Metabolite_name RefMet_name 008 011 017 029 033 034 040 041 046 047 055 061 070 071 075 076 080 081 083 084 088 089 092 093 094 099 100 102 103 104 107 109 111 115 116 117 118 120 124 126 128 129 132 133 014 018 023 027 035 039 042 045 048 058 064 066 068 073 074 077 078 085 090 091 098 101 106 108 110 112 119 121 122 125 130 Factors - Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Female Sex:Male Sex:Male Sex:Male Sex:Male Sex:Male Sex:Male Sex:Male Sex:Male Sex:Male Sex:Male Sex:Male Sex:Male Sex:Male Sex:Male Sex:Male Sex:Male Sex:Male Sex:Male Sex:Male Sex:Male Sex:Male Sex:Male Sex:Male Sex:Male Sex:Male Sex:Male Sex:Male Sex:Male Sex:Male Sex:Male Sex:Male 10-heptadecenoate (17:1n7) 10Z-Heptadecenoic acid 1.5168 1.1553 1.1131 1.2052 2.0886 0.8918 1.7882 1.0613 1.2286 0.7495 0.7031 1.0503 1.5467 1.0569 0.7742 1.4772 1.1157 2.0024 0.7178 1.4341 1.4961 1.1742 1.2317 0.9687 2.1211 1.2270 0.3689 0.5573 0.9686 1.9703 1.9154 0.9241 1.2997 1.3611 2.6128 0.2317 0.6364 0.3961 1.3868 1.2502 0.3376 0.7632 2.0142 0.6086 1.0715 0.6837 0.9048 0.2520 1.0909 0.7179 1.4216 1.3340 0.7110 1.5497 1.4722 1 0.7131 1.0520 1.0117 0.9164 0.7205 0.6654 0.9214 0.6382 0.3664 0.5605 0.2784 1.2267 0.5132 0.2946 0.8455 0.3561 0.9073 0.9217 0.9581 10-nonadecenoate (19:1n9) Nonadeca-10Z-enoic acid 1.1373 0.8761 1.0127 1.2468 1.7402 0.6838 1.8416 0.9964 0.9575 0.6623 0.8790 0.9600 1.1757 1.0479 0.7125 1.4515 1.1268 1.7631 0.5975 1.1542 1.4255 1.7940 1.2973 0.8894 1.7017 1.0146 0.5242 0.6709 0.7794 1.5316 2.0381 0.7854 1.3102 1.2121 1.8974 0.4115 0.8758 0.3795 1.2397 1.0224 0.5328 0.5754 1.1288 0.6025 1.2976 0.7597 1.0832 0.3685 1.1985 0.8382 1.3091 1.3782 0.7900 1.3759 1.0998 0.7937 0.6961 0.8240 1.0347 0.8457 1 0.6325 1.2294 0.7317 0.5493 1.0970 0.4497 1.5263 0.6288 0.3758 0.7263 0.4335 1.2388 1.2284 0.8864 10-undecenoate (11:1n1) 10-Hendecenoic acid 0.5173 1.0630 0.9417 0.8072 1.5077 0.6820 1.5547 1.0645 1.7742 0.2835 0.7246 0.4624 1 0.9912 0.3692 1.1027 1.0024 2.2296 0.8021 1.6811 1.0166 1.8057 1.8561 1.1576 0.9477 0.7771 0.6089 0.2580 0.7014 1.1329 0.6986 1.0001 0.6660 0.8097 2.0414 0.6220 0.8189 0.3603 1.1568 1.0745 0.5273 1.3119 1.5579 0.5607 1.5140 0.7934 1.2056 0.5558 1.0259 0.8375 1.0983 0.6780 1.4048 1.0886 0.8719 0.7031 1.3621 1.1500 0.4554 0.7760 1.1819 2.0830 1.3390 0.8511 0.3116 1.3180 0.1055 1.2448 1.2180 0.3261 0.5575 1.0771 0.9979 1.5894 1.2235 1-(1-enyl-oleoyl)-2-linoleoyl-GPE (P-18:1/18:2)* 1.0298 0.6556 0.9633 1.8702 1.1050 1.0612 0.5801 2.1553 1.0240 1.3987 0.9388 0.8102 0.7735 1.6534 1.0570 0.9530 0.7034 1.1748 1.1119 0.6606 0.9387 1.0932 0.9365 0.6347 0.9187 1.0807 2.2143 0.6033 1.0088 1.4750 0.6396 1.1900 1.6023 0.2985 0.7417 1.5363 0.9907 1.1346 1 0.7992 1.3628 1.1456 0.6072 1.1563 1.2305 0.5742 1.4958 0.7558 0.5426 0.5027 1.2903 0.7420 0.9806 1.2946 0.7999 1.2301 0.8562 0.8665 1.4922 0.9140 0.5789 0.8732 1.8439 0.7312 0.8187 0.6604 2.1130 1.2189 1.0623 1.6048 0.9769 1.1311 1.1137 1.5988 0.5675 1-(1-enyl-oleoyl)-GPE (P-18:1)* LPE P-18:1 or LPE O-18:2 0.5606 0.4004 0.6833 1.2597 1.2334 1.7185 0.6539 1.6522 1.1049 1.2974 1.3343 0.7567 1.0289 1.1516 1.4551 1.5064 0.7125 1.1403 0.7134 1.0170 1.5691 1.9910 0.7881 1.4720 1.2061 0.5298 1.7836 0.5082 0.3602 1.2336 0.6665 1.0876 1.5720 0.5728 0.8214 0.9486 0.5474 0.4629 1.0958 0.5750 2.2080 0.8109 1.1337 0.5914 0.6593 1.0738 1.3470 1 0.6070 0.7546 1.1276 0.8564 0.9178 1.0973 1.2009 1.3520 1.2563 0.7454 0.7788 1.1914 0.8613 0.8054 1.3766 1.1646 0.9500 0.9612 0.8922 0.7587 1.4550 0.6990 0.8332 1.2212 0.9748 1.2252 0.5785 1-(1-enyl-palmitoyl)-2-arachidonoyl-GPC (P-16:0/20:4)* PC P-16:0/20:4 or PC O-16:1/20:4 1.0084 0.5955 0.6151 1.3046 1.0427 1.1275 0.6323 0.9316 1.0597 0.6791 1.2010 0.7760 0.9715 0.8112 1.0844 1.2591 1.1319 1.0436 1.0009 0.8594 0.7616 1.4785 1.0838 0.8947 1.2656 1.1364 1.4229 0.9818 0.6562 1.1515 0.7967 1.0582 1.3788 0.7457 1.3989 0.6486 0.7601 0.6793 1.3299 0.9336 1.4874 0.8896 0.9602 0.7241 0.9111 0.7980 0.7517 0.9066 0.5543 0.8584 1.2317 1.0255 1.1069 0.9365 1.1428 1.0217 0.9586 1.4278 0.8829 1.5168 1.0918 1.1843 1 0.9143 0.6431 0.6982 0.5618 1.1342 1.8885 0.8450 1.0752 1.4603 1.8287 2.0992 0.8143 1-(1-enyl-palmitoyl)-2-arachidonoyl-GPE (P-16:0/20:4)* PE P-16:0/20:4 or PE O-16:1/20:4 0.9071 0.4482 0.8328 1.7402 1.1431 1.9341 0.5429 1 1.1198 0.6371 1.4726 0.7562 0.8545 0.8114 1.2110 1.2073 0.8128 1.4383 1.4813 0.7234 0.6921 1.7117 0.4554 1.1960 1.6315 0.7569 2.1020 0.4672 0.8082 1.6886 0.6196 1.5005 1.3170 0.6179 0.8716 0.9265 0.7733 0.7654 1.1592 0.7684 2.7969 0.6382 0.7702 0.9642 0.6763 0.6961 1.1204 1.1463 0.5078 0.5849 1.6498 0.8162 0.9480 1.1187 1.2874 1.4731 1.0328 1.0820 1.8721 2.0019 0.8363 1.5599 1.3731 0.7275 0.7170 0.6780 0.6511 1.1782 1.6627 1.9650 1.1104 2.1205 1.6056 1.9277 0.9736 1-(1-enyl-palmitoyl)-2-linoleoyl-GPC (P-16:0/18:2)* PC P-16:0/18:2 or PC O-16:1/18:2 1.1801 0.8546 0.8930 1.1719 0.8760 1.1392 0.7743 1.4098 1.0628 1.0999 1.0290 0.7451 0.9906 1.2141 0.9771 1.4167 1.0256 0.9129 1.1185 1.0301 1.1254 1.1222 0.9123 0.6770 1.1063 1.0921 1.2517 0.5696 0.6458 1.1136 0.5440 0.8961 1.5249 0.7506 1.3872 1.1723 0.6875 1 1.1544 0.9314 1.1580 1.0212 0.9338 0.9964 1.0206 0.7742 0.6184 0.8645 0.6270 0.7040 0.9558 0.8338 1.0812 0.9611 1.0931 0.6047 1.0430 1.1976 0.7801 1.2752 0.6805 1.0428 1.0755 0.7028 0.7147 0.7056 1.0553 0.7815 1.2166 0.9404 0.6223 1.0883 1.2511 1.3674 0.5526 1-(1-enyl-palmitoyl)-2-linoleoyl-GPE (P-16:0/18:2)* PE P-16:0/18:2 or PE O-16:1/18:2 0.8723 0.4407 0.7614 1.4023 1.0502 1.4402 0.4831 1.1236 1.2710 1.0563 1.4164 0.6645 0.7900 1.1297 0.7386 0.7475 0.5739 1.0580 1.4359 0.6519 0.5774 1.1865 0.4247 0.6519 1.3299 0.7241 1.7736 0.4821 0.7954 1.5696 0.4538 1.4042 1.2281 0.4111 0.6280 1.3545 0.7382 0.8945 0.8467 0.6386 2.2328 0.7693 0.4922 1.2648 0.8641 0.5319 1.0272 1.1240 0.4558 0.4616 1.5026 0.5355 1 1.2126 1.4517 1.1201 1.1965 1.2686 1.4925 1.5774 0.6320 1.1649 1.4124 0.4769 0.7053 0.6401 1.0903 0.9573 1.3137 2.5853 0.9212 1.6792 1.1830 1.6148 0.5862 1-(1-enyl-palmitoyl)-2-oleoyl-GPC (P-16:0/18:1)* PC P-16:0/18:1 or PC O-16:1/18:1 1.3258 1.0242 0.9678 1.1996 1.1527 0.8147 0.6945 1.5256 1.1379 1.2315 1.1676 0.7805 0.9231 1.6056 1.2686 1.8402 1.2241 1.0247 0.9938 1.3280 1.4224 1.1269 1.2222 0.7233 0.8674 1.3073 1.0985 0.6181 0.8020 1.1304 0.5118 1.0389 1.7765 0.9154 1.8974 1.0669 0.7977 0.9424 1.1830 1.3495 0.9629 1.0485 1.2855 0.7633 1.0042 1.1424 0.5427 0.6548 0.4944 0.8222 0.9615 0.8505 1.0857 0.8068 0.9570 0.5441 0.9248 1.0991 0.7116 1 0.7891 0.7635 1.4080 0.8859 0.6790 0.7352 1.0990 0.8543 1.3059 0.6525 0.6224 0.9906 1.1983 1.4507 0.5802 1-(1-enyl-palmitoyl)-2-oleoyl-GPE (P-16:0/18:1)* PE P-16:0/18:1 or PE O-16:1/18:1 0.9374 0.5382 0.7881 1.2547 1.1525 0.9265 0.6744 1.1462 1.3637 1.2833 1.2867 0.7700 0.7442 0.9112 1.0234 1.2159 0.6255 1.1452 1.0483 1.0401 1.0424 1.0695 0.6565 0.7209 1.0139 0.8127 1.3452 0.5880 0.8639 1.2029 0.6597 0.9861 1.1816 0.6166 0.7990 1.6932 1.0002 1.0474 0.7459 0.9939 1.6613 0.8718 0.7384 0.9760 1 0.6257 1.1173 0.8574 0.5437 0.4827 1.3761 0.7278 0.8912 0.8530 1.1566 1.3791 0.9274 1.2782 1.4482 1.6645 0.6242 1.1904 1.4374 0.7196 0.8603 0.7210 1.4303 0.8534 1.5351 1.5596 1.2247 1.1829 1.0639 1.6363 0.5871 1-(1-enyl-palmitoyl)-2-palmitoleoyl-GPC (P-16:0/16:1)* PC P-16:0/16:1 or PC