 0.8888 0.0637 1.1653 1.1738 0.8380 1.0899 0.9761 1.1990 0.5618 1 0.7888 1.1399 1.0929 0.0719 1.0788 0.9824 1.1283 0.9061 1.0861 1.1680 1.0142 0.0822 0.7889 1.1838 0.9774 0.9988 1.0012 0.9573 0.8433 1.1154 1.1062 1.0113 0.1285 1.1786 0.9264 1.0503 0.6840 1.0015 paraxanthine Paraxanthine 0.2970 0.1732 0.0446 0.0304 1.3164 8.8759 4.2068 0.7935 2.4834 6.4273 0.0304 0.6400 0.9952 0.0304 0.6653 0.0304 2.4916 0.9335 4.7904 7.3195 3.8346 2.5720 0.9198 0.6258 0.4994 0.0631 0.6836 1.3672 5.5446 5.5053 0.1404 0.0304 1.5880 3.3717 0.0874 0.4067 0.1400 0.5806 0.4839 2.7497 1.0048 0.0304 19.0324 9.7963 2.0830 p-cresol sulfate p-Cresol sulfate 0.5991 0.9832 1 2.4866 0.7161 1.5039 0.3382 1.0939 1.5636 0.3103 0.0034 1.5451 0.8093 0.4903 0.6416 1.9981 1.3838 0.9845 0.5148 0.6150 1.0601 2.1281 1.1721 2.5481 1.5606 0.5967 0.6893 2.2705 1.8884 0.9973 0.8078 1.1629 0.7983 0.5664 3.1218 0.5142 0.9638 2.2575 0.9702 2.9371 1.0155 1.3278 0.7779 2.4648 1.7249 penicillin G Penicillin G 0.2898 1.4933 1.0080 1.1308 0.8434 0.8446 1.0277 0.3558 0.2898 1.1982 1.1221 1.0340 1.2127 1.0328 1.0438 0.6168 0.9803 0.9095 0.4580 1.0889 0.2898 1.4337 0.9723 1.0562 1.0356 0.9920 1.1471 0.3465 0.2898 0.8683 1.1977 0.8125 0.9633 1.1699 0.9341 1.1014 1.0398 1.2436 0.9482 0.2898 0.4183 0.2946 0.8276 0.2898 0.3236 pentadecanoate (15:0) Pentadecylic acid 1.4279 0.8004 1.4346 1.0612 1.0443 0.9850 0.8583 0.8263 1.0150 1.5398 1.0261 1.5438 1.1049 1.3759 0.7933 1 1.1033 0.8984 0.9240 0.8234 0.9141 0.9042 1.0185 1.8720 1.0430 0.7970 0.8804 1.2929 0.8503 1.2875 0.8009 1.4680 2.0540 0.9595 0.9702 0.9324 0.7089 1.1334 1.1000 0.9606 1.0163 3.2567 0.9267 0.8954 0.9280 phenol red Phenolsulfonphthalein 0.5471 1.1265 1.0382 1.1429 0.7783 1.0045 0.8777 0.9233 0.5471 0.9980 1.2834 1.0447 1.0037 0.9911 1.0805 0.5471 1.0008 0.7745 1.0848 1.0819 0.5471 1.1807 0.9599 1.0975 1.0514 0.9992 0.9793 0.8355 0.5471 0.6506 1.1693 0.8275 1.0335 1.0986 0.7822 1.0020 1.0420 1.0343 0.9790 0.5471 0.8163 0.7416 0.9142 0.7409 0.9371 phenol sulfate Phenyl hydrogen sulfate 0.8407 0.6561 0.9196 0.7515 2.4824 1.4109 1.1053 1.0660 0.7148 0.5866 0.1626 1.0703 0.8491 0.4597 1.1225 0.4943 0.9548 0.9734 1.0049 1.8525 1.8317 1 0.6549 1.7264 0.7805 1.1440 1.2708 1.6096 2.3059 0.7503 1.1997 3.0902 0.8967 0.2040 0.7364 0.6894 0.7036 1.2233 0.6791 1.5994 1.2111 1.2401 1.5702 2.8474 0.9951 phenylacetylglutamine alpha-N-Phenylacetylglutamine 0.3267 1.0554 1.1793 1.8776 1.1112 1.0165 0.5426 1.2257 2.1064 0.3603 0.0220 1.0647 0.8718 0.6203 0.8488 2.3452 0.5944 0.8544 0.4296 1 1.5486 2.1124 0.9208 3.2905 0.9210 0.5372 0.2708 3.3847 1.5942 0.3524 0.9439 0.8601 0.4879 0.4591 2.5312 0.4338 1.7283 2.0986 1.1727 4.5272 0.4155 1.7836 0.9835 2.7491 1.2426 phenylacetylglycine Phenylacetylglycine 0.0879 1.0800 1.0330 1.3233 0.9670 0.9371 1.0002 2.0242 0.0879 1.0458 1.4797 1.0433 1.0703 0.9638 0.9998 0.4601 1.0677 0.8182 2.7099 0.0879 0.0879 1.2303 0.9390 0.8902 0.9179 0.9413 1.1799 1.9159 0.0879 0.8922 1.2037 0.8159 0.8763 1.0725 0.8537 0.9620 0.8571 0.9676 0.7984 0.0879 2.1108 1.7918 0.7083 1.8777 2.5034 phenylalanine Phenylalanine 0.4908 1.0234 1.1107 1.2151 0.8554 1.0562 0.9435 1.1775 0.7065 1.0487 1.1602 1.0369 1.0089 0.9768 0.9941 0.7781 0.9776 0.9684 0.9168 1 0.5339 1.1008 1.1514 1.0059 1.0268 1.1794 1.1695 0.9774 0.5080 1.1413 1.0909 0.9244 1.0915 1.1876 0.9567 0.9102 1.0102 0.8692 0.9255 0.7572 0.9027 1.1335 0.9930 0.9822 1.1081 phenylalanylarginine Phe-Arg 1.4285 0.1253 0.3345 0.1646 1.6216 0.1253 0.1253 0.1253 0.2820 8.3451 0.1253 2.4518 0.1253 0.1253 0.4383 0.1253 0.2165 0.5087 0.4972 0.4515 4.7090 0.3326 0.9500 8.8385 0.1253 0.5096 0.5715 0.1253 2.3551 3.0281 4.7467 0.1253 22.6156 1.2314 3.8802 0.1253 0.1451 1 0.1253 0.1253 0.1253 14.6223 0.1253 0.1253 1.5650 phenylalanylleucine Phe-Leu 0.4948 0.7925 0.4948 0.4948 0.6720 1.3487 0.9466 1.5771 0.6734 0.4948 0.4948 0.4948 0.4948 0.4948 0.4948 1.1464 0.4948 0.5699 2.1907 0.4948 0.4948 0.4948 0.4948 1.2493 0.5652 0.4948 0.8103 1.8903 0.8536 2.2953 0.6493 1.6277 1.5205 0.7418 1.3625 0.4948 0.4948 0.4948 1.5603 0.4948 0.4948 0.8271 1.3829 1.0534 0.5590 phenylalanylphenylalanine Phe-Phe 0.8179 0.3004 0.9433 0.7103 2.1999 1.0206 5.1456 1.0268 1.0228 0.1954 0.1954 0.5741 0.9794 0.3943 0.4493 3.2625 0.4618 0.8619 1.2438 0.1954 0.1954 1.0119 0.1954 8.4821 4.3608 0.1954 0.9881 1.1867 1.0434 2.3681 0.4586 1.0413 17.6803 0.9381 1.2148 1.0707 0.5382 0.7216 0.5618 0.7195 1.0309 1.1269 1.0236 0.4823 0.5721 phenylalanyltryptophan Phe-Trp 0.7223 0.8465 0.9176 0.7158 1.0128 1.7253 1.8754 0.7071 0.8845 0.8497 0.0840 2.1316 0.7246 1.3648 1.1193 1.2422 0.6870 0.7271 0.5624 1.2586 1.1320 0.7630 0.7120 0.6844 0.4953 0.6506 1.0209 1.7954 1.4197 2.4080 1 1.2822 1.5410 0.8518 0.7375 0.9747 1.1760 1.2415 1.0271 0.9203 0.9294 3.2535 1.1495 1.0253 1.3107 phenylcarnitine* 0.2153 0.6720 0.2203 3.0184 0.2153 0.2153 0.2153 0.2153 0.2153 0.6804 0.2153 0.2153 0.2153 0.2153 0.2153 0.2153 0.2153 0.5995 4.2407 0.2153 0.6445 0.2153 0.2153 0.2153 0.3954 0.2153 0.2153 0.2153 1 0.2153 0.2153 2.5789 0.2153 0.2153 1.9391 2.5056 0.2153 0.6416 0.2153 2.0067 0.2153 1.3196 0.2153 3.4570 0.2153 phenyllactate (PLA) Phenyllactic acid 1.2398 0.7715 0.7350 0.3719 0.9310 1.3922 2.4483 1.1010 1.8449 1.3027 1.5177 0.5765 1.0093 0.8467 0.5952 1.0207 1 1.0618 0.7087 0.9528 1.0859 0.5028 1.2831 0.4449 0.7402 0.8178 2.1597 2.2999 1.3315 3.6748 0.6151 0.8692 0.5495 1.0171 1.0238 0.6488 0.8858 0.6065 1.0281 2.3961 2.7839 0.9907 0.9896 0.7945 1.2335 phenylpyruvate Phenylpyruvic acid 1.2901 1.0810 0.7239 0.7290 1.2006 0.8956 0.7185 1.3427 1.5731 0.7381 0.2993 0.6810 0.9716 0.6145 1.0769 1.4423 0.8576 1.0521 0.6729 0.9319 0.8587 1 0.7108 0.7088 0.6916 1.0133 0.8357 1.2166 1.2607 1.7109 1.4233 0.7731 1.0022 0.7055 1.9360 0.8316 1.3212 0.9789 1.4736 1.3788 1.5183 1.0005 0.9995 1.1739 1.2631 phosphate Phosphoric acid 1.6603 1.3094 1 1.3232 0.7786 0.9779 0.9997 0.8966 1.2248 1.2078 1.3754 1.0765 1.1069 0.9888 1.0697 0.3403 0.8483 0.9345 1.1431 0.7829 1.8372 1.0751 1.0003 1.1162 1.1384 1.0012 0.9368 0.7726 1.0501 0.6222 1.2160 0.7059 0.9974 1.2148 0.6551 1.0288 0.9312 1.0251 0.9834 1.3040 0.8965 0.7403 0.9001 0.7925 0.9972 pipecolate Pipecolic acid 3.1727 0.7454 1.2342 0.3219 1.3251 1.7844 8.2360 1.3731 7.5464 4.4153 0.0424 0.9136 1.1912 0.3461 0.1638 0.5760 2.1799 0.8595 0.4161 0.5635 0.6426 0.9514 1.6466 1.9263 0.0952 1.3801 4.4029 2.4325 1.3201 4.8306 0.1223 0.8856 0.0911 0.5533 1 0.5209 0.2491 0.2928 1.0864 0.5955 2.8641 0.2457 1.4719 4.7358 4.0244 piperine Piperine 0.2707 0.2707 0.2707 0.2707 0.2707 0.2707 0.2707 0.2707 0.2707 0.2707 0.2707 0.2707 0.2707 0.2707 0.2707 0.2707 0.2707 0.2707 0.2707 0.2707 1.4284 0.2707 0.2707 0.2707 0.2707 0.2707 0.2707 0.2707 0.5716 0.2707 0.2707 0.2707 0.2707 1 0.2707 0.2707 0.2707 0.2707 0.2707 0.2707 0.2707 0.2707 0.2707 0.2707 1.2444 pregnanediol-3-glucuronide Pregnanediol-3-glucuronide 14.6525 0.7832 1 5.6879 0.1552 1.9329 0.1552 2.2289 1.4542 0.3762 0.1552 1.4335 6.7335 0.5942 1.0849 1.8477 1.0355 1.1714 0.1552 0.4615 0.6393 0.7672 0.9681 1.0093 0.1552 1.0531 0.4226 0.8764 3.4694 0.8959 1.9076 0.4760 0.3131 0.2130 0.3305 0.2944 27.8547 2.9812 11.6655 2.6761 0.2512 0.5198 0.1552 0.9907 0.1552 pregnen-diol disulfate* 1.7277 0.4510 0.2986 1.7582 1.2821 1.9034 2.8936 1.1772 6.4563 2.9198 0.1920 1.8104 0.9713 0.7507 2.0133 0.9302 1.1839 0.9651 0.6532 0.4538 1 1.5883 1.4181 0.4975 0.3212 1.9563 0.7256 0.2371 0.8793 1.1269 1.1764 0.7790 0.2276 1.2327 0.5019 0.7612 3.9720 1.7147 1.0287 0.5978 4.2393 0.2368 1.0847 0.5000 0.6886 pregnenolone sulfate Pregnenolone sulfate 1.7209 1.4669 0.6504 1.6368 0.5550 2.5049 0.9694 1.3997 3.8116 1.6857 0.3377 4.0975 0.8699 0.2166 2.1023 1.5276 1.4996 2.4558 0.7652 0.1926 1.6003 0.5005 0.5051 0.4064 0.0981 1.1550 1.4150 0.0981 4.3919 0.5037 1 0.3672 0.0981 0.5996 0.2805 0.6025 5.7456 3.1049 2.3780 0.7909 1.2311 0.0981 1 0.7441 0.5918 pregn steroid monosulfate* Pregnenolone sulfate 2.1356 0.9117 0.8486 1.5897 0.8071 2.0062 1.5281 0.9943 4.2968 1.4873 0.3790 2.9154 0.7946 0.7390 2.4286 1.1315 1.6459 2.2131 0.6094 0.9808 1.2340 0.6775 1.0017 0.8169 0.6609 1.5955 0.5479 0.4569 2.0363 1 1.5719 0.4383 0.2666 0.7524 0.6578 0.9609 3.1826 3.6137 1.6152 1.4517 2.0091 0.1821 0.9983 0.6470 1.3448 pro-hydroxy-pro Pro-hydroxyPro 0.8956 4.4218 0.4421 0.9267 0.9176 0.4421 1.1137 2.3334 2.9008 0.4421 1.6468 0.7081 0.7920 0.9982 0.8551 3.9654 0.9669 3.3235 4.8048 0.5376 1.2777 0.4649 2.7788 0.6524 0.5450 1.2546 1.0014 1.0010 0.9453 2.3227 0.9986 1.0807 0.7213 4.3066 1.3838 0.7801 0.9704 0.7487 1.3705 1.0795 2.9033 1 1.5160 0.5722 0.6314 proline Proline 0.4130 1.0474 1.0713 1.0810 0.9532 1.3829 1.1312 1.2163 0.8402 1.0126 0.9883 1.0649 0.9093 0.9511 