O-16:1/16:1 1.2087 0.8506 0.8400 1.2656 1.1571 1.1183 0.8690 1.1123 1.2777 0.9454 1.1833 1.0073 1.2312 1.3473 1.1108 1.6494 1.1783 1.0775 1 1.3694 1.4114 1.0212 1.5026 0.6745 0.8787 1.2982 1.0945 0.8267 0.8316 1.2831 0.6809 1.1762 1.4795 0.8286 2.2753 0.6400 0.7351 0.8858 1.4070 1.2179 0.9545 0.9043 1.5163 0.7266 1.1987 0.8981 0.7678 0.4987 0.6231 0.8264 1.0867 0.9596 1.0950 0.7188 1.0051 0.9003 0.8282 1.4770 0.7541 1.3027 0.7355 0.9273 1.1413 0.9886 0.6174 0.6936 0.9420 0.7680 1.4755 0.5827 0.8660 0.9258 1.3937 1.2098 0.5475 1-(1-enyl-palmitoyl)-2-palmitoyl-GPC (P-16:0/16:0)* PC P-16:0/16:0 or PC O-16:1/16:0 1.1307 0.9566 1.0420 1.0533 1.0485 0.9462 0.8105 1.3614 1.3619 0.6683 1.3811 0.8445 0.9255 1.2719 1.2089 1.7766 1.1590 1.2194 1.2378 1.2908 1.0286 1.2832 1.2416 0.7870 0.9632 1.4642 1.3861 0.8930 0.7088 1.1006 0.7942 0.9377 1.6483 0.7310 1.8840 0.6135 0.7581 0.9856 1.2100 1.2729 1.1835 0.8080 1.3437 0.8174 0.9199 1.2331 0.7212 0.6888 0.7119 0.8158 1.1496 0.9985 1.1843 0.9648 1.0325 0.9049 0.8763 1.3552 0.8909 1.3306 0.9641 0.8645 1.3039 0.9528 0.6508 0.7531 0.6344 1 1.2544 0.7344 0.8188 1.0316 1.3954 1.0261 0.7201 1-(1-enyl-palmitoyl)-GPC (P-16:0)* LPC P-16:0 or LPC O-16:1 0.4456 0.4330 0.6208 0.9226 0.8999 1.3608 0.5169 1.5126 1.1127 0.8553 1.0348 0.6479 1.0647 1.0205 1.0691 1.7445 0.7504 1.0229 0.7680 1 1.1320 1.1402 1.1967 0.9634 0.9699 0.4943 1.2725 0.9661 0.3943 0.8139 0.6840 0.8038 1.7854 0.4692 1.1514 0.7239 0.4866 0.3784 1 0.6355 1.2337 0.7574 1.1667 0.6045 1.0361 1.7210 0.8017 0.9468 0.5934 1.1236 1.4372 1.1546 1.4135 1.2018 1.2789 0.9341 1.1097 1.1221 0.4848 1.2354 1.1111 0.6914 1.5188 1.2384 0.9167 1.0099 0.5440 0.7925 1.9107 0.7933 0.7026 1.3105 1.3016 1.0543 0.7762 1-(1-enyl-palmitoyl)-GPE (P-16:0)* LPE P-16:0 or LPE O-16:1 0.5522 0.4700 0.7711 1.1874 1.1163 1.9424 0.7859 1.2980 1.2184 0.7542 1.5695 0.7827 1.0544 1.0225 1.3891 1.5377 0.6727 1.1388 0.9297 0.9560 1.0253 1.6142 0.7545 1.6002 1.3664 0.5447 1.7412 0.6297 0.4073 1.1370 0.8508 1.1552 1.2692 0.5767 0.8896 0.7656 0.5895 0.5738 0.8703 0.6138 2.2527 0.7556 1.3118 0.6405 0.7847 1.1503 1.3686 1.0865 0.8134 0.7863 1.3062 1 0.9326 1.1601 1.4462 1.4590 1.0551 0.7014 0.9830 1.6760 1.0033 0.9473 1.3188 1.1292 0.8533 0.9417 0.5723 0.8826 1.3174 1.0050 0.8216 1.1955 1.0951 0.9465 0.7882 1-(1-enyl-stearoyl)-2-arachidonoyl-GPE (P-18:0/20:4)* PE P-18:0/20:4 or PE O-18:1/20:4 1.0110 0.4098 0.6665 1.7873 1.1744 1.3490 0.5255 0.9808 1.1216 0.5576 1.3106 0.7422 0.7067 0.8482 1.5436 1.3317 0.8533 1.2270 1.3604 0.7461 0.8753 1.6477 0.6064 1.1061 1.2474 0.9199 2.1505 0.6405 0.7994 1.1852 0.7676 1.4760 1.2813 0.5715 0.9126 0.7624 0.6888 0.6660 1.3345 0.6473 2.2117 1 0.6720 0.7657 0.9484 0.6862 1.0664 0.9466 0.5550 0.5104 1.1282 1.1510 0.8190 0.9267 1.2541 1.1462 0.8147 1.2424 1.3090 1.8091 1.0095 1.2674 1.4576 0.9493 0.8493 0.6230 0.4917 1.0872 1.6689 1.1159 1.1577 1.6990 2.3731 1.9301 0.6636 1-(1-enyl-stearoyl)-2-linoleoyl-GPE (P-18:0/18:2)* PE P-18:0/18:2 or PE O-18:1/18:2 0.8735 0.4810 0.9371 1.5029 1.1317 1.0530 0.4899 1.4578 1.3851 1.0849 1.0125 0.6962 0.5866 1.4280 0.8439 1.0194 0.6094 1.0548 1.3167 0.8079 0.9073 1.0386 0.5375 0.5491 0.9252 0.8694 1.9706 0.6692 0.8364 1.1279 0.5316 1.1080 1.1041 0.3105 0.5735 1.5781 0.7302 1.0652 0.8307 0.5528 1.4426 1.0188 0.4660 1.1853 1.1605 0.5457 1.1869 0.8889 0.5498 0.3559 1.0698 0.5701 0.8970 1.0012 1.1316 1.1711 0.9570 1.2865 1.1249 1.3633 0.5561 0.8259 1.6053 0.6272 1 0.6423 1.1610 0.7755 1.2046 1.4698 0.9842 1.0949 1.2182 1.3612 0.4810 1-(1-enyl-stearoyl)-2-oleoyl-GPE (P-18:0/18:1) PE P-18:0/18:1 or PE O-18:1/18:1 1 0.4933 0.7979 1.4524 1.4848 0.8354 0.6964 1.3093 1.6366 0.8432 1.2244 0.7699 0.5270 1.1166 1.1541 1.2373 0.6296 1.3389 1.2857 0.9433 1.1245 1.2464 0.6793 0.5896 0.8902 0.9359 2.1988 0.7982 0.7415 0.9460 0.6240 0.9916 1.1909 0.4211 0.7791 1.4360 1.0841 1.0435 0.8814 0.8634 1.2937 1.0679 0.5953 0.9307 1.1007 0.6610 1.2059 0.7666 0.4755 0.3470 1.1455 0.7261 0.8929 0.7705 1.1438 1.4487 0.8626 1.4133 1.2338 1.5265 0.6198 1.0525 1.9725 0.7678 1.0782 0.5972 1.2168 0.9096 1.9097 1.1706 1.3578 1.1432 1.2789 1.7329 0.5694 1-(1-enyl-stearoyl)-GPE (P-18:0)* LPE P-18:0 or LPE O-18:1 0.5103 0.4663 0.7077 1.3465 1.3463 1.6665 0.6880 1.4765 1.3073 0.7410 1.4666 0.7278 1 1.3003 1.6224 1.6057 0.7718 1.0954 1.0090 0.9150 1.3144 1.6767 0.8564 1.5985 1.3345 0.5048 2.0158 0.6966 0.4665 0.9395 0.8394 1.2161 1.2990 0.4840 0.7908 0.7267 0.5884 0.5266 0.9955 0.5277 2.0151 0.9577 1.1415 0.5745 0.9614 1.3878 1.2784 1.0933 0.8071 0.7776 1.0961 1.0865 0.9463 1.1973 1.5174 1.2168 1.0132 0.7797 0.6831 1.3798 1.0293 0.8824 1.6259 1.2834 1.0130 0.9633 0.5299 0.8621 1.5475 0.8081 0.8134 1.2048 1.4155 0.9931 0.7759 11-ketoetiocholanolone glucuronide 0.3570 0.3570 0.3570 0.3570 1.7650 0.9873 0.3570 0.3570 2.1457 3.9509 1.9632 0.5633 1.2391 0.3870 1.3196 0.3570 0.6509 1.7278 0.3570 0.9454 1.2118 0.8571 0.3570 0.3570 0.3570 0.3570 1.8656 0.4852 2.2144 1.0903 0.6548 0.3570 0.3570 0.3570 0.3570 0.7698 0.3570 0.3570 0.3570 0.3570 0.7656 0.8850 0.5649 0.8519 0.3570 1.0298 2.4561 1.8076 0.8732 0.3570 0.3570 2.3149 3.1636 0.6774 0.3570 1.2520 0.3570 0.3570 1 0.4328 0.6969 0.3570 1.0473 0.4968 1.1572 0.6799 4.5767 0.6405 0.3570 0.6496 0.3570 0.3570 1.4800 1.0654 0.3570 12_13-DiHOME 12,13-DiHOME 0.7568 1.1685 1.8033 0.3825 1.3369 1.0248 0.6407 1.0023 1.4601 2.0292 1.3810 0.8716 1.0922 0.2738 1.6268 2.4199 0.8050 1.1164 0.2738 1.6577 1.7772 0.3639 0.6464 0.9582 1 0.7216 0.6179 1.5273 2.1793 0.9875 0.4842 1.7647 0.2738 0.7215 1.1178 0.7729 0.2738 1.0139 1.3575 1.3678 0.2738 1.5116 2.1302 1.7612 0.5970 0.2738 0.5788 1.1435 0.8058 0.7657 0.2738 0.3069 0.9215 0.5071 1.4038 1.1191 1.1327 0.2738 0.4213 0.8209 0.4948 0.5518 0.2738 0.6918 0.2738 1.6492 0.6072 0.5213 0.2738 0.9084 0.2738 0.2738 0.2738 1.4723 0.2738 1_2_3-benzenetriol sulfate (1) 0.3660 0.3660 1.6636 0.3734 0.3660 1.8855 0.3660 0.3660 0.3660 0.3660 0.3660 5.3392 0.3660 0.3660 0.3660 0.8080 0.3660 0.3660 1.3934 0.3660 0.3660 0.3660 0.3660 0.3660 4.5673 0.3660 0.3660 0.4912 0.3660 0.3660 0.3660 0.3660 0.3660 0.3660 0.5573 0.3660 0.3660 0.3660 0.3660 0.3660 0.3660 0.3660 9.0702 0.3660 0.3660 0.3660 0.3660 0.3660 0.3660 0.3660 0.3660 0.3660 0.3660 0.3660 0.6097 0.3660 0.3660 0.3660 0.3660 0.3660 0.3660 2.7319 3.5529 0.3660 1.0900 0.7520 0.3660 0.3660 0.8767 0.9100 0.3660 0.3660 0.3660 0.3660 0.3660 1_2_3-benzenetriol sulfate (2) 0.2143 0.0945 10.5754 4.6413 0.0945 11.1424 0.5027 0.2958 0.0945 1.2819 0.1249 28.9277 0.2100 0.6465 0.9052 10.3623 0.1522 4.2616 11.6038 2.1769 1.1108 0.0945 0.0945 2.3204 25.1705 0.3361 0.0945 3.2881 0.0945 2.1296 0.1775 0.0945 0.4761 0.0945 6.0434 0.5106 0.7302 0.3233 0.8177 0.0945 0.0945 0.3014 19.6439 0.0968 1.4834 0.0945 1.5809 0.5528 0.1946 0.6869 0.3042 0.1800 0.1394 0.9299 15.1269 1.3235 3.3175 2.6613 1.3123 0.0945 0.0945 33.1138 36.9492 0.4173 6.0234 5.2614 0.5546 0.1774 3.8990 23.0797 1.0368 1 0.3336 0.5233 0.0945 1_2-dilinoleoyl-GPC (18:2/18:2) PC 18:2/18:2 1.1067 0.9216 1.3361 1.2171 0.5910 1.2344 0.6020 1.4161 1.0590 2.0806 0.7335 1 0.7694 1.3452 1.1769 1.3909 0.6478 0.7065 0.9883 0.9843 1.2912 0.8301 0.6158 0.3886 0.7943 0.6926 0.7909 1.0892 0.6801 1.0946 0.7295 1.0215 1.0935 0.4677 0.8288 2.0405 1.0478 1.6711 0.8079 0.5610 1.3324 0.9787 