1.0858 0.9528 1.0533 0.8066 1.0030 0.9107 0.6280 1 1.1213 0.9219 0.9087 1.4479 1.0433 0.9523 0.6452 1.0996 1.0510 1.0153 0.9295 1.0972 0.8687 0.9258 0.9482 0.9457 0.9994 0.5360 1.0918 0.9956 1.0657 1.0006 1.0969 propionylcarnitine CAR 3:0 0.8606 0.9644 1.7784 1.1378 0.5350 0.3168 0.5066 1.2325 0.8980 0.4237 0.2211 1.5525 0.6068 0.7229 0.5576 1.1943 0.9061 0.6015 1.1261 0.6306 1.9201 0.7919 2.0559 0.9008 0.6499 1.0725 0.5019 1.5307 1.6452 1.1564 1 0.9358 1.1332 0.8314 1.2753 0.3642 1.0356 1.6308 1.2456 1.7452 0.9104 2.1426 1.3662 1.6330 1.8609 pseudouridine Pseudouridine 0.7890 0.5703 0.9456 0.7978 1.1309 0.8781 0.9556 0.9853 2.0601 0.3043 0.5198 0.8933 1.0147 0.8060 0.6546 1.0713 0.9844 1.2945 0.8614 0.6692 1.7426 0.9686 0.9037 1.1134 0.9514 1 1.1236 1.6896 1.8432 1.2652 0.5073 1.0306 1.1159 0.5768 1.2042 1.0770 0.9487 0.4094 1.0250 2.8774 1.1605 1.7475 1.6023 1.3975 1.3805 pyridoxate 4-Pyridoxic acid 0.9377 0.6970 0.9767 1.3806 0.5927 0.6253 0.6628 0.6560 0.6176 0.3499 0.4540 1.4228 0.9311 1.3641 0.8326 2.2976 0.5759 0.9459 1.1724 2.2695 1.5271 1 1.1877 1.3149 0.6265 0.4879 0.6690 1.5350 1.3911 0.8441 1.2660 1.4350 0.6986 0.3883 1.9612 4.4359 1.4431 1.0541 0.8788 74.5746 1.3222 6.2057 0.6810 34.1971 73.3696 pyridoxine (Vitamin B6) Pyridoxine 0.0157 1.1096 0.9549 1.4267 0.9196 0.8965 0.9137 0.8556 0.0157 1.1483 1.6701 0.8962 1.2955 1.0918 1.1279 0.5375 1.0971 0.9087 1.4426 0.9833 0.0157 1.2569 1 1.1566 1.0900 1.3045 1.1985 0.7795 0.0157 0.8506 1.0167 0.7986 1.0201 1.1601 0.8283 0.9631 0.9626 1.1386 1.1935 0.0157 0.8908 0.6709 1.0359 0.5489 0.9218 pyroglutamine* Pyroglutamine 0.3288 0.4590 1.0624 1.0494 2.2130 2.3084 1.3292 0.4066 1.3444 1.3766 0.1143 0.5787 0.9767 0.3302 0.3642 0.5827 1.0384 1.4670 0.8390 1 1.2032 0.9394 1.2737 0.9880 1.1056 1.1225 0.7647 1.5190 0.8228 1.4884 0.2734 1.5483 0.5376 0.6489 0.7061 0.6394 0.3440 1.0120 0.4724 1.3449 1.5415 0.6738 2.9905 1.0969 1.2798 pyroglutamylglutamine 1.1754 0.9057 1 0.5138 1.2266 2.3197 2.1981 1.1499 1.3502 0.4644 0.4322 0.8455 0.7861 1.0480 1.0134 1.7792 0.6653 1.1701 0.5070 0.6640 1.3262 0.7658 0.5793 0.5545 0.3417 0.9462 1.1528 1.4229 0.7148 2.7709 0.5505 1.0687 0.9151 1.8864 1.8043 1.3258 1.0153 1.2845 1.6655 0.9695 0.6640 1.6526 0.9866 0.6953 0.9294 pyroglutamylproline* 0.4995 0.4995 0.4995 0.9381 1.0619 1.8413 0.4995 0.6447 1 0.4995 0.4995 0.4995 0.4995 0.4995 0.4995 0.4995 0.7355 0.4995 0.4995 0.4995 4.0802 0.4995 0.4995 0.4995 0.4995 1.5105 0.4995 4.7373 0.6041 0.4995 0.4995 0.4995 0.4995 0.4995 0.4995 0.4995 0.4995 0.4995 1.0767 3.3183 0.9360 0.8671 0.4995 0.4995 0.4995 pyruvate Pyruvic acid 1.5254 0.5563 0.7748 0.6176 1.3683 1.0323 1.0547 1.5139 1.3300 0.9677 0.7335 1.3781 0.5790 0.4258 1.0378 1.4078 1.3121 1.4199 0.5804 1.4988 0.5569 1 0.8455 0.7072 0.4977 0.7892 0.5445 1.5889 1.0028 0.8544 0.9749 1.0878 0.8267 0.9327 1.4725 1.2083 1.2160 0.9643 1.3061 1.4129 1.8646 0.8452 1.1457 0.6192 0.8915 quinate Quinic acid 0.3740 0.7112 0.3740 2.2164 0.3740 0.3740 0.3740 0.3740 1.1363 0.6954 0.3740 0.3740 0.3740 0.3740 0.3740 0.3740 0.3740 0.3816 0.3740 0.3740 0.3740 0.3740 0.3740 0.3740 0.3740 0.3740 0.3740 0.3740 1.4508 0.3740 1 0.9591 0.3740 0.3740 0.3740 2.4008 1.7277 0.3740 0.3740 0.3788 4.1965 0.3740 1.2171 1 0.5613 quinine Quinine 0.0152 0.0152 0.0152 0.0152 0.0152 0.0152 0.0152 0.0152 0.0152 0.0152 1.4324 0.0152 0.0152 0.0152 0.0152 0.0152 0.0152 0.0152 0.0152 0.0152 0.0152 0.0152 0.0152 0.0152 0.0152 0.0152 0.0152 0.0152 0.0152 0.0474 1.5746 0.0152 0.0152 0.0152 0.5676 0.0152 0.0152 0.0152 0.0152 1.9848 0.0152 0.0152 0.0152 0.0152 0.0152 riboflavin (Vitamin B2) Riboflavin 0.0089 1.0802 0.8173 1.6426 0.5831 1.0260 1.0165 0.9482 0.0155 1.0423 1.4065 1.1324 1.0218 0.9711 0.8143 0.5561 1.2165 0.7736 0.8272 1 0.0089 1.0745 0.8953 1.1092 1.1936 1.2481 1.0328 0.8756 0.0089 0.9217 1.2340 0.3625 1.1152 1.2500 0.4898 1 1.0248 1.1198 0.9797 0.0089 0.8242 0.8650 0.9661 0.7670 1.0872 ribose Ribose 0.3273 1.7700 1.0189 1.8278 0.9811 0.8567 1.0479 1.2682 0.9629 0.8725 2.3966 0.9338 0.9675 1.0898 1.0938 1.9656 0.9808 1.1115 0.6781 0.4336 0.5088 1.5576 0.9083 1.0113 1.0138 1.3948 0.9006 0.8502 0.9437 1.7759 0.8219 1.5365 0.9534 1.2931 0.3273 1.6219 0.9914 1.2912 1.0086 0.4926 0.4393 0.7147 1.4141 0.8295 1.0370 ribulose L-Ribulose 0.2193 1.5030 1 0.2193 0.9242 1.0139 0.9588 0.7318 0.2193 1.3518 