0.8872 1.9480 1.2774 0.6255 0.9396 1.4204 1.0900 0.7405 1.1182 1.0209 1.1156 1.3508 1.2505 1.1122 1.0758 1.2651 0.8613 1.0201 0.6636 0.9381 1.0862 0.8578 2.0529 1.5605 1.7645 0.6534 0.9118 1.6541 0.9198 0.9808 0.8866 0.9459 0.6025 1_2-dilinoleoyl-GPE (18:2/18:2)* PE 18:2/18:2 1.3003 1.5345 2.9297 0.1953 0.1953 0.6873 0.1953 1.7765 0.1953 2.5746 0.1953 0.7216 0.1953 1 1.1326 0.1953 0.5123 0.1953 0.5328 0.5285 0.7037 0.1953 0.1953 0.1953 0.1953 0.1953 0.1953 1.7241 0.1953 0.1953 0.7601 0.1953 0.5334 0.1953 0.1953 1.4290 0.6894 6.5276 0.6670 0.1953 0.1953 0.3221 1.4345 1.8491 0.9065 0.1953 0.6586 1.2111 2.1579 0.1953 0.1953 0.5214 0.1953 0.6254 1.1378 1.2327 0.1953 0.1953 0.6760 0.1953 0.1953 0.1953 0.4142 0.1953 2.8859 1.2047 4.4177 0.1953 0.1953 1.5914 0.6994 0.1953 0.1953 0.1953 0.1953 1_2-dipalmitoyl-GPC (16:0/16:0) PC 16:0/16:0 1.0679 1.0073 1.1458 0.9639 1.0688 1.1323 0.8508 0.9725 1.2377 1.1445 1.0777 0.9468 0.9810 0.8864 0.9031 1.2281 0.8296 1.1653 1.0020 1.2800 1.1186 1.0423 0.9279 1.0793 0.9089 1.0195 0.8953 1 0.9040 1.1254 0.9537 1.1581 1.0239 1.1352 1.3368 0.7587 0.9919 1.0034 1.0832 1.0264 1.1935 0.9004 1.2269 0.9488 0.8455 1.2034 0.8225 0.8308 0.8685 0.9053 1.1415 1.0410 1.1135 0.9674 0.9094 1.1649 0.9134 1.0198 0.9634 1.1991 0.8881 0.9877 1.0327 0.9345 0.8956 0.9279 0.7011 0.8683 1.0482 0.9096 0.9354 0.9276 1.0364 1.0889 0.9154 1_2-dipalmitoyl-GPE (16:0/16:0)* PE 16:0/16:0 1.5204 2.4393 0.9601 0.4805 0.8082 0.4805 0.4805 0.9413 0.4805 0.4805 0.4805 0.7016 0.4805 0.4805 0.7878 0.5519 0.5376 0.6741 0.4805 1.4277 0.4805 0.4805 0.4805 0.4805 0.4805 1.3472 0.4805 1.5320 0.7810 0.4805 1.9230 0.4805 0.7875 1.5015 1 0.4805 1.0622 1.6262 0.4805 1.3507 0.4805 0.4805 1.9775 0.8195 0.9871 1.0903 0.4805 0.4805 0.6131 0.4805 1.3377 1.4822 0.4805 0.4805 0.4805 1.3435 0.4805 0.4805 0.9898 0.4805 1.0127 0.4805 0.6548 0.4805 0.4805 0.4805 0.4805 0.7384 0.4805 0.4805 1.1649 0.4805 0.4805 0.4805 0.4805 12-HETE 12-HETE 0.5308 0.3008 0.4133 0.6150 1.3946 2.1331 1.7998 0.9787 1.3951 0.3008 0.9603 1.1550 1.9388 1.2373 2.0268 1.9594 1.0990 1.1040 0.3008 1.7961 3.6604 3.3443 2.3192 2.1107 3.7273 2.1314 0.7571 0.3008 0.7718 0.5924 0.9167 0.6703 0.7321 0.7790 1.0717 0.8427 0.3008 0.5617 0.4850 0.7831 1.1776 0.8683 1.0213 0.7349 0.3008 0.3256 1.8962 1.1604 1.0708 0.7434 0.9352 0.8122 0.4792 0.3008 1.4914 0.6736 0.3008 0.6519 0.4397 2.4287 0.3008 1.7175 1.3882 1.9976 2.1309 1.1709 0.3342 1.0657 1.3913 0.3008 0.6362 0.4223 0.9153 0.9676 0.8793 1_3_7-trimethylurate 1,3,7-Trimethyluric acid 0.1015 1.2727 1.3865 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.8954 0.5262 0.1015 0.1015 0.1015 0.1015 1.1046 0.1015 0.1074 0.4864 0.7300 0.8212 0.1015 1.3462 0.2616 0.1015 0.1015 0.1015 0.2512 0.1015 0.3568 0.1015 0.1015 0.1015 0.1015 3.4134 0.1015 1.2562 3.7350 0.8778 2.2407 0.1015 0.1015 0.1015 0.1015 0.7774 0.4406 0.2366 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 1.6820 2.0959 5.0353 8.3768 0.3765 0.1015 0.1015 0.1462 0.1015 0.1015 1.6109 0.2725 2.5956 2.2268 0.1015 3.5738 7.6947 0.1015 0.1015 0.1015 0.1015 1_3-dimethylurate 1,3-Dimethyluric acid 0.2659 1.5618 1.1002 0.1509 0.1509 0.1509 0.1509 0.1509 0.1509 2.9169 1.1658 0.1509 0.2755 0.3832 1.0636 1.1918 0.3379 0.2972 0.3421 1.3117 2.6149 0.1509 2.7696 0.4253 0.3064 0.2136 0.1509 1.1717 0.1509 0.2776 0.1509 0.1509 0.1509 0.2519 2.4077 0.1509 1.1101 2.8937 1.0827 2.2471 0.1509 0.1509 0.1509 0.1509 0.3755 0.4409 0.8412 0.1509 0.2405 0.1509 0.1509 0.1509 0.9364 0.1509 0.7698 2.2061 3.5348 3.8000 0.2868 0.1509 0.1509 0.1509 0.1509 0.3839 2.9561 0.3863 2.0091 1.6643 0.2686 2.3018 2.1652 0.1509 0.1509 0.1509 0.3535 13-HODE + 9-HODE HODE 1.1213 1 1.3191 1.1156 0.8587 1.0516 1.1208 1.3505 1.1125 2.1058 1.1223 0.8555 1.2004 1.1173 1.4977 2.0463 1.3314 1.1409 0.6594 1.2545 1.9433 0.8872 1.1468 1.0383 1.3687 1.2167 0.6306 0.7204 1.1412 1.7076 1.1719 0.8715 0.9647 0.9633 1.7792 1.1950 0.5197 0.7619 1.0817 0.9497 0.5170 0.7529 2.0961 1.3635 0.9195 0.6698 0.9077 0.4806 1.0629 0.9833 0.8972 1.0499 1.0563 1.3217 1.1835 0.7903 0.7547 0.8548 0.9114 0.6313 0.5918 0.5893 0.7617 0.8930 32.2117 1.0093 1.3451 0.7569 0.4944 0.5507 0.6676 0.4208 0.6982 0.9214 0.7986 13-methylmyristate Isopentadecylic acid 0.9742 1.2484 1.5724 1.2843 2.0410 0.9955 1.8373 1.2017 2.1960 0.3295 0.7494 1.0526 1.6092 1.5671 0.5700 1.9878 0.9650 3.6995 0.6860 2.9865 1.4783 1.5357 1.7687 1.3550 1.7075 1.0945 0.6711 0.4274 1.0298 2.3335 1.3648 0.8607 0.9487 0.7421 3.3100 0.4077 0.8391 0.5611 1.2081 1.6023 0.5260 0.9007 2.4186 0.9846 1 0.8951 0.8986 0.5094 0.9727 0.6052 0.8805 1.0929 0.9868 1.8588 1.4702 1.3575 0.8775 1.0935 0.8000 0.5647 0.9493 1.0156 1.4432 0.4856 0.4144 0.7495 0.1935 1.1846 0.6313 0.4764 0.7947 0.5317 1.0420 1.0588 1.6754 14-HDoHE/17-HDoHE 0.2062 0.2062 0.9280 0.2062 1.1537 1.1647 0.8668 1.2888 0.9698 0.3743 1.0302 0.4902 0.2062 0.2062 1.1610 2.3904 1.3371 1.6510 0.2062 1.2712 2.9883 2.7896 0.5422 2.2689 2.1754 1.1461 0.7360 0.2062 0.2062 0.2062 0.8429 0.2062 0.2062 0.5535 1.0544 0.2062 0.2062 0.3459 0.2062 0.2062 1.1100 0.2062 0.5495 0.2062 0.2062 0.2062 1.3954 0.2062 0.2062 0.8307 0.2062 0.2062 0.2062 0.2062 0.9088 0.2062 0.2062 0.2062 0.2062 1.1086 0.2062 0.7094 1.5084 0.6318 0.9639 0.9215 0.2062 0.2062 0.2062 0.2062 0.2062 0.2062 0.2062 0.6489 0.2062 1_5-anhydroglucitol (1_5-AG) 1,5-Anhydrosorbitol 1.0992 0.9232 0.9296 0.9683 0.6915 1.1018 1.2348 0.7548 0.8191 0.9641 0.7231 0.9919 1.2286 0.4825 1.0403 0.7778 1 0.8385 0.8526 0.9676 0.6247 0.9038 1.1808 0.8760 0.8380 0.9033 0.6428 1.1119 0.8627 1.2637 1.5804 1.3858 1.0785 0.7355 0.9520 0.6746 1.2983 1.4294 0.9799 0.6574 1.0844 1.1931 0.9443 1.3000 1.2028 0.9595 1.4673 2.2725 1.5643 1.1228 1.2695 1.0193 1.3235 1.4669 1.1761 0.3599 1.2713 0.7241 0.8707 1.1710 1.0854 1.1481 0.9811 1.0424 0.9326 1.4860 0.5074 1.0336 0.6180 1.0658 0.4163 1.0537 1.4769 1.1096 0.9635 15-methylpalmitate 15-Methylpalmitic acid 1.1290 1.1973 1.1481 1.1860 1.7771 0.9240 1.6693 1.1262 1.2027 0.3065 0.7920 0.9293 1.2289 1.1286 0.6809 1.3108 0.9165 2.3623 0.7192 1.8568 1.0430 1.6679 1.6914 1.1325 1.7411 1.0190 0.5518 0.4557 0.9066 1.6295 1.6741 0.9494 1 0.9353 2.1111 0.2942 0.8374 0.4192 1.1021 1.2714 0.4141 0.7413 1.6944 0.6908 1.1295 0.9191 0.9192 0.4530 1.0111 0.7923 1.1173 1.3186 0.8233 1.7344 1.3590 1.1126 0.8730 1.0194 0.9161 0.8152 0.9547 0.8551 1.1956 0.5116 0.3628 0.9383 0.2098 1.3564 0.8463 0.3862 0.8469 0.5103 0.9857 1.1270 1.1405 16a-hydroxy DHEA 3-sulfate 3beta,16alpha-Dihydroxyandrostenone sulfate 1.3920 0.4265 1.3450 2.2983 1.3050 1.1213 1.8608 1.1539 0.7691 0.4474 0.2513 0.3520 1.9320 2.0919 0.5861 0.5578 1.5964 1.2134 0.6768 1.8331 2.1721 0.6407 0.8837 1.2085 2.6829 2.2186 0.8476 0.7461 1.6733 0.3632 2.1310 0.3732 0.7720 0.6980 0.6586 2.4615 0.7626 0.3507 1.4787 1.1565 0.7992 5.4423 0.9326 3.5253 2.8872 0.8377 1.1327 1.5105 0.6337 0.4457 1.6165 1.0705 0.5778 0.7537 1.6927 0.5519 1.1129 0.5526 0.5204 1 0.2744 0.4500 2.4046 0.8057 3.3849 1.0123 0.7688 1.9253 1.1824 1.8634 0.2295 0.9110 1.3213 0.8798 0.6903 16-hydroxypalmitate Juniperic acid 1.5249 0.7305 1.1040 1.1651 1.3037 0.8469 1.3124 1.0296 1.0304 1.5133 0.9480 1.0718 1.0334 0.7170 2.6544 1.3791 1.3617 2.2909 0.9117 1.5016 1.4892 1.0626 1.4211 1.0773 1.3003 1.2962 0.8076 1.0189 0.9914 