0.7679 1.9743 0.9861 0.9652 1.5884 0.2193 0.2193 1.1421 0.7529 0.5642 0.2193 4.1813 1.7972 2.1142 0.7868 0.7059 1.4678 0.8649 0.2193 1.5879 1.3035 1.7100 0.9542 1.0360 0.2193 1.0301 2.2476 1.1968 0.4923 0.2193 0.9460 0.8374 2.3120 0.7810 0.9595 saccharin Saccharin 1.0881 0.0442 0.0442 0.0442 0.4303 1.2854 0.0442 0.0442 0.0442 0.0442 0.0442 0.0442 0.1686 0.3740 0.0442 0.0442 0.0442 0.0442 2.3582 3.7246 0.1124 0.0442 0.0442 3.0335 0.0442 7.8553 0.0442 0.1148 1 0.0442 0.0442 0.0442 0.0442 2.2215 0.2316 0.0442 0.9844 0.3100 1.0719 0.6574 0.0442 1.0156 0.0442 1.0777 0.0442 S-adenosylhomocysteine (SAH) S-Adenosylhomocysteine 0.7928 0.2128 1.5306 0.8263 0.9027 0.6804 0.2128 1.4217 1.8637 0.2128 0.2128 0.2128 0.2128 0.2128 0.5576 0.2128 0.5230 1.0832 0.2128 0.2128 1.5055 0.3603 1.2346 1.0968 0.2128 1.4627 0.7251 0.7843 1.3966 1.0973 0.2711 1.2294 1.6964 0.8155 1.7880 0.2128 0.8903 0.2128 1.1368 1.2275 0.2128 1.9485 0.7058 0.3850 0.9168 salicylate Salicylic acid 2.1651 1.3606 0.5248 4.4073 0.6845 3.9157 3.6048 0.0913 0.5825 0.1845 0.5493 1.9094 2.5789 0.8320 0.1627 0.1602 0.4260 0.1771 1.4218 0.9776 0.9621 1.6186 1.1479 1.2083 0.8525 5.4383 0.1853 9.6097 9.1055 1.0224 0.0913 1.6028 0.5581 0.2609 1.4441 0.6566 1.0942 0.6455 0.4376 1.1710 3.2442 3.0386 0.5462 0.9058 2.7012 salicyluric glucuronide* Salicyluric glucuronide 0.1934 1.2034 0.1934 1 0.1934 0.1934 0.1934 0.1934 0.1934 0.1934 0.1934 0.1934 0.1934 0.1934 0.1934 0.1934 0.1934 0.1934 0.1934 0.1934 0.1934 0.1934 0.1934 0.1934 0.1934 0.1934 0.1934 0.4231 1.0037 0.1934 0.1934 0.5293 0.1934 0.1934 0.1934 0.1934 0.1934 1 0.1934 0.1934 0.1934 2.3907 0.1934 0.1934 0.1934 serine Serine 0.1573 0.9683 1.0773 1.1413 1 1.1161 0.9114 1.0702 0.2898 1.0770 1.2223 0.9838 1.0526 1.0930 1.0688 0.7950 0.9862 0.8968 1.1303 1.0189 0.1662 1.0875 1.0014 1.0088 1.0857 1.1056 1.0876 0.9986 0.2343 0.9250 1.1387 0.9395 0.9653 1.1305 0.9407 0.9826 0.9704 1.1316 1.0190 0.1692 0.9863 0.8342 0.9820 0.8365 1.0207 S-methylcysteine Methylcysteine 2.7714 0.8086 1.0134 0.6851 0.7651 1.9735 1.8034 0.9959 4.4926 1.6405 0.0919 1.0011 1.9392 0.2065 0.3660 0.5172 1.5567 0.7402 0.3604 1 0.8064 0.4774 1.0242 1.9598 0.3328 1.4507 2.9612 1.9757 1.0615 2.7051 0.1609 0.9747 0.1745 0.5541 1.6100 0.7289 0.1694 0.3594 0.9989 1.2056 1.2330 0.3990 1.9154 3.6466 4.4535 sorbitol Sorbitol 0.4721 0.4721 0.4721 0.4721 6.2212 0.9625 21.7691 1.4865 1.0427 49.1590 0.4721 0.8433 0.8150 1.5383 0.8620 1 0.4721 1.0299 0.6575 1.1730 0.7055 0.4721 0.6414 1 1.7349 0.4721 0.4721 1 0.4803 1.2578 0.7053 0.4721 1.4977 0.7900 0.4721 1.3266 0.9901 0.5914 0.9718 0.8158 2.1811 1.1164 1.2046 0.7173 1.5158 sphinganine Sphinganine 1.6506 1.2829 0.9098 1.3326 1.3466 0.5064 0.5000 1.9701 1.0355 0.2322 2.7303 0.5849 1.2391 0.2322 0.7518 0.6575 1.5938 1.8696 0.6837 0.4071 0.2322 2.2005 1.3767 2.2228 0.3789 0.9125 0.8329 1.3529 1.7472 0.7062 0.6186 1.0875 1.5946 0.6064 0.4925 1.2906 0.8601 0.5521 1.4036 1.0288 0.7755 0.8789 1.5729 0.2322 0.9712 sphingosine Sphingosine 1.2833 1.3803 2.0512 2.0846 0.5406 1.3563 0.5933 2.1655 1.3370 0.1229 1.1879 0.7377 1.0875 0.7094 0.8376 0.9090 1.2077 1.4565 0.5672 0.7557 1.7207 1.5261 2.3873 1.8186 0.2192 0.7233 1 0.9801 0.9163 0.3344 0.6516 0.5968 1.0199 1.2790 1.0235 1.8345 0.5550 0.7259 1.4595 0.9584 0.9200 0.7408 2.0789 0.4927 1.4397 sphingosine 1-phosphate Sphingosine 1-phosphate 0.9623 0.9564 2.7086 1.4017 0.9375 1.0023 0.8612 1.2404 1.1650 0.5013 0.1987 0.6688 1.1648 0.6169 1.0006 0.4943 1.4924 1.1629 0.9151 1.3988 1.2759 0.9574 1.4153 1.6165 0.4967 0.8606 2.5921 1.0637 1.5407 0.7459 0.6535 2.0228 1.0969 0.9190 1 0.6713 1.0773 0.6580 1.0692 0.8493 0.9994 0.5537 2.2159 0.7944 1.0775 stachydrine Stachydrine 0.5681 0.2450 1.2191 1.0210 0.9158 1.0524 0.8006 0.6164 0.9476 0.8351 0.1609 0.1609 0.3111 0.6824 3.2666 0.9550 0.2770 0.2676 4.3637 0.5987 3.7751 1.4578 2.3599 0.6616 1.2985 3.3531 0.5895 3.4259 9.1868 3.3081 0.9790 0.4440 0.6555 0.3983 2.4470 2.0773 0.3840 4.9765 1.6238 9.8785 2.4639 4.7408 6.9858 0.3388 2.9673 stearate (18:0) Stearic acid 1.4601 0.7592 1.2521 1.0133 0.7926 1.1306 1.1100 0.9082 1.0452 4.0199 1.1181 1.3179 0.9647 1.2548 0.7777 0.9703 1.2944 0.8877 0.6418 0.6976 0.8610 1 1.1116 1.4168 0.8461 0.9461 1.1063 0.8629 0.7986 1.1680 0.7139 1.1575 1.9609 1.0102 0.8481 0.8627 0.8201 1.0177 1.0648 0.7753 0.9898 2.7941 0.7588 0.8776 1.1601 stearidonate (18:4n3) Stearidonic acid 1.8152 1.5863 3.9247 0.6517 1.0274 0.2169 2.6206 0.3785 0.4779 1.5067 0.3171 2.8941 1.2845 1.4282 0.2834 0.3830 1.1396 0.1519 0.1893 0.3320 0.9328 1 0.1261 3.1169 1.1875 0.4228 3.5298 0.4196 0.3284 3.8558 2.6548 3.6584 2.0339 0.5790 0.8886 1.1770 0.8780 1.7215 0.3655 0.3882 0.5536 2.0817 1.1220 1.1510 0.7643 stearoylcarnitine CAR 18:0 0.6627 1.0566 2.1725 2.1808 1.1120 0.9117 0.9297 0.9875 0.6814 1.9511 0.7353 1.0125 0.7171 1.0731 1.6435 0.4382 2.0373 1.2194 0.5671 0.9766 1.1712 0.6606 0.7782 1.6955 0.9254 0.9164 1.1053 1.6340 0.9401 1 1.0518 1.0868 2.0105 0.6722 0.6382 0.9078 0.9244 0.8983 0.8193 1.2540 1.0899 1.2335 2.2733 0.8593 2.1511 stearoyl sphingomyelin SM 18:1;O2/18:0 0.7257 0.9013 0.7793 0.5490 1.3906 1.1230 1.6545 1.2473 0.3268 0.4800 2.0483 1.4270 1.1471 0.7883 1.0949 2.0368 0.9671 0.9832 1.5307 1 0.2689 1.7153 0.8177 1.2632 0.8421 0.2689 0.2689 0.9389 0.8862 1.1810 2.9625 0.9412 1.2565 1.0080 2.4796 0.9789 1.5692 0.9920 0.3477 1.1599 0.4469 1.4682 0.8259 1.3714 0.2810 streptomycin Streptomycin 0.2901 1.3746 1.0692 1.6250 0.6563 0.8160 1.1737 0.5537 0.2901 1.5103 2.5829 1.0506 1.3884 1.0124 1.4373 0.2901 0.9308 0.8594 1.2717 0.8199 0.2901 1.7097 0.9070 1.3303 1.5814 1.2216 1.3622 0.5179 0.2901 0.6735 1.5509 0.5690 0.8703 1.4829 0.5722 1.1672 1.1273 0.9639 0.9042 0.2901 0.9120 0.3777 0.8790 0.6395 0.9876 succinate Succinic acid 1.0481 1.0206 1.1885 0.8811 1.0357 1.1514 1.1970 0.9058 1.2546 0.9702 0.7310 1.0193 0.8643 0.7843 0.8803 1.2654 0.8932 0.9144 0.8818 0.5417 0.8714 1 1.0640 0.9137 0.7914 1.2056 0.8816 1.0992 1.1255 1.2270 0.8933 0.8269 0.8170 0.8150 1.2513 0.9807 0.9087 1.1909 1.0297 1.1031 1.1492 0.9204 1.0299 1.0541 1.1270 succinylcarnitine CAR DC4:0 0.5231 0.0673 0.0673 1.1735 1.2357 0.5122 0.0673 0.0673 2.0572 0.5983 0.0673 0.2681 0.7656 0.0673 0.5487 0.1062 0.8908 0.0673 0.9883 1.8112 1.6142 0.5075 2.5921 0.5168 0.2834 0.9760 0.0673 1.6243 3.1689 0.9263 0.1344 1.4101 2.1618 0.9987 1.0240 0.0673 2.4598 2.9207 1 3.0916 0.6635 6.2334 4.5268 1.1072 1.8487 sucrose Sucrose 0.4929 0.9223 1 0.3167 3.6161 1.4675 2.4083 0.8650 2.1800 1.5536 0.5763 1.4787 0.7874 1.0357 0.9733 3.0536 0.4307 0.3521 0.4824 3.8292 0.7850 1.1425 0.9257 0.4618 1.9386 1.6933 0.3710 0.2005 3.2864 0.3024 1.1456 1.0344 0.1928 1.3903 0.4187 1.5016 1.0881 0.1903 1.1826 1 0.1903 0.7837 0.6560 4.0795 1.9783 sulfate* Sulfate 0.2054 1.0075 1.0004 1.2483 1 0.9512 0.9382 0.9508 0.2642 1.0078 1.1097 1.0398 1.0566 0.9320 1.0792 0.8402 0.9586 0.9454 1.0724 1.0282 0.2235 1.1805 0.9701 1.1000 0.9671 1.1290 1.1339 0.9828 0.3442 0.9779 1.1399 0.9827 1.0639 1.0603 0.9644 0.9626 1.0565 1.1429 1.1250 0.3230 0.8992 1.1859 0.9925 0.9194 1.0303 tartarate Tartaric acid 0.1977 0.6878 0.4730 0.1977 0.1977 0.6795 1 0.1977 0.1977 0.1977 0.1977 2.6240 0.1977 0.1977 0.1977 2.8135 0.1977 0.1977 0.1977 0.1977 0.1977 3.3190 5.8166 4.3518 0.6311 0.1977 0.4413 0.1977 0.1977 0.9769 1.3217 1.0231 1.1891 0.1977 0.1977 0.4091 7.9321 0.1977 0.1977 0.9070 1.0765 0.8645 1.5631 0.8822 0.1977 tartronate (hydroxymalonate) Hydroxypropanedioic acid 0.4180 0.8319 1.1675 0.0937 1.0759 0.9232 1.1625 0.7768 0.0937 0.8478 0.4464 0.9427 0.9128 0.8446 0.8352 1.7455 0.3727 1.1310 0.0937 1.5979 0.3545 1.1574 1.3884 1.7722 1.0299 0.8303 0.9241 1.0570 0.5061 1.6762 0.6057 2.3550 0.9025 0.4469 1.6039 1.2483 2.7056 0.8107 1.4149 0.2120 1.0009 1.2155 1.9206 1.2928 1 taurine Taurine 1.4740 0.9985 1.1017 0.7398 0.3954 1.3453 0.6586 2.2291 1.2568 0.4638 0.7377 1.3097 0.8068 0.7626 0.7186 2.9169 1 1.3649 0.7740 1.2425 0.9312 0.7107 0.4569 0.7762 0.4651 0.7407 0.6955 1.2159 1.9909 1.6614 0.3046 1.3706 1.0015 0.6756 1.0297 1.4939 0.8872 1.2846 1.1832 1.2764 0.8880 1.5187 1.6278 1.3546 0.7264 tauro-beta-muricholate Tauro-beta-muricholic acid 0.1613 0.7505 0.1613 0.1613 0.1613 0.1613 0.1613 1 0.1613 0.1613 0.1613 0.1613 0.1613 0.1613 0.1613 1 0.1613 0.1613 0.1613 0.1613 0.1613 0.1613 3.0403 0.1613 0.1613 0.1613 0.1613 0.1613 0.1613 0.1613 0.1613 0.1613 0.1613 0.1613 0.1613 0.1613 2.4468 0.1613 0.4847 0.1613 0.1613 1.7368 0.1613 0.1613 0.1613 taurochenodeoxycholate Taurochenodeoxycholic acid 1.1611 0.0406 0.3274 0.1259 0.7421 1.4825 0.8232 10.0616 1.7212 0.9058 46.9037 0.0406 0.4123 0.2282 0.6383 5.2095 0.0406 0.4987 0.0406 0.2750 3.5496 1 4.6378 0.0406 0.0406 1.3886 0.7449 