1.6770 1.7706 1.1508 0.8214 1.8662 2.3078 0.6712 0.8857 0.5121 1.8368 0.8741 0.8316 0.7541 2.1068 1.1861 1.5163 0.9296 0.8514 0.6661 0.9644 0.8050 0.8023 0.8098 0.8042 1.5521 1.0182 0.8555 0.6179 1.1514 1.3466 0.9668 0.6765 0.5358 0.9289 0.6351 1.1836 1 0.7315 0.8035 0.6194 0.5828 0.8471 0.5788 0.6564 0.8319 1.5463 17alpha-hydroxypregnanolone glucuronide 0.1370 0.2502 0.3454 0.4699 1.6857 0.3606 0.3963 0.3658 0.1370 0.1370 0.1370 0.1370 1.6878 0.2422 0.9732 0.5686 2.0398 3.0136 1.1597 0.5468 3.0060 0.3546 0.9590 1.4701 0.1370 6.8725 0.1370 0.3915 0.4223 0.1370 0.1370 0.1370 2.5740 0.1370 0.1370 0.1370 0.1370 0.2902 2.5198 0.1370 2.0633 0.4800 0.3138 1.0482 0.8044 1.4912 2.6545 2.9273 0.7796 2.0008 0.5228 2.5945 0.3922 0.9315 1.2238 1.1291 0.2979 1.3022 0.7764 1.5785 0.1370 1.4077 1.7728 1 3.5614 2.1151 0.1370 2.8498 1.2086 0.9328 0.3426 0.6652 1.1819 0.4670 1.0840 17alpha-hydroxypregnenolone 3-sulfate 0.2194 1.1925 0.9400 0.3681 0.3765 1.1743 0.8685 0.2194 0.5788 0.2194 0.2194 0.2194 3.0166 1.1963 0.2194 0.4657 0.8976 1.3274 1.1039 2.4857 2.9535 2.1955 0.5881 0.5419 0.2194 2.6946 0.5343 0.6441 1.1884 0.3576 0.8685 0.2917 0.7584 0.2194 0.4126 0.2194 0.2194 0.7229 1 0.6167 0.8215 0.2194 1.4245 1.1955 3.5509 2.3527 2.6501 1.0697 1.6320 2.3115 0.2231 1.1087 0.6917 2.0095 0.9014 0.4877 0.2681 0.2194 0.5148 2.0221 2.1026 1.2825 3.6770 0.4959 3.0187 1.4796 1.7355 1.7994 0.8542 1.6032 0.2194 0.7307 2.1614 0.9727 0.5681 1_7-dimethylurate 1,7-Dimethyluric acid 0.4807 2.2962 1.6988 0.1877 0.2086 0.4101 0.0477 0.0477 0.1593 4.3430 2.1001 0.1508 0.7396 0.9987 1.0013 3.8459 0.5766 0.7654 1.0669 1.7740 3.6408 0.2137 4.6807 1.4105 0.5736 0.4376 0.1777 1.5092 0.1038 1.2880 0.1665 0.5450 0.1125 0.3767 5.3876 0.4911 2.2904 3.8066 2.1514 4.9930 0.0477 0.3554 0.0477 0.0831 1.6459 1.7250 1.4148 0.0477 0.3766 0.0477 0.0477 0.0477 1.4032 0.4373 4.7507 5.1654 8.5781 8.1310 1.3417 0.0477 0.0902 0.6215 0.6780 0.9898 6.2281 1.0521 1.9552 4.7075 0.5365 7.9418 10.2421 0.0779 0.0477 0.1356 0.5372 17-methylstearate Xi-17-Methyloctadecanoic acid 1.0442 0.9970 0.9323 1.1959 1.7663 0.9081 1.1416 1.0029 1.1766 0.4250 0.6822 0.8174 1.0390 1.0510 0.8100 1.2256 1.0363 2.0324 0.7426 1.4073 1.0442 2.1393 1.2793 0.9142 1.7883 1.0026 0.7314 0.7395 0.8739 1.2983 1.2201 1.0671 0.8954 1.6573 1.6824 0.7485 0.9705 0.4180 1.1355 1.3652 0.7868 0.4994 0.8631 0.7386 1.1896 0.9910 1.0670 0.7148 1 0.9786 0.9804 1.1113 0.9520 1.3788 1.2840 0.8945 0.5863 0.8482 1.0805 1.1359 1.0734 0.8146 1.2018 0.6008 0.4641 0.9156 0.6325 1.5767 0.8294 0.4498 0.9526 0.6164 1.0669 1.6286 1.0712 1-arachidonoyl-GPC (20:4n6)* LPC 20:4/0:0 0.6510 0.4946 0.5893 0.9664 1.0213 1.3168 0.8600 0.8929 1.1314 1.0140 1.1566 0.7106 1.1481 0.6038 1.1466 1.1648 0.5786 0.8988 0.6353 1.2817 1.0087 1.1217 1.4977 1.2549 0.9879 0.7284 1.1075 0.9432 0.5056 0.9465 0.9952 1.0515 1.5204 0.7099 1.0508 0.4906 0.7992 0.4172 0.8131 0.6628 1.3101 1 1.3085 0.5052 1.1771 1.3364 0.8915 0.8843 0.6323 1.4578 1.6559 1.7051 1.3535 1.2526 1.2012 1.0799 0.9984 0.8020 0.5956 1.3769 1.6252 0.6545 0.9862 1.5224 1.1717 0.9230 0.4287 1.0351 1.4215 0.6050 1.0173 1.1926 1.1789 0.7346 0.7104 1-arachidonoyl-GPE (20:4n6)* LPE 20:4/0:0 0.8967 0.7736 0.6655 0.9467 1.1023 0.9790 0.6477 1.0076 1.0144 0.9448 0.8824 1 0.9084 0.7632 1.0765 1.0908 0.9086 1.1101 0.9098 1.0742 1.0140 0.9745 1.0767 1.1028 0.9925 0.6900 0.8417 1.1574 0.8708 0.7494 1.4022 0.9910 1.2971 0.8291 1.3015 0.6165 0.8646 0.7424 1.1183 0.7564 1.0140 1.0313 1.5550 0.8222 1.2299 1.3768 0.8640 0.9845 0.7802 0.9171 1.8289 1.6678 0.8739 0.8399 1.1966 1.1981 0.9911 1.0588 0.9046 1.2396 1.0096 0.8094 1.0396 1.1607 1.5316 1.2554 0.4708 1.0673 1.2024 0.9296 1.2735 1.1746 1.1704 0.9388 1.0750 1-arachidonoyl-GPI (20:4)* LPI 20:4/0:0 1.1470 2.1548 0.8346 1.0568 0.8251 3.2040 1.3906 3.0630 1.2213 1.4871 0.7142 0.7798 0.9947 1.9602 1.2597 0.8263 0.8859 0.7566 0.7000 1.8146 0.9588 1.3646 2.1703 2.8038 0.9471 0.7452 1 0.9163 0.6578 0.9907 1.6283 1.5772 0.9617 1.0782 0.7845 0.9880 0.5994 0.7535 0.8777 1.3091 1.0393 1.3122 1.8210 0.6416 1.1972 1.1086 0.9663 0.5230 1.0831 1.0698 1.9572 1.1093 0.7322 1.4825 1.5544 1.0789 3.4082 0.6461 0.8344 1.2527 1.8924 0.9780 0.6653 0.7238 1.5886 0.8802 0.5302 1.2687 2.7348 0.7250 1.2999 0.7072 0.9856 0.7411 0.7477 1-arachidonylglycerol (20:4) MG 20:4 1.0559 0.6764 0.3872 0.6805 1.2837 1.5471 1.4255 0.3872 0.9108 0.5893 0.3872 0.6512 1.2071 0.3872 0.6056 1.6249 1.2165 1.3473 0.7098 0.6805 0.3872 1.8035 0.3872 0.9063 1.0185 0.9609 0.9591 0.3872 0.5731 0.7151 2.1621 0.3872 1.6731 0.7445 1.6343 0.5339 0.3872 0.5943 0.3872 0.6322 1.0508 0.3872 0.3872 0.3872 0.5047 0.5523 1.3104 0.3872 1.0547 1 1.8089 1.5289 1.0203 1.3333 1.3343 0.8286 0.3872 0.5784 0.3872 1.0100 0.9165 0.4455 0.6686 0.3872 1.0672 1.1170 0.3872 0.8633 0.3872 0.3872 1 0.3872 1.4990 0.3872 1.0889 1-lignoceroyl-GPC (24:0) LPC 24:0/0:0 0.8126 0.7137 0.4230 1.2491 1.0746 1.2651 0.4230 0.9774 0.9392 4.3516 0.9798 1.2015 0.4230 1.9619 1.2265 2.6704 0.5638 0.8296 0.6406 1.1289 1.6780 1.0647 1.8630 0.4350 0.4230 0.4230 0.6647 1.0487 1.5960 0.4230 0.5424 0.4230 0.6043 0.5679 0.7984 2.4635 0.6786 0.7522 0.4230 0.4230 1.2239 1.5627 1.3086 0.4230 0.4230 1.3927 0.4230 0.7794 0.7418 1.3357 1.5786 0.8572 1.0202 0.5235 0.4230 0.4230 1.0411 0.4230 1.2550 0.6269 0.7011 0.4230 1.2247 1.5850 0.6993 0.6699 3.6938 0.6217 1.1405 0.6960 0.7721 1.1598 0.5065 1.2922 0.8288 1-linolenoyl-GPC (18:3)* LPC 18:3 0.6112 0.4149 1.0667 1.0568 0.8963 1.8850 0.6075 1.4376 1.0773 0.6837 0.9088 1.0783 0.7274 0.9847 0.7532 1 0.5876 1.0241 0.6717 0.8904 1.6560 0.6914 0.8387 0.5924 0.7148 0.2626 1.1392 2.1942 0.8070 0.9575 1.0502 1.0199 1.0944 0.2930 0.7374 0.9999 0.6145 0.8165 0.8611 0.4126 0.7536 0.8374 1.3297 1.7970 1.4341 1.2476 1.0946 0.9333 1.0146 1.1652 1.4359 1.1396 1.1325 1.0797 1.6113 1.7277 1.1692 0.6827 0.3567 0.7614 0.8184 1.0471 1.0986 1.6313 1.3903 0.9747 2.1916 0.8073 1.3154 1.4339 1.0706 1.4303 1.1370 0.7768 0.9819 1-linolenoyl-GPE (18:3)* 1.0632 0.7434 1.7820 0.9600 1.1955 1.7174 0.3028 2.1594 0.9655 0.9171 1 2.1650 0.6444 1.2140 0.7837 0.5814 0.5895 0.8984 0.7825 0.9091 1.7145 0.4600 0.6504 0.5167 0.9460 0.3028 0.9386 4.2943 0.8899 0.7002 2.1683 1.4633 0.9858 0.4717 1.2656 1.4588 0.7199 2.1629 0.9987 0.4643 0.3931 0.8128 2.1524 2.9887 1.7280 1.6123 0.8418 1.4389 1.6115 0.9129 2.0662 1.5512 0.9073 1.0492 2.4296 2.7864 1.3490 0.6270 0.3028 0.8082 0.5867 0.8548 0.9614 1.1693 2.0751 1.6630 2.8829 0.5763 1.1262 3.2243 1.6476 1.5441 1.2313 0.7710 1.4707 1-linoleoyl-2-arachidonoyl-GPC (18:2/20:4n6)* PC 18:2/20:4 1.2321 0.7021 0.9041 1.3316 0.8404 1.2394 0.7823 0.9846 0.9796 1.2799 1 0.9462 0.7869 0.7584 1.1013 1.2747 0.5563 1.0687 0.9910 0.9436 0.9918 1.0227 0.9221 0.5475 0.7239 0.9376 0.8862 0.9999 1.0337 0.9450 1.0054 1.0076 1.0937 0.5741 0.8709 1.0314 1.0075 1.1782 0.8103 0.7413 1.4246 1.0710 1.0926 1.0333 1.2529 0.7709 0.8044 0.9467 0.8011 0.8517 1.3517 1.2491 1.0450 0.9792 1.1425 1.1849 0.9061 1.0579 0.9405 1.3764 1.0530 1.2550 0.8737 1.3882 1.2230 0.9646 0.8496 0.8925 1.1281 1.0486 1.1945 1.2444 1.0257 1.0238 0.7058 1-linoleoyl-2-linolenoyl-GPC (18:2/18:3)* PC 18:2/18:3 1.5741 0.9871 3.1569 1.5464 0.6460 1.8639 0.5825 3.1320 0.7990 1.1167 1.2561 1.5252 0.3460 2.5357 0.9411 1.2488 0.5372 0.5872 1.0266 