0.1734 6.1127 0.2486 3.8976 1.3965 1.5810 0.5753 0.2267 2.1804 2.2831 0.0406 2.8446 0.7516 2.6051 6.4611 1.0942 0.1827 0.7442 taurocholate Taurocholic acid 0.7249 0.2052 0.2052 0.2052 1 0.2052 0.6343 5.6069 1.0855 0.3285 113.8554 0.2052 0.2052 0.2052 0.8338 3.3998 0.2052 0.2052 0.2052 0.2052 10.4276 0.4479 6.6847 0.2052 0.2052 0.2646 0.4016 0.2052 2.4765 0.4793 3.9411 1.1383 0.9145 0.2052 0.2052 1.1522 4.1765 0.2052 0.4937 0.2052 1.7163 3.9590 0.8004 0.2052 0.2915 taurocholenate sulfate Taurocholenate sulfate 1 0.4163 2.5583 0.4171 2.5410 0.5481 0.8534 1.0310 0.5708 1.5100 3.8837 0.4064 0.8508 2.6504 1.1711 2.0756 0.5464 2.8050 0.4426 0.5481 0.3754 0.6510 0.4851 0.6313 0.8712 0.4182 0.3912 1.9413 3.1437 1.7155 0.9927 1.5780 2.0670 0.5149 1.1733 1.3243 2.7231 0.7854 2.7293 1.9695 0.7306 2.4530 0.9690 1.1189 1.0380 taurodeoxycholate Taurodeoxycholic acid 0.2809 0.0992 0.0992 0.0992 0.0992 0.0992 0.1977 1.9736 0.5098 0.4279 0.0992 0.2356 0.0992 0.0992 2.3287 9.8526 0.0992 1.1726 0.0992 0.0992 9.4275 0.5980 3.9067 0.0992 0.0992 0.4723 0.3945 0.0992 2.6938 0.0992 1.9168 1.4020 1.4528 0.0992 0.4214 0.0992 9.9912 0.0992 0.8981 0.8122 1.1019 11.0443 0.0992 0.6195 0.0992 taurolithocholate 3-sulfate Taurolithocholic acid sulfate 0.3719 0.9199 1.9890 0.8438 0.0186 0.7239 0.7405 1.0597 0.4533 2.7318 0.0062 0.3453 0.2480 1.5864 1.2566 4.7639 0.0062 1.1996 0.6306 0.2606 1.1221 1.3019 2.7518 1.0380 0.2438 0.4354 0.0526 0.5633 3.7193 0.8779 2.0177 2.6681 6.5786 0.3850 1.9457 0.5816 4.6882 0.9620 2.9292 4.0349 1.0802 6.9379 0.7829 1.1517 0.3162 tetradecadienoate (14:2)* Tetradecadienoic acid 1.3392 4.1229 3.1177 1.7284 0.5375 3.0907 2.0913 0.6110 1.1618 2.9991 0.7805 0.8658 1.6102 3.0152 0.3171 1.0775 1.0962 0.4898 0.4178 0.3111 0.5719 2.9874 0.9249 1.9443 2.1233 0.2301 1 0.9821 0.1853 1.7346 0.5852 1.0340 3.7091 0.6035 0.5807 1.0179 0.3318 0.9621 0.5280 1.1035 2.2088 2.9736 0.2228 0.2790 0.4792 tetradecanedioate Tetradecanedioic acid 0.8898 0.6635 0.8486 0.9693 0.6831 0.8461 0.7298 1.2220 0.8452 2.0290 1.5267 0.7824 0.9845 1.1524 1.3498 0.8802 1 0.8601 2.0426 0.8197 1.0277 1.8491 1.3876 1.4843 0.7438 0.8889 1.1620 1.1099 1.3283 0.7358 1.7542 2.1238 0.8858 1.0697 1.0375 0.7884 1.0410 0.7674 1.5868 0.8496 1.2697 1.0155 1.1780 0.8970 0.7826 theanine N(5)-Ethyl-glutamine 0.0471 0.0471 0.0471 0.0471 0.0471 0.2591 1.9103 0.0471 0.0471 0.1388 0.0471 0.0471 0.0471 0.0471 0.0471 0.0471 0.0471 0.0471 0.8370 1.3730 0.0471 0.6270 0.0471 0.0471 0.0471 0.0471 0.0471 0.0471 2.9614 0.0471 0.0471 0.0471 0.0471 1.1630 0.0471 0.0471 0.0471 0.0471 0.0471 0.0471 0.6829 0.0471 1.7147 4.5280 0.0471 theobromine Theobromine 0.2658 1.1324 0.2230 0.2230 0.4009 3.1425 2.4459 0.2230 0.6674 3.9137 0.2230 0.2230 0.5751 0.2230 0.2230 0.2230 0.8575 0.6987 2.0768 2.5870 1.5886 1.1425 0.2230 0.7115 0.6380 0.2230 0.2643 0.6784 2.1952 1.4216 0.2230 0.2230 1.2979 1.3766 0.2230 0.7108 0.2230 0.5076 0.2230 1.8499 0.8676 0.2230 9.6524 3.1844 0.8364 theophylline Theophylline 0.1872 0.1244 0.1244 0.1244 0.1852 2.2675 1.2563 0.1244 0.4458 3.5905 0.1244 0.1244 0.1244 0.1244 0.1244 0.1244 1 0.1244 1.4239 3.2770 2.4842 0.6896 0.1244 0.5263 0.1244 0.1244 0.1244 0.5011 1.4972 1.7219 0.1244 0.1244 0.9966 0.9081 0.1244 0.1244 0.1244 0.1244 0.1244 1.0034 0.1585 0.1244 6.1143 1.7414 0.7303 thiamin (Vitamin B1) Thiamine 0.2313 0.2313 0.4770 5.1168 1.0874 0.2313 0.2313 0.2313 0.2313 0.8117 0.2313 0.2313 0.2313 0.2313 0.2313 0.2313 0.2313 0.2313 17.4254 2.0125 0.2313 0.2313 0.2313 0.2313 0.2313 0.9126 0.2313 0.2313 0.2313 0.2313 0.6522 0.2313 4.0786 0.2313 0.2313 0.2313 0.4840 16.1136 0.2313 0.2313 0.2313 0.2313 0.5742 0.2313 1.1883 thioproline Thioproline 0.9565 1.9357 1.0948 0.8399 1.1399 0.7845 0.5931 1.0130 0.7823 0.9855 0.2399 1.1419 0.8937 1.5267 1.2459 0.5158 1.1650 1.1141 1.8831 2.5230 0.8145 0.9377 1.0773 0.7307 0.6069 0.6135 1.2129 0.5610 1.2500 1 1.0691 1.1383 0.9213 0.9870 0.7990 0.9442 0.5649 1.4810 1.6682 0.5667 1.3077 1.2754 0.6737 1.6980 2.2606 threitol Threitol 0.8798 1.3871 1.0595 1.5554 1.1160 1.1927 1.3015 0.6978 0.8276 0.5958 0.7509 1.4279 0.7177 0.8965 0.8553 1.9125 0.5647 0.6978 0.5966 0.4898 1.2563 0.7035 1.0390 0.9668 0.6126 0.9120 0.4898 1.2665 0.9188 0.4898 1 1.2385 1.1235 0.9287 1.3047 1.3962 1.1836 0.9517 0.8031 1.0876 1.6211 1.5864 0.9596 1.5868 1.0332 threonate Threonic acid 1.9646 