1.2759 2.0459 0.8072 0.4673 0.2007 0.5140 0.5213 0.7963 2.0625 1.1147 1.3854 0.9844 1.3319 0.9803 0.3572 0.7976 1.8143 1.2722 3.6758 0.5755 0.5511 1.4032 1.3060 1.4603 4.2199 1.7661 0.9176 1 1.4752 1.6298 0.7709 1.1977 1.1566 0.9560 0.6927 1.2206 0.9795 1.0728 0.9712 0.3301 0.8382 0.5828 1.0155 0.5739 0.7844 1.1484 1.4300 4.7090 0.5686 0.8567 2.4287 0.8336 1.8510 0.8263 0.9440 0.3535 1-linoleoylglycerol (18:2) MG 18:2 1.8906 1.3642 1.3683 0.7967 0.7334 0.9657 1.8330 0.5841 0.9939 1.1995 0.8764 1 1.3367 0.6755 0.6223 0.7253 0.9614 0.8420 0.6709 0.5921 0.8236 2.0838 0.8311 1.2984 1.0219 2.0864 1.9222 1.1916 1.6686 0.7362 2.1582 0.3084 2.2061 0.6168 0.8143 0.7997 0.4362 0.8674 0.8453 1.8007 0.8609 0.7310 0.8947 0.9097 0.7581 1.0258 2.7929 0.9268 1.2215 1.2942 2.3768 2.2575 1.3802 3.1982 1.3406 1.0018 0.8519 1.0698 0.8516 1.6477 2.1636 0.4980 0.7932 0.8310 1.7997 1.8600 1.1022 2.2541 2.2390 1.3615 1.0539 0.6665 1.5527 0.5925 0.5739 1-linoleoyl-GPA (18:2)* LPA 18:2/0:0 0.9772 1.6932 0.8370 0.9889 0.3892 1.5835 0.4721 2.8748 1.8662 0.3892 0.3892 0.3892 0.6585 1.3415 1.2242 1.4012 0.8515 1.1671 0.7119 1.6313 2.8508 1.7362 1.1702 1.0921 1.4793 1.6213 1.5400 0.3892 1.7285 0.3892 0.3892 0.8068 1.0702 0.4538 0.8764 1.0628 0.3892 3.7701 0.8516 0.5659 0.3892 0.9958 1.0302 1.0162 0.3892 1.0213 0.5457 0.9258 0.3892 0.7023 0.6174 0.7979 1 1.7934 0.3892 0.3892 0.6714 1.1555 0.3892 0.6167 0.6143 0.3892 2.6194 0.8321 0.3892 1.8845 1.6949 0.3892 0.8401 0.9984 0.3892 0.4016 0.6704 0.6401 0.3892 1-linoleoyl-GPC (18:2) LPC 18:2/0:0 0.6477 0.6513 0.9768 1.0303 0.8504 1.3519 0.6012 1.4575 1.1163 1.5740 0.8586 0.7535 0.9991 1.1452 1.0945 1.4436 0.7145 0.7828 0.7853 1.1115 1.3280 0.8920 0.9041 0.7623 0.9646 0.4708 1.0084 1 0.5381 0.9579 0.7557 0.9207 1.2356 0.5762 0.9563 1.3862 0.7469 0.7951 0.7332 0.6511 1.0442 0.8561 1.1024 1.2568 1.2125 1.2308 1.1059 1.1075 0.9480 1.0835 1.3533 1.1436 1.4058 1.2890 1.1534 1.1016 1.1841 0.8884 0.6093 0.9394 0.9247 0.6708 1.3062 1.0563 1.9094 1.2276 1.4799 0.8369 1.2299 1.1237 0.8498 1.0352 1.0347 0.8362 0.7692 1-linoleoyl-GPE (18:2)* LPE 18:2/0:0 0.7630 0.9093 1.2306 0.8909 0.8870 1.1732 0.4345 1.6962 0.9999 1.8978 0.6332 1.1837 0.7973 1.2214 1.0881 1.4324 0.8349 0.8036 0.7860 0.8711 1.2464 0.6155 0.7111 0.5737 0.8392 0.3375 0.7104 1.7607 0.7454 0.6501 1.2899 0.7662 1.0951 0.7133 1.2238 1.5040 0.7330 1.2438 0.9121 0.6672 0.6873 0.7799 1.4922 1.7807 1.5749 1.2661 1.0521 1.1947 1.1816 0.8581 1.7848 1.3004 1 1.1695 1.3213 1.6898 1.1347 1.0382 0.7416 0.9189 0.6994 0.5558 1.2153 0.9101 3.0425 1.7850 1.5619 0.7897 1.0082 1.6349 1.0942 0.8681 0.8982 0.7016 1.1369 1-linoleoyl-GPG (18:2)* LPG 18:2/0:0 1.0017 1.0653 1.1099 0.8621 0.9110 1.1308 1.2264 2.1180 1.2829 1.4011 0.7184 0.5524 0.6171 1.7003 1.0131 0.7372 1.0761 0.5329 0.8986 1.5348 1.3343 0.7818 0.7187 0.9910 0.7668 0.8275 0.8361 1.0609 0.6847 1.2242 1.6924 1.2113 0.5126 0.4140 0.4140 0.9881 0.4971 0.7914 1.3820 0.9545 0.7483 0.8198 1.8399 1.1714 0.6865 0.7048 1.1256 1.0214 1.3901 0.7305 0.9811 1.7738 0.9226 0.9472 1.4713 1.2174 1.9506 1.3922 0.6889 1.0690 1.2253 1.0776 0.7895 0.4140 2.1781 1.2712 0.6696 1 0.8039 1.2017 1.2140 0.6717 1.0686 0.4328 0.5644 1-linoleoyl-GPI (18:2)* LPI 18:2/0:0 1.2324 3.2308 1.3733 1.0170 0.9735 2.8660 1.1506 3.3399 1.4779 2.9159 0.8103 0.8336 0.5592 3.2641 0.9520 1.1415 0.9754 0.8124 0.8287 2.4211 0.7671 0.9603 1.4287 2.4150 1.1361 0.8201 0.7102 1.1275 0.9483 0.4894 1.6229 1.8697 0.4703 1.1849 0.3517 1.4061 0.7013 1.1294 0.6124 0.8222 1.1970 0.8347 3.5682 1.0836 1.0562 0.7456 0.9636 0.6047 1.1509 0.9957 1.0846 0.7136 0.5979 1.6241 1.9976 1.0068 3.2919 0.5407 0.9031 1.3907 1.5595 0.9602 0.5235 0.5572 2.0108 0.7456 1.6262 0.7670 1.5234 1 1.0563 0.3809 0.9007 0.5814 0.5063 1-methylhistidine 1-Methylhistidine 0.8170 0.6537 0.6503 0.7950 1.3346 1.4152 1 0.6690 1.3116 1.2103 1.1728 0.6033 1.1085 0.4662 0.8845 0.6744 0.6748 0.9997 0.7621 0.9090 0.6843 1.0424 0.7256 0.9446 1.0225 0.6881 1.0388 0.7123 0.8978 1.0825 0.7761 0.7999 1.3723 0.7901 1.2224 1.1388 0.7814 0.9459 1.3182 1.0534 1.1773 0.7339 0.8031 0.8341 1.1483 1.0116 1.5501 1.6938 0.8992 0.9643 1.3823 1.0981 1.3651 1.5664 1.3072 1.0044 0.8561 1.3220 1.3666 1.3666 0.8110 1.1940 1.4039 0.8077 0.8310 0.7813 1.1424 0.8014 1.2302 1.0210 0.9673 1.1984 0.9675 1.3899 1.3220 1-methylimidazoleacetate Methylimidazoleacetic acid 0.6607 1.0778 0.9804 0.8901 1.2706 1.1098 1.2102 0.7796 0.8634 1.3292 1.7550 1.0411 1.0702 1.0290 1.1481 1 0.7581 0.9610 1.3313 1.9242 0.7311 0.6906 0.9464 0.6400 1.1546 0.5497 0.7816 0.6626 1.3056 0.9349 0.9381 0.9594 0.7669 0.6201 1.4790 1.0731 0.9601 1.0987 1.2239 0.9183 0.4879 0.8797 0.7565 0.9685 1.4735 1.5136 0.9101 1.3048 0.9238 1.0937 2.2638 0.8820 1.2007 1.0163 1.2949 0.9492 0.8958 0.9810 0.8849 1.2682 1.3828 0.6656 0.8109 1.3516 0.9616 1.9387 1.2225 0.9901 0.7385 1.3389 1.0841 1.0119 1.1330 1.1569 1.4438 1-methylnicotinamide 1-Methyl nicotinamide 1.8166 1.6244 2.4428 1.0507 0.7574 1.3618 0.5148 0.7734 2.9704 0.9030 0.6381 0.6069 0.6076 1.1173 0.5902 1.4567 0.7860 1.4705 0.2777 1.8090 0.8867 1.1734 1.2904 0.6683 0.3651 1.8227 0.7319 1.1548 2.1524 1.4122 1.0239 1.0304 1.0523 0.9606 0.8351 0.6278 1.1622 1 1.3291 1.5976 0.4246 1.2923 1.1700 0.7579 0.8757 0.5655 1.0668 1.1426 0.8191 0.9670 1.1505 0.8714 2.7755 1.1914 0.8818 1.1481 1.1962 0.9666 1.0852 0.7166 0.6809 0.8988 1.2292 0.4078 0.4904 0.8363 1.0092 0.7833 1.6143 0.5477 0.8152 0.6536 0.8968 1.2345 1.3716 1-methylurate 1-Methyluric acid 0.4409 2.0305 1.8745 0.5903 0.4673 0.8091 0.5285 0.1393 0.4509 5.6546 3.4232 0.3952 1.1846 1.8660 3.0155 2.1458 0.7668 0.8506 0.9219 1.5511 5.6932 0.5985 5.1465 0.9615 1.0248 0.4165 0.4549 2.7282 0.3652 1.6255 0.4881 0.5436 0.4936 0.1393 5.7287 0.4710 2.8060 3.5224 4.9007 5.1580 0.1393 0.5523 0.3100 0.3423 2.7476 2.7540 2.4943 0.4108 0.7230 0.5483 0.4548 0.3757 3.7443 1.0453 4.6444 7.0714 7.0999 14.7280 1.4569 0.3469 0.2731 0.5843 2.3334 0.9459 13.7519 1.3319 7.3324 5.5472 0.9752 10.9165 5.7105 0.5667 0.1393 0.3799 0.9585 1-methylxanthine 1-Methylxanthine 0.1921 1.0177 1.1248 0.1921 0.1921 0.1921 0.1921 0.1921 0.1921 1.7469 0.8328 0.1921 0.5353 1.0880 1.5605 1 0.5711 0.3871 0.4548 0.6506 2.7014 0.1921 2.6682 0.8532 0.5288 0.2709 0.2216 0.9877 0.1921 0.6437 0.1921 0.2127 0.1921 0.1921 2.6591 0.1921 1.0060 1.9531 2.5927 2.2841 0.1921 0.1921 0.1921 0.1921 0.7969 0.9393 0.7101 0.1921 0.1976 0.1921 0.1921 0.1921 1.2878 0.2982 1.7441 2.2919 5.0057 5.7692 0.1921 0.1921 0.1921 0.2596 0.7786 0.1921 5.5705 0.7594 2.2639 1.9805 0.1921 5.3952 1.7826 0.1921 0.1921 0.1921 0.1921 1-oleoyl-2-linoleoyl-GPC (18:1/18:2)* PC 18:1_18:2 1.0214 0.7263 0.8183 1.1202 0.8820 0.9466 0.7818 1.8835 0.7009 1.5636 0.8229 1.1705 1.1507 1.9946 1.3672 1.1463 0.9994 0.9470 1.1004 0.7847 1.6685 0.7790 0.8859 0.6118 0.7326 0.7650 0.8527 0.7587 0.9520 1.0617 0.5859 1.1777 1.0244 0.9868 0.8758 2.9803 1.1059 1.3491 0.8892 0.8794 0.9959 1.2162 1.0465 1.2912 0.9514 0.9286 0.7516 1.4500 1.1434 1.0356 1.1053 1.2181 0.8600 1 1.0825 0.8720 1.6667 0.9802 0.7296 0.6771 0.7233 1.2083 1.2384 1.0925 2.2033 1.2344 3.1398 0.6472 1.3278 0.9150 1.1604 1.5268 0.9005 1.3041 0.7232 1-oleoylglycerol (18:1) MG 18:1/0:0/0:0 0.9005 1.9794 0.9995 0.7700 0.8161 2.2801 1.1837 0.3127 1.6727 0.4966 1.1814 1.4609 1.1394 0.3112 0.7933 0.7492 1.1880 1.4811 1.1524 1.4174 0.5998 1.0456 2.2759 0.3189 0.7771 0.9916 0.8220 1.7271 2.0566 0.6183 3.0969 0.3112 1.2417 1.4330 0.8581 0.6299 0.8288 1.0092 1.6095 1.8908 1.0201 0.5073 2.3637 0.4647 1.0146 0.9730 2.3857 0.4856 0.6846 0.9208 2.3245 1.1440 0.8835 0.4278 1.1358 1.5839 0.5816 1.1512 0.8876 0.9417 5.8748 0.4636 0.4368 1.1032 1.3360 1.6036 0.9275 1.3488 0.4378 0.6322 5.1956 0.5993 0.7762 0.4383 1.0005 1-oleoyl-GPC (18:1) LPC 18:1/0:0 0.6291 0.6137 0.8439 0.9840 1.0382 1.1647 0.6779 1.4430 1.1468 1.1931 0.8345 0.8752 1.0235 1.1492 1.1401 1.5194 0.7468 1.0428 0.6769 1.1066 1.5488 0.9337 1.1454 0.8333 0.8114 0.5131 0.8925 1 0.6761 0.8282 0.7479 0.8949 1.3579 0.6678 1.1485 1.3934 1.0403 0.7055 0.9298 0.8365 0.8740 0.9990 1.3712 0.9347 1.3363 1.4535 1.1073 0.9895 0.8647 1.2774 1.3468 1.2357 1.3211 1.1307 1.0178 1.0598 1.2078 0.8886 0.6429 0.9217 0.9428 0.6725 1.4132 1.3802 1.8238 1.2093 1.5193 0.9213 1.6708 0.7685 1.0171 1.1280 0.9601 0.9412 0.9450 1-oleoyl-GPE (18:1) LPE 18:1/0:0 1.0020 1.0482 1.2504 0.9930 1.0595 0.9405 0.4994 1.5477 0.9421 1.5431 0.6258 1.1499 0.7204 0.9003 1.3771 1.6417 0.5646 0.9769 0.5584 0.9489 1.7810 0.6671 0.8573 0.5616 0.7489 0.5029 0.6725 1.2241 0.6900 0.4473 1.1197 0.6828 1.0117 0.8877 1.0917 2.2173 1.5417 1.4016 0.9805 0.8709 0.7487 0.7709 1.6883 1.1680 1.2599 1.1314 0.8948 1.1944 0.9730 0.9992 1.7012 1.4250 0.9402 0.9540 1.3238 1.6906 1.0016 0.7609 0.8480 1 0.9485 0.5892 1.2405 1.1777 4.1532 1.6924 2.4432 0.7827 1.6157 1.0363 1.4187 1.0146 0.9350 0.8735 1.0088 1-oleoyl-GPG (18:1)* LPG 18:1/0:0 0.9027 1.4343 0.7772 0.7183 1.3328 0.8934 1.0380 2.0794 1.5668 1.3108 0.6574 0.7810 0.8290 1.8985 0.5036 1.6191 0.7915 1.0917 0.6845 2.7677 1 1.5506 1.1832 1.6372 0.5809 0.9056 0.7913 0.9158 0.8688 0.6092 0.9401 1.9334 0.5036 0.6799 0.5036 1.0846 0.9690 0.8990 1.2040 1.5526 0.6342 1.2334 2.3581 0.7869 0.9489 0.7396 0.8560 0.7830 1.1177 0.5364 1.1197 1.1523 1.3133 0.5602 1.1039 1.2999 2.4960 1.0968 0.9157 1.4283 1.1293 0.9961 1.0483 0.8349 2.4195 1.1834 0.6577 0.7473 2.2365 0.6901 1.0674 0.9033 1.0267 1.0006 0.9473 1-oleoyl-GPI (18:1)* LPI 18:1/0:0 1.0678 1.5868 1.1413 0.9762 0.7713 1.4086 1.1052 4.5483 1.8089 1.9239 0.6003 0.9746 0.4761 2.1827 1.4711 1.7750 0.7027 1.1643 0.5899 3.7161 1.1654 1.1449 1.8074 3.0333 0.5952 0.6446 1.1225 1.1661 0.8165 0.6370 0.9475 1.4689 0.6891 0.8425 0.4194 3.8005 2.0126 1.6232 0.9194 1.2463 1.7435 1 3.3606 0.9434 0.9984 0.6631 0.8540 0.7029 0.9022 0.8444 0.7828 0.6919 0.6124 1.0149 1.5935 1.2243 4.3136 0.5412 1.2732 0.7744 2.0787 0.9480 1.0438 0.8373 3.2118 0.8678 2.9748 0.9200 4.4537 0.7093 1.8509 0.6641 0.7891 0.8536 0.5051 1-palmitoleoylglycerol (16:1)* MG 16:1 1.3133 0.5397 1.1596 0.5397 1.5938 0.5397 1.0010 0.5397 2.5094 0.5397 0.5397 1.1174 2.5910 0.5397 0.5397 0.5397 1.5277 1.8035 0.5397 0.5397 0.5397 0.5397 1.2459 0.7784 0.5397 0.5397 0.5397 1.6621 0.6125 0.5397 3.4796 0.5397 0.5397 0.5397 0.5397 0.5397 0.6801 0.5397 0.5397 0.8132 0.9897 0.7099 0.5397 0.5397 0.5397 0.5397 2.0958 0.5397 0.5397 0.9399 2.0037 0.9990 1.4074 0.9777 0.5397 1.4451 0.5397 0.5397 1.5512 1.0186 0.9432 0.5397 0.5397 1.1123 0.7357 0.6993 0.5773 0.9975 0.5397 0.5397 0.9166 0.8137 0.9436 0.8120 0.5397 1-palmitoleoyl-GPC (16:1)* LPC 16:1/0:0 0.7789 0.8697 1.1301 0.8452 1.4886 1.3245 0.6821 1.0235 1.4101 0.9299 0.7131 1.2129 1.4639 0.8211 0.6540 0.9033 0.8669 1.3768 0.7520 1.1636 1.2718 0.7062 1.2462 0.8432 0.7428 0.3915 0.6877 1.3633 0.8258 0.9481 1.0766 1 0.9966 0.6187 1.1396 0.6866 0.7558 0.7540 0.8822 0.6525 0.7296 0.9811 1.9863 1.0027 1.9926 1.6196 1.4490 0.7275 1.2203 1.3992 1.6313 1.3838 1.3774 1.0449 1.1719 1.3179 1.1115 0.9321 0.6304 1.1531 0.8768 0.6582 0.9531 1.8511 1.4651 0.7630 0.6033 1.3152 1.4945 0.7963 1.1344 1.0537 1.0216 0.7170 1.1903 1-palmitoyl-2-arachidonoyl-GPC (16:0/20:4n6) PC 16:0/20:4 1.1476 1 1.1220 0.8931 1.0027 1.0671 0.9279 0.7760 1.1628 0.8956 0.9462 0.9078 0.9689 0.6594 0.9540 0.9407 0.7873 1.2010 0.8263 1.2976 0.9050 1.0915 1.0201 1.0300 0.9049 1.2371 0.8773 0.9633 1.3110 1.0384 1.2263 0.9899 1.0681 1.1305 1.1431 0.7368 1.1004 1.1204 0.9716 1.0989 1.2264 1.0037 1.0841 0.8410 0.9494 0.9611 0.8553 0.8218 0.7694 0.9818 1.3026 1.0690 0.9965 0.9550 1.0567 1.0142 0.8896 1.0769 1.0837 1.5159 1.0944 0.9675 0.7968 1.0480 0.9407 0.8414 0.5429 1.0204 1.1031 0.8981 1.1131 1.0635 1.1008 0.9999 0.9484 1-palmitoyl-2-arachidonoyl-GPE (16:0/20:4)* PE 16:0/20:4 2.0210 2.3028 1.9602 0.6032 1.3003 0.8697 0.8607 0.7753 1.4441 0.8011 0.6201 1.1458 0.6005 0.7023 1.2038 0.9088 1.4391 1.5334 0.7492 2.2758 0.8429 1.1226 0.9405 1.1148 0.7330 2.5030 0.4681 1.3945 1.2615 0.3430 1.8166 0.5937 1.6969 1.6419 1.2541 0.5287 2.0846 2.9430 1.5971 1.7623 0.8587 1.3617 2.6953 0.7265 1.0596 0.7540 1.0195 0.7090 1.0820 0.5378 1.8134 1.1343 0.7028 0.5307 1.1339 1.6982 0.6484 0.6116 1.4244 1.5794 1.1384 0.5244 0.6867 0.9771 0.8618 0.9172 0.5218 1.2524 1 0.4355 1.7949 0.4748 0.5940 0.6409 0.7858 1-palmitoyl-2-arachidonoyl-GPI (16:0/20:4)* PI 16:0/20:4 1.0333 0.8531 2.1263 1.0311 0.4969 1.3309 0.7023 0.8100 1.2189 1.1113 0.5962 1.2750 0.6867 0.6072 1.2444 1.0529 0.8303 1.4339 0.8146 1.2883 0.8535 1.1425 0.5334 0.6975 0.5512 1.5497 0.6784 2.2613 1.2437 0.7509 1.6813 0.5735 0.9719 1.0234 1.4782 0.6712 1 1.6926 1.3047 1.2852 0.9611 0.8910 0.9674 0.8345 1.2302 0.9172 1.1346 0.6604 1.3311 0.7124 1.4048 1.2323 0.6876 1.1367 1.5091 1.8102 0.6466 0.7346 1.1943 1.3866 0.9298 0.8134 0.6999 1.2519 1.2920 0.7537 0.2728 0.9461 1.0691 1.3055 1.5838 0.7418 0.6614 0.6565 1.1266 1-palmitoyl-2-gamma-linolenoyl-GPC (16:0/18:3n6)* PC 16:0_18:3 0.7048 0.5655 1.2266 1 0.9204 1.5764 1.0318 0.9640 1.4949 0.7410 0.7664 1.3723 1.0896 0.4087 0.5878 0.6609 0.6382 1.8287 0.6992 0.9104 1.1889 0.6819 0.8154 0.6366 0.3846 0.6336 0.8636 2.6006 1.7560 1.2384 2.1483 1.1015 0.8734 0.4195 0.5300 0.9051 0.7706 1.0949 0.8247 0.5074 0.7953 1.0030 1.1583 1.5567 1.5426 0.7928 1.0190 0.7252 1.2278 0.8268 1.4647 1.3225 0.7633 0.9548 1.7270 2.2715 1.3699 1.1615 1.0779 1.3623 0.7207 1.7635 0.6735 2.0114 1.3479 0.7032 0.6979 1.0379 0.9183 1.6482 2.2127 1.0973 1.0123 0.7724 1.3652 1-palmitoyl-2-linoleoyl-GPC (16:0/18:2) PC 16:0/18:2 1.0942 1.0576 1.3268 0.9326 0.9371 1.0946 0.8470 1.0598 1.1789 1.1964 0.8514 0.9980 0.9796 1.0022 0.8791 1.0593 0.8826 1.0585 0.9171 1.3149 1.1088 1.0616 0.7666 0.8243 0.9265 0.9972 0.8542 1 1.1595 1.0748 1.0687 0.9543 0.9793 1.0298 1.0345 1.1645 0.9499 1.2585 0.8954 0.9776 1.1437 0.9245 1.0246 1.2664 0.9621 1.0464 1.0764 0.9320 1.0447 0.8966 1.1937 0.8723 1.0286 1.0902 1.0449 1.0096 1.0850 1.0855 0.9393 1.2621 0.8162 0.8765 0.8829 0.8747 1.1369 1.0530 0.9178 0.8621 0.9552 1.1265 0.9749 0.9506 0.9698 0.9043 0.9482 1-palmitoyl-2-linoleoyl-GPE (16:0/18:2) PE 16:0/18:2 2.6147 3.9557 4.7138 0.6147 1.1818 1.0407 0.6985 1.0340 1.6778 1.3426 0.5083 1.4749 0.5520 0.9652 0.8698 0.8180 1.3749 1.3096 0.8631 2.5020 0.8933 0.8817 0.5336 0.6920 0.7167 2.4310 0.3863 1.8843 1.2330 0.3409 1.9253 0.5749 1.4843 1.6669 1.0051 1 2.1679 5.2589 1.4177 1.6967 0.6322 0.9489 3.0010 1.5227 1.0184 0.6528 1.4777 0.8077 1.6653 0.4742 1.9754 0.7928 0.8241 0.8073 1.2306 2.2350 0.7419 0.6030 1.3377 1.4139 0.6793 0.4002 0.6262 0.6402 1.0898 1.2670 1.4063 0.9359 0.6503 0.9895 1.4101 0.3493 0.4564 0.4637 0.9244 