0.9973 1.6855 0.8229 0.6117 0.7972 0.9395 1.2785 0.6429 0.5560 1 3.7805 0.8235 1.0426 0.8806 1.5160 0.6063 1.2138 1.4355 1.6734 0.4488 1.4381 1.1695 1.2330 0.6625 0.9878 0.8449 1.0027 2.2397 0.8430 0.4522 1.2800 0.4511 0.4025 1.7686 0.7449 1.3789 2.0531 0.8736 0.6841 1.4908 0.7341 1.2257 1.5810 1.3203 threonine Threonine 0.2509 1.4672 1.0452 1.2143 0.7848 1.0565 1.0348 1.1612 0.3662 1.0310 1.0850 0.9347 1.0081 1.0759 0.9952 0.8078 0.9727 0.8007 1.0048 0.9616 0.3537 1.0971 0.8794 0.9302 0.9206 1.1416 1.1799 0.9739 0.4846 1.0057 1.0749 1 0.9883 1.0101 0.8615 1.0230 0.8633 1.3965 0.8789 0.2670 0.9710 1.0144 1.0258 0.7903 1.0274 thymol sulfate 0.0282 2.2866 0.5441 0.1267 1.2717 3.5108 1.8646 0.0282 0.0282 0.1241 0.0282 1.2815 0.0282 0.0282 2.3177 0.7283 0.1731 0.0282 0.0442 1.4614 0.0282 0.0282 1.0467 0.0642 11.4514 0.0282 2.8441 1.3108 92.3007 0.7250 6.3157 1.4029 0.0282 0.0282 0.1349 0.1015 1 0.0885 0.0282 0.0831 0.3070 1.4699 0.1241 6.0579 0.6887 thyroxine Thyroxine 1.3200 1 1.5646 0.9388 0.4339 1.4413 0.1750 2.3421 2.0367 0.8837 0.2120 1.5372 0.1750 0.5995 0.8516 0.5437 1.1278 1.5610 0.8443 1.3477 1.6659 0.4396 3.4871 2.0133 0.6228 1.0612 0.4531 0.4663 2.1080 0.8140 0.1750 1.3793 3.0083 1.0461 0.2013 0.2608 1.5791 0.8655 0.6959 0.6006 0.5196 1.0196 1.7450 0.3156 2.0960 tiglyl carnitine CAR 4:1;2Me 0.1721 0.1721 0.5350 0.1721 2.5690 0.1721 2.1348 0.2168 0.3881 2.7589 0.1721 0.1721 0.4859 0.5149 0.1721 1.2493 0.1721 1.1366 1.3495 0.6445 0.2400 0.6866 0.8241 0.7838 1.0449 0.7311 1 3.3395 3.5291 1.7305 1.8900 0.5072 0.9551 0.1721 2.2612 0.7126 0.3542 0.9335 1.1805 3.8012 0.2486 3.8251 3.1755 1.0823 1.3130 trans-4-hydroxyproline trans-4-Hydroxyproline 0.0625 1.0913 1.0603 1.3096 0.9374 0.9712 1.0992 1.0056 0.1181 1.1537 1.5681 1.0307 1.0570 1.0274 1.1842 0.7305 1.0781 0.8756 1.4334 1 0.2832 1.2339 0.9944 1.0317 0.9595 1.1076 1.0745 0.8092 0.0724 0.8779 1.2301 0.9053 0.8929 1.1632 0.8341 0.9590 1.0074 1.0515 0.8903 0.0557 0.9392 0.7099 0.8930 0.7987 1.0818 trigonelline (N^-methylnicotinate) Trigonelline 4.4223 0.2510 0.6537 0.2102 0.6967 1.7627 0.6273 0.2317 2.4371 0.2882 0.1562 1.2156 2.4409 0.7446 0.5753 1.8744 0.5277 0.2699 0.9923 2.0541 1.1590 0.2493 1.5410 1.2398 0.1562 0.4001 3.1261 3.5428 0.8410 2.6068 0.2876 1.3621 0.4595 0.2080 1.2558 0.5699 1.0571 0.9885 0.8742 1.2095 1.0077 1.3484 3.3183 2.4159 5.3185 tryptophan Tryptophan 0.7854 1.0142 1.1130 0.8969 0.5382 1.2067 1.1445 1.1800 0.5737 1.0032 0.7614 0.8049 0.8800 0.9968 0.8637 1.0807 1 1.1048 0.8550 1.0175 0.7867 0.7531 0.8330 0.7179 1.0221 1.0718 1.1308 1.3072 0.9714 1.6234 0.9340 1.0611 1.2397 1.1148 1.1464 0.9564 0.9185 0.9177 0.9934 0.7980 0.9021 1.6990 1.0655 1.1992 1.1727 tryptophan betaine Lenticin 2.5208 1.0519 0.7794 1 0.3685 5.7231 0.9182 0.4026 0.7461 0.3863 0.1311 2.0914 1.4476 1.0025 0.8832 2.4373 0.5291 2.2002 1.4679 2.5706 1.3388 0.7511 0.5181 0.1299 1.8249 0.3719 3.6820 0.6441 1.1480 2.6373 0.0525 1.8232 0.4678 0.9975 0.2960 1.7571 1.6513 2.0746 1.6711 1.0972 0.7135 0.7209 0.4319 0.0895 2.9644 tyrosine Tyrosine 0.5535 1.0594 1.0536 1.1516 0.8944 1.0494 1.0804 1.1186 0.4907 1.1366 1.2044 1.0415 0.9268 1.0312 1.0072 0.9349 0.9418 0.9093 0.9023 1 0.4680 1.1716 1.0540 0.9826 1.0435 1.1448 1.1089 0.9111 0.5022 1.2108 1.1115 0.8977 1.1190 1.1627 0.8702 0.9928 0.9656 0.8769 0.8084 0.5329 0.8608 1.1921 0.9090 0.8506 1.0124 undecanedioate Undecanedioic acid 1.0446 0.9568 1 0.9400 1.1204 0.9370 1.0872 1.0060 0.8434 1.6225 0.7513 1.1047 0.7852 0.9158 1.3814 0.8214 1.0472 0.7678 0.9508 0.9334 1.3724 1.1302 1.2241 1.2106 0.9124 1.1010 0.8694 0.9998 0.9377 0.7127 0.9562 1.0505 1.1805 1.0310 1.0741 0.9469 0.9189 0.9989 1.1960 0.9330 2.4576 1.3696 1.3118 0.9497 1.0002 uracil Uracil 0.9723 0.5951 1.5122 0.1932 0.5364 3.3101 0.4271 1.3436 2.9702 0.1932 0.2643 3.1587 0.1932 0.4675 0.8297 1.4611 0.1932 1.2514 0.1932 0.1932 1 1.7447 1.9691 0.1932 0.1932 0.1932 0.8282 0.1932 3.2655 2.7780 0.1932 0.6962 0.5298 1 1.4613 0.9343 0.9456 0.1932 0.1932 4.1844 0.1932 2.4431 0.6159 0.1932 0.1932 urate Uric acid 0.8080 0.5652 0.7532 0.6571 1.6970 1.0993 1.3265 0.9239 1.2682 1.0035 0.3111 0.6422 0.7847 0.7083 0.6567 1.2349 0.9807 1.1574 0.7714 1.0856 1.4903 0.9625 1.0530 0.8182 0.8082 1 0.8016 1.1739 1.5398 1.8551 0.8606 1.1231 0.9965 0.6319 1.2154 1.0043 0.7356 0.5628 0.8885 1.4330 1.0315 1.5424 1.3360 