1-palmitoyl-2-linoleoyl-GPI (16:0/18:2) PI 16:0/18:2 1.1345 1.9652 3.5787 0.7138 0.6768 0.9056 0.9762 1.6393 2.2069 1.6523 0.5138 0.0859 0.1486 1.1199 1.2535 0.9264 1.0946 0.9710 1.3311 1.7345 0.0859 0.3889 0.0859 0.5792 0.7019 2.2865 0.3079 2.3809 2.3384 0.3440 2.6478 0.8830 0.8698 1.8959 1.1704 1 1.5143 2.4807 0.8138 1.1253 1.2820 0.6197 2.3027 1.3518 0.8424 1.0070 1.1022 0.7477 1.9659 0.5291 0.7930 1.0144 0.3639 0.9689 2.7136 3.0005 0.3750 0.4489 1.0775 1.3825 0.7281 0.9864 0.4244 0.9576 1.8646 0.8243 0.0859 0.5484 0.6114 1.0482 1.0465 0.3367 0.2783 0.0859 1.0954 1-palmitoyl-2-oleoyl-GPC (16:0/18:1) PC 16:0/18:1 1.1123 1.0604 1.2774 0.8731 1.0777 1.0729 0.9427 1.0195 1.3293 0.7817 0.7722 1.0581 0.9199 0.8658 0.8389 1.1056 0.8868 1.3100 0.7297 1.2841 1.0576 1.0785 0.9752 0.8232 0.7470 1.1963 0.8036 1.1024 1.3228 0.9099 1.1171 0.8377 1.0671 0.9980 1.2672 0.9846 1.2643 1.2407 1.0757 1.1739 0.8207 1.0327 1.2976 0.9353 1.1302 1.1618 1.1107 0.6688 0.9694 0.9554 1.1707 0.9474 0.9468 0.8591 0.9622 1.1387 0.9236 0.8737 0.9444 1.1653 0.8389 0.8017 1 1.0866 1.0260 0.8600 0.7884 1.0426 1.2293 0.7429 1.1400 0.8637 0.8400 0.9069 1.0915 1-palmitoyl-2-oleoyl-GPE (16:0/18:1) PE 16:0/18:1 2.8247 3.6177 3.0551 0.5976 1.2469 0.8171 0.9510 0.8345 1.6954 0.7158 0.4988 1.6601 0.6600 0.6352 1.1636 0.9202 0.8811 1.3965 0.6459 2.1451 0.9393 0.9954 0.7580 0.7645 0.6924 3.0373 0.4354 1.6544 1.2240 0.2427 2.4957 0.5008 1.2259 1.7215 1.1431 1.0256 3.9751 3.7964 1.5555 2.2611 0.7467 0.9908 2.8281 0.9608 1 0.6119 1.4098 0.6506 1.4205 0.5957 2.0817 1.0505 0.6323 0.5923 1.3127 2.8333 0.6749 0.5356 1.8341 1.9208 1.0892 0.4862 0.6307 1.0135 1.0902 1.1471 0.8468 1.1391 0.8433 0.5261 2.1249 0.4594 0.5040 0.6612 1.0285 1-palmitoyl-2-oleoyl-GPI (16:0/18:1)* PI 16:0/18:1 1.2824 1.2808 2.3997 0.8114 1.0612 0.6429 0.8105 0.9262 2.3246 1.0407 0.4978 1.2011 0.4274 0.5322 1.1070 1.3896 0.6654 1.6041 0.6889 2.0819 1 1.2854 0.4582 0.7526 0.4044 1.6756 0.6590 1.8465 1.6905 0.4660 1.7443 0.6428 0.8325 1.0773 1.1188 1.5876 2.9825 2.0652 1.2735 1.6096 1.1435 0.6894 2.7732 0.9590 1.1004 0.4145 1.1253 0.3125 1.2542 0.3231 0.6500 0.6774 0.6271 0.8987 1.1859 1.9849 0.6700 0.6002 1.2164 1.3455 0.7471 0.6729 1.2114 0.9374 1.8781 0.6761 0.9734 0.8074 1.2756 0.6957 1.5861 0.5388 0.4945 0.8902 1.1836 1-palmitoyl-2-palmitoleoyl-GPC (16:0/16:1)* PC 16:0/16:1 1.8267 1.2260 2.3059 0.9992 1.4497 1.2043 0.9728 0.6590 1.9402 0.5898 0.5999 1.8657 1.1525 0.7784 0.4343 0.6911 1.0365 1.8292 0.6637 1.5054 1.0531 0.7746 0.8759 0.8337 0.5449 1.2213 0.7310 2.0563 1.7341 1.1136 2.3475 0.8209 0.7532 0.6924 1.7595 0.8457 1.6950 1.9501 1.4474 1.0126 0.4962 1.0364 2.3649 1.0597 1.8125 0.7930 1.5659 0.3820 1.4500 0.7776 1.1729 0.8808 0.9765 0.7308 1.0550 1.9654 0.8989 0.5632 1 1.2459 0.6423 0.8132 0.7782 1.4429 0.9585 0.4747 0.4432 1.3705 1.0535 0.6746 1.6488 0.6030 0.7448 0.5889 1.6334 1-palmitoyl-2-stearoyl-GPC (16:0/18:0) PC 16:0/18:0 0.8292 0.8153 0.8756 0.8796 0.9634 1.2794 0.6704 1.0375 1.2668 1.0566 0.9405 1.0058 0.8544 0.8732 1.1524 1.1404 0.7187 1.1240 0.9285 1.1428 1.1108 1.0824 0.8342 1.0154 0.8822 0.7712 1 1.1019 0.9554 0.9453 1.1118 0.8911 0.9952 0.7972 1.0979 1.0001 0.9287 0.9149 0.7960 0.8085 1.2253 0.9629 0.9479 1.0552 0.8970 1.2910 0.8566 1.0423 0.9231 0.8966 1.3161 1.1197 1.1115 1.0236 1.1927 1.2694 1.0209 1.1426 0.8700 1.3365 1.0645 0.9940 1.1556 1.0030 1.1997 0.9681 0.6526 0.8344 1.2256 1.0610 1.0628 1.0276 0.8506 0.9734 0.9170 1-palmitoylglycerol (16:0) MG 16:0/0:0/0:0 1.1013 1.0036 1.1709 0.7237 0.9194 3.4398 1.1928 1.3235 1.1002 0.8322 0.9224 1.0660 1.1286 0.5701 0.7818 1.2776 1.0493 1.2445 0.7098 3.9848 0.8028 1.5257 0.7152 2.0438 0.9256 1 0.8154 0.9511 0.5701 0.7574 2.0943 0.5759 0.8943 0.5701 0.9963 0.7487 0.7602 0.9154 0.9428 1.8265 0.5999 1.3612 1.2113 0.7805 0.5701 1.0051 1.4120 0.6713 1.2081 1.1228 1.5373 1.3144 1.1213 1.2619 1.4079 1.1370 0.5701 0.7282 0.9520 1.1038 1.3416 0.6623 1.0986 0.9373 0.9914 1.1090 0.9473 1.0701 0.9467 0.8787 0.9121 0.6320 0.9297 0.8628 1.2996 1-palmitoyl-GPC (16:0) LPC 16:0/0:0 0.7571 0.9201 1.0138 0.8397 0.9620 1.1198 0.7149 1.1158 1.0980 0.9749 0.8654 0.8851 0.9973 0.9610 0.9451 1.0397 0.8059 1.1079 0.8301 1.1167 1.0452 0.9563 1.0065 1 0.8723 0.6897 0.8772 1.1863 0.8805 0.8511 1.0645 0.8144 1.1201 0.8508 1.0310 0.9022 0.8908 0.8273 0.8265 0.8960 1.0987 0.8979 1.1038 0.9972 1.0784 1.3566 1.1594 0.9754 0.9488 1.1371 1.3077 1.0950 1.1549 1.1738 1.0687 1.0805 1.0383 1.0467 0.7509 1.1716 1.1368 0.7907 1.0371 1.2404 1.2060 1.1052 0.8115 0.9718 1.1441 1.0212 0.9831 1.0769 0.9988 0.8646 1.0460 1-palmitoyl-GPE (16:0) LPE 16:0/0:0 1.2147 1.4744 1.3353 0.5975 1.1465 0.8985 0.3884 1.2590 1.3590 0.9187 0.7321 0.9270 0.7242 0.9897 0.8782 1.0285 1.1240 1.1956 0.7931 1.5397 1.0500 0.8707 0.9206 0.9969 0.8123 0.9465 0.7382 1.5369 1.0624 0.5240 1.2012 0.6214 1.2709 1.0640 1.3861 0.5888 1.2475 1.2792 1.0918 1.2638 1 0.8754 1.8953 0.8365 1.1409 2.3912 0.8077 0.7606 0.7335 0.9009 1.5134 1.2441 1.0701 0.7562 0.8649 1.4301 1.0106 0.7857 0.6095 1.0695 1.0458 0.4911 1.3293 1.0063 0.9523 1.1340 0.6291 1.0574 1.2723 0.8670 1.0277 0.8195 0.7644 0.6807 0.9793 1-palmitoyl-GPG (16:0)* LPG 16:0/0:0 0.4548 1.1354 1.5246 0.6027 0.8580 0.6591 0.4548 1.1991 0.4548 1.1035 0.4548 0.7270 0.4548 1.1109 0.4548 0.9284 0.7076 1.0004 1.1420 1.3890 0.5196 0.8341 0.6715 1.2951 1.1860 0.4548 0.5953 1.0299 0.4548 0.4548 1.5952 0.6742 1.1819 0.4548 0.4548 0.5139 0.8107 0.6425 2.1135 0.4548 0.4548 0.8511 1.4974 0.8081 1.1571 0.6494 0.6246 0.4617 1.2031 0.6677 1.1440 1.2436 0.8407 0.4548 1.2564 1.1762 1.4925 0.4548 0.8530 1.2493 1.7786 0.4548 0.8587 0.9996 1.1467 1.1720 0.4548 1.4588 1.9228 0.7650 0.7557 0.4548 0.7611 0.5914 1.1457 1-palmitoyl-GPI (16:0) LPI 16:0/0:0 0.2304 1.7784 0.2304 0.3739 0.2304 2.6886 0.6238 1.8700 2.4455 1.8908 0.4773 0.6369 0.2304 2.7103 0.6336 0.2304 0.2304 1.3998 0.2304 5.5848 0.4293 1.3370 1.7274 4.9071 0.2304 0.7321 1 1.1238 0.7132 0.2304 0.9132 1.5199 0.2840 0.2304 0.2304 0.8346 2.0312 0.6530 0.6842 0.8778 1.4633 0.5803 6.0265 0.2304 0.2304 1.3349 0.8511 0.2304 0.7229 0.2304 0.2304 0.3531 0.2304 1.7250 1.0132 1.4610 2.8920 0.2304 0.2304 0.2304 1.4349 0.2304 0.2304 0.2304 0.2304 0.5188 0.2304 0.2304 3.8039 0.2304 0.7819 0.2304 0.3351 0.2304 0.3697 1-stearoyl-2-arachidonoyl-GPC (18:0/20:4) PC 18:0/20:4 0.9287 0.8030 0.8306 0.9912 0.9739 1.0540 1.0025 0.8041 1.0590 1.1026 1.0130 0.8837 0.8771 0.7182 1.0672 1.0846 0.8209 0.9907 0.8957 1.0763 0.9083 1.1585 1.0643 1.0273 0.9862 1.1175 0.9641 0.9820 1.0934 1.0335 1.1444 1.0464 1.0167 0.9769 1.0147 0.7616 0.8591 0.8642 0.8174 0.8990 1.3316 1.1264 0.8739 0.8593 0.9537 0.9676 0.8440 0.9629 0.7899 1.0328 1.2079 1.1113 1.0275 0.9275 1.1709 1.0421 1 1.1058 1.1166 1.5540 1.1414 1.0358 0.8112 1.1073 0.9345 0.8953 0.5160 0.9105 1.0343 0.9817 1.1782 1.1612 1.0964 1.0763 0.8921 1-stearoyl-2-arachidonoyl-GPE (18:0/20:4) PE 18:0/20:4 1.3732 1.4908 1.2976 0.6051 1.0234 0.9078 0.8875 0.8811 1.3414 0.9409 0.6694 1.0704 0.6745 0.7636 1.4328 1.0123 1.2619 1.3817 0.7650 1.7557 0.8904 1.3021 0.9491 1.1890 0.7907 1.7877 0.5957 1.2089 1.0245 0.4404 1.8648 0.5829 1.4843 1.2115 1 0.5635 1.3899 2.1584 0.9521 1.2336 1.1558 1.5051 1.7133 0.7984 1.0318 0.6908 1.1956 0.8575 1.1962 0.6529 1.8798 1.1912 0.7174 0.5322 