1.1934 1.2402 urea Urea 1.0773 0.5998 1.0189 0.8043 1.0979 0.8274 0.9121 0.7684 1.1839 0.7604 0.2585 1.0734 0.8773 0.7627 0.8663 1.2346 0.6588 1.3010 0.7237 0.7671 1.6792 0.6563 0.7559 0.9011 1.3207 0.9790 0.9775 1.4040 1.3001 0.8610 1 1.3563 1.1772 0.8780 1.2578 0.9368 1.3995 1.1380 0.9637 1.8492 1.0363 1.9494 1.1989 1.3704 1.0514 uridine Uridine 1.1692 0.9211 1.4751 0.7144 1 1.0020 0.7923 0.8909 1.0771 0.8603 0.5694 0.9119 0.9047 1.0699 1.0819 1.1101 0.9387 0.8637 0.5489 1.2926 0.8479 0.8738 1.0941 0.9980 0.9434 0.7817 0.7923 1.2066 1.0459 1.4133 0.5905 1.0510 1.2406 0.8058 1.4544 1.0589 1.2098 0.7210 1.5046 0.9350 0.7347 1.7689 1.2507 1.1319 1.3924 ursodeoxycholate Ursodeoxycholic acid 0.8989 1.5639 0.1463 1.1980 1.8871 26.6139 1.5491 4.0092 0.9696 1.3393 0.1463 0.3708 0.1463 0.1463 0.1713 1 0.4282 1.5143 1 0.4973 0.7834 0.3178 0.8324 0.1463 0.1646 1.3297 2.1308 1.5813 1.9722 0.4135 0.1463 2.4093 0.4193 0.9671 0.1463 0.1463 0.3696 0.5674 4.6809 1.8484 2.3315 0.4412 1.1512 1.1647 0.4804 valerylcarnitine CAR 5:0 0.1944 0.7162 1.5198 1.6962 0.1944 0.9849 0.1944 1.0151 0.3462 0.1944 0.1944 2.9080 0.7243 0.1944 0.5206 0.1944 3.6978 0.1944 0.7741 0.1962 2.3600 1.0942 0.5027 0.5014 0.9339 0.9058 0.1944 2.8939 0.1944 0.5574 0.2809 0.4075 0.5956 0.1944 1.1501 0.1944 0.8921 3.9175 1.1615 2.7974 1.9917 3.6648 1.7074 4.1300 4.0810 valine Valine 0.5552 1.0184 1.0467 1.0925 0.9111 1.1677 0.8629 1.1897 0.5509 1.0384 0.9632 0.9880 0.9934 1.0015 1.0225 0.9214 0.9589 0.9084 0.9850 0.9040 0.6574 1 1.0560 0.9985 0.9726 1.0795 1.0059 1.0750 0.5231 1.1729 1.0855 1.0422 1.0562 1.0970 1.0167 0.9579 0.9137 0.9598 0.8971 0.6295 0.9053 1.3170 1.0983 1.0796 1.1386 valine ion 0.8180 0.7950 1 1.1734 0.7979 1.0896 0.5428 1.3129 0.8430 1.1671 1.0130 0.8981 1.0291 0.8971 1.0509 0.8064 1.0783 1.0020 1.3174 0.8449 0.7581 1.2081 1.0976 1.0432 1.0938 1.3561 1.0735 0.9792 0.8933 0.9824 1.0273 0.8826 1.0623 1.2530 1.1089 0.9148 0.9243 0.8838 0.9980 0.8479 0.6862 1.2451 0.9779 0.9380 1.2208 valylleucine Val-Leu 0.6545 0.9466 1.4320 0.1744 0.1744 1.9344 0.5978 1.2034 0.1744 0.1744 0.1744 0.7883 0.1744 0.1744 0.1744 3.6869 0.7575 1.2662 1.5788 1.3571 0.1744 0.6858 1.0534 1.7634 0.8782 0.9089 0.1744 0.4094 0.7038 2.6734 0.1744 1.0911 3.2179 2.7710 0.1744 1.1861 0.1744 0.8121 0.4591 0.1744 0.1744 0.1744 1.1211 0.6179 0.9099 vanillylmandelate (VMA) Vanillylmandelic acid 1.2365 0.3021 0.3306 0.9143 0.3021 0.3021 0.3021 1.0362 2.7749 0.3021 0.3021 3.0326 0.9942 0.8196 0.8598 1.0857 0.8505 0.9694 0.3161 0.3676 0.7033 1.6926 0.3021 0.3021 1.2713 0.3021 0.6479 1.8647 2.4483 1.9316 0.3021 1.4811 2.1285 0.3021 1.5077 0.7226 0.9195 0.3021 1.5121 3.6280 0.7795 4.1252 1 0.9713 0.3021 xanthine Xanthine 2.0797 0.1525 1.5835 0.4341 0.9306 0.8379 1.8026 1.8801 2.0038 1.4416 1 1.1679 0.6152 0.9425 0.6807 1.3519 1.0930 1.6097 0.7325 0.6639 0.7945 0.7024 0.5421 0.8712 0.8831 0.7334 1.1638 1.1929 1.1294 1.7457 0.5228 0.5522 1.7461 1 1.1985 1.3903 0.7462 0.1525 1.0664 1.0288 0.8926 1.9423 1.1054 0.7979 0.9945 xanthosine Xanthosine 1.8092 0.3946 3.7265 0.5397 0.7219 0.3946 3.6967 1.3509 1.4899 2.8880 0.3946 0.7664 0.3946 0.3946 0.3946 0.3946 1.0458 0.3946 0.5179 0.3946 0.6111 1.0960 0.3946 0.4820 0.3946 0.8251 1.2353 0.3946 0.7762 1.8270 0.3946 0.3946 2.7394 0.3946 0.9542 0.3946 0.3946 0.3946 0.3946 0.5675 0.8901 4.0582 1 0.3946 0.3946 xylitol Xylitol 0.9778 0.3923 0.3923 0.3923 2.8840 0.9786 6.5323 0.3923 1.0112 9.5522 0.3923 1.2188 0.3923 0.3923 0.3923 0.3923 1.0471 0.3923 1.0213 0.3923 0.3923 0.3923 1.6201 0.3923 0.3923 0.3923 0.5394 0.3923 0.5379 1.0598 0.3923 1.0222 0.6878 0.9888 0.3923 0.3923 0.6560 0.3923 0.3923 0.8245 0.6283 1.9304 0.7451 1.0745 0.7132 xylonate Xylonic acid 1.0430 0.5748 0.4209 0.9287 0.8023 0.6523 1.0630 0.6930 0.8847 0.6733 0.4209 2.3134 0.6351 0.9076 1.1127 0.9868 1.1702 1.1585 0.8273 1.0176 0.4480 2.5711 1.8010 1.2084 0.7215 1.0132 0.8070 1.3439 0.4209 1.2628 0.9519 1.7069 0.8314 0.6335 0.4209 1.2764 1.6002 1.0266 0.7760 1.0689 0.4940 1.3606 1.7022 1.1028 0.9734 xylose Xylose 1.2731 0.4738 0.4738 0.4738 1.3461 1.5812 1.0219 0.4738 0.4738 0.6052 0.6165 0.7470 0.4738 1.0425 0.6520 0.7861 1.0727 0.8970 0.4738 0.8458 0.5794 1.5809 0.9917 0.7165 0.7616 0.4738 1.2665 1.2442 0.9717 0.4738 0.4738 1 0.4738 0.4738 0.4738 0.4738 1.4604 0.7025 0.5540 1.2194 1 1.7237 1.5331 1.2714 1.2790