1.2087 1.6211 0.7905 0.6857 1.3394 1.8649 1.1048 0.7177 0.6804 0.9381 0.9285 0.9878 0.5054 1.0805 0.9588 0.5402 1.8878 0.6516 0.7113 0.7650 0.7890 1-stearoyl-2-arachidonoyl-GPI (18:0/20:4) PI 18:0/20:4 1.0264 0.9507 1.2387 0.9097 0.7869 0.9507 0.8900 1.1678 1.0049 1.0771 0.6864 0.9707 0.7483 0.8252 1.4911 1.1196 0.9510 0.8954 0.7824 1.1235 1.0011 1.2800 0.8850 0.8569 0.6494 1.1209 0.7963 1.0740 0.9443 0.7601 1.4410 0.7082 1.0367 1.2967 1.3524 0.8779 1.0204 1.0576 1.0542 1.2897 1.0057 1.2258 0.7680 0.7224 1.1607 1.1210 1.0803 0.7130 1.3181 0.8390 1.7203 1.2377 0.7743 0.9968 1.0057 1.3237 0.9559 1 1.1500 1.5671 0.9169 0.7516 0.8346 1.0401 0.9045 0.9236 0.5073 0.7949 1.0659 1.0223 1.3941 0.9389 0.8386 1.0663 0.8701 1-stearoyl-2-arachidonoyl-GPS (18:0/20:4) PS 18:0/20:4 0.5617 0.1333 1.3449 0.4787 1.3278 1.4057 0.1333 2.1396 0.1333 0.6872 0.1333 2.3752 1.3627 1.7159 4.0549 2.4849 1.8457 1.2765 0.4996 1.5661 1.0175 1.3185 0.1333 1.5486 1 0.4459 0.3360 0.2103 0.8774 0.6792 2.2230 0.6945 0.1333 0.7265 0.1333 0.6511 0.1333 0.1333 0.4336 0.1333 1.5450 1.7002 2.2767 0.1333 0.1333 0.7347 2.0763 0.6533 2.2165 1.0539 0.6322 2.0357 0.1333 0.1333 0.7451 1.9113 0.7740 0.6235 0.5049 1.6549 0.3343 2.5873 1.3913 1.8737 0.9363 0.9937 0.4847 0.5047 0.6698 0.4856 1.6111 0.7124 1.7990 0.8747 0.1333 1-stearoyl-2-linoleoyl-GPC (18:0/18:2)* PC 18:0/18:2 0.9101 0.7844 1.1452 1.0561 0.8743 1.1446 0.8378 1.0862 1.0908 1.3379 0.8748 0.9759 0.8839 1.0246 1.0521 1.1702 0.8284 0.9513 0.9813 1.1405 1.1610 1.1149 0.7705 0.7600 0.8955 0.7917 0.9170 0.9831 1.0127 1.0939 0.9734 0.9403 0.9301 0.8001 0.8354 1.3928 0.8625 1.1127 0.8341 0.8010 1.2069 0.9551 0.8386 1.3740 0.9552 0.9639 1 1.1070 1.0708 0.8390 1.0630 0.8642 1.0188 0.9991 1.1066 1.0684 1.1041 1.1203 1.0150 1.2676 0.7751 0.9899 1.0366 0.8668 1.3050 1.0458 1.0890 0.7674 1.0026 1.2800 1.0798 1.0335 0.9167 1.0512 0.8737 1-stearoyl-2-linoleoyl-GPE (18:0/18:2)* PE 18:0/18:2 1.6212 1.8350 2.5344 0.6184 0.7416 0.9316 0.6672 1.0191 1.2639 1.4237 0.5209 1.3018 0.5476 0.8769 1.2545 1 0.9239 1.1009 0.7645 1.6288 0.9882 0.9260 0.5883 0.6314 0.5898 1.4247 0.4794 1.9484 1.0365 0.3340 1.9938 0.4338 1.1401 1.0438 0.7595 1.2675 1.6236 4.2059 0.9322 1.1581 0.7471 1.1604 1.6875 1.5781 1.0407 0.5192 1.5864 1.0097 1.8816 0.5129 1.8501 0.8027 0.7542 0.6225 1.2349 2.3865 0.7147 0.6931 1.4358 1.4640 0.7984 0.4531 0.6407 0.7207 1.6417 1.4063 1.6315 0.8487 0.8012 1.1309 2.0081 0.5741 0.4278 0.5278 0.8501 1-stearoyl-2-linoleoyl-GPI (18:0/18:2) PI 18:0/18:2 1.3873 1.6145 1.9565 0.9240 0.9598 0.7368 0.8459 1.2688 1.3395 2.1370 0.8947 1 0.4954 1.3789 1.5218 1.3178 0.9038 0.9579 0.9488 1.5499 1.1698 0.9806 0.5883 0.6762 0.6999 1.2912 0.5955 1.3323 1.5039 0.5656 1.5428 1.0816 0.9655 1.2941 1.1142 1.9040 1.5901 1.8666 0.9826 0.9566 1.3185 0.7863 1.9188 1.1078 1.0619 0.9608 1.1034 1.0625 1.2359 0.7663 0.9853 0.9952 0.6440 1.2105 1.1462 1.4594 0.8373 0.8865 1.0470 1.7285 0.7282 0.6401 0.5053 0.9166 1.5066 0.9896 1.5762 0.5948 0.8592 1.3009 1.0637 0.7159 0.7128 0.9883 0.6489 1-stearoyl-2-oleoyl-GPC (18:0/18:1) PC 18:0/18:1 0.8867 0.6654 1.1543 0.9223 0.9531 1.2057 0.8770 1.0413 1.5190 1.0370 0.8206 1.0525 0.7014 0.8681 1.0233 1.2726 0.6818 1.2775 0.7166 1.2646 1.1559 1.2511 0.8403 0.7199 0.6569 0.8641 1 1.3061 1.2693 0.9779 1.0242 0.7874 0.8661 0.6605 0.9698 1.5562 1.1766 1.1639 0.8719 0.8921 1.0309 0.9727 0.9245 1.2694 1.1331 1.0307 0.9661 0.8892 0.9304 0.7333 1.0753 0.7967 1.0370 0.8703 1.3588 1.3126 1.0471 0.9843 1.0466 1.3676 0.7592 1.0282 1.3230 1.0447 1.5611 0.9780 0.9391 0.8257 1.6156 0.9971 1.4482 0.9474 0.7780 1.0874 1.1646 1-stearoyl-2-oleoyl-GPE (18:0/18:1) PE 18:0/18:1 1.5783 1.4602 2.2924 0.7102 0.7998 0.8094 0.8778 0.9498 1.1879 1.1281 0.6355 1.3770 0.5738 0.5220 1.7850 1.2384 0.6422 1.2302 0.6791 1.4676 1.3949 1.0417 0.6557 0.6364 0.6402 1.4833 0.6351 1.8266 1 0.3034 1.8394 0.3481 0.8648 0.9439 0.6679 1.5777 2.5750 4.2980 0.8784 1.1461 1.0949 0.9701 1.4906 1.4305 0.7104 0.4102 1.5120 1.1664 1.5204 0.4930 1.5976 0.8506 0.5472 0.5551 1.4753 2.9841 0.7019 0.6548 1.8995 1.6567 1.1642 0.5646 0.7662 0.8124 2.3410 1.4456 1.8899 0.8259 1.1130 1.1453 2.6826 0.7646 0.6003 0.7631 0.9264 1-stearoyl-2-oleoyl-GPI (18:0/18:1)* PI 18:0/18:1 1.4627 1.5263 2.1292 0.8976 0.9159 0.4730 0.6218 1.6672 1.9824 1.5081 0.7111 0.9371 0.3433 0.8005 2.0151 2.0450 0.5338 1.3089 0.7278 1.8701 1.4720 1.0529 0.6151 0.7242 0.4027 1.3678 0.8856 1.3108 1.7046 0.5822 1.1556 0.5810 0.9244 1.0628 0.9767 3.5195 3.2555 2.1640 1.0656 1.4360 1.6745 0.6362 1.8300 1.1986 1.0098 0.6201 0.9274 0.9381 1.0460 0.4569 0.6823 0.7683 0.6739 0.8577 0.9712 1.8172 0.8906 0.9469 1.4675 1.2943 0.7341 0.6711 1.4728 1.0305 2.3758 1 1.9465 0.6372 1.6639 0.9084 1.4379 0.9497 0.6102 1.4289 0.8142 1-stearoyl-2-oleoyl-GPS (18:0/18:1) PS 18:0/18:1 0.4734 0.7174 1.2337 0.5457 1.2641 1.1405 1.4464 1.2233 1.1162 0.7244 1.0315 1.9847 1.6933 0.9384 1.6567 1.7728 1.2287 1.2498 0.4217 1.2630 2.0255 1.4089 0.7226 1.4909 1.2845 0.4167 0.6918 0.2492 0.4912 0.7979 1.9379 0.5746 0.4345 1.1442 0.9115 1.0189 0.8511 1.0200 0.6602 0.6661 2.0887 1.1465 1.6977 0.9518 0.6356 0.7257 1.5576 1.2514 1.3051 1 0.5212 1.3792 0.2001 0.1863 1.1462 1.4775 0.7970 0.3516 0.7611 1.7750 0.4189 1.9591 0.9605 1.2952 0.9563 1.2599 0.8616 0.7974 0.5525 0.4938 1.2685 0.7660 1.3850 0.9580 0.7841 1-stearoyl-GPC (18:0) LPC 18:0/0:0 0.4685 0.5166 0.7248 0.9584 0.8619 1.3097 0.7242 1.2252 1.0227 1.1722 0.9342 0.8348 0.8872 1.0668 1.2256 1.2654 0.7215 0.9334 0.8984 0.9547 1.0858 1.1111 1.0227 0.9428 0.9021 0.4739 0.9782 1.2355 0.7306 0.8229 1.0196 0.7618 1.0828 0.5352 0.7675 1 0.6160 0.5474 0.6543 0.5963 1.2902 0.9981 0.8523 0.9609 1.0794 1.3408 1.0901 1.0860 0.9629 1.0435 1.3047 1.0516 1.1323 1.1863 1.2889 1.1873 1.1516 1.0680 0.7668 1.2972 1.1519 0.7747 1.2363 1.3173 1.2581 1.0703 0.7525 0.7858 1.2481 1.0685 1.0441 1.1106 0.8170 0.8561 0.8961 1-stearoyl-GPE (18:0) LPE 18:0/0:0 0.7042 0.9115 0.9669 0.7306 1 1.1269 0.6341 1.3693 1.1234 1.1594 0.7807 0.8798 0.7178 1.1194 1.2780 1.1708 0.9639 1.1484 0.7520 1.3275 1.1472 1.0815 0.9225 1.1219 0.8772 0.6919 0.8499 1.4265 0.8344 0.5407 1.2637 0.5766 1.3457 0.7929 1.1937 0.7476 0.9388 1.0952 0.7644 0.7789 1.1463 1.0563 1.5152 0.8491 1.2123 1.6290 1.1200 0.9176 1.0023 0.8980 1.6529 1.2354 0.9875 0.7841 1.1431 1.6082 1.0065 0.8425 0.6617 1.1427 1.0396 0.5958 1.2293 1.0814 1.2643 1.1557 0.7096 0.8762 1.2939 0.8326 1.2760 0.8371 0.7808 0.6915 0.8137 1-stearoyl-GPI (18:0) LPI 18:0/0:0 1 2.2523 1.0190 0.8465 0.7688 2.0584 1.0654 2.0073 1.7250 1.6687 0.9065 0.7586 0.9966 1.7757 1.4887 0.7058 1.1007 0.9968 0.6448 2.7207 1.0984 1.7590 2.0112 2.6628 0.7262 0.5341 0.9769 0.8907 0.6085 0.8073 1.2152 1.5644 1.0668 1.6852 0.6510 0.9235 1.2951 0.6232 1.0179 1.7296 1.3825 1.3889 2.3838 0.3477 0.8015 1.9937 1.0134 0.7082 1.3509 1.3366 1.5697 0.9149 0.6506 1.2716 1.1653 0.8621 2.0646 0.4837 0.7010 1.2174 1.1081 0.8677 0.5020 0.6665 0.6305 0.9979 0.5960 0.7809 1.5065 0.5279 1.1770 0.6173 0.9174 0.6041 0.7129 1-stearoyl-GPS (18:0)* LPS 18:0/0:0 0.2898 1 0.4645 0.2898 0.8983 1.6185 0.9940 1.2612 1.4256 0.2898 0.6355 1.0013 1.4278 1.4846 2.9542 2.0304 0.8150 0.8139 0.2898 2.0162 1.2054 1.7318 0.2898 3.0259 0.9735 0.2898 0.5208 0.2898 0.2898 0.2898 1.2481 0.2898 0.2898 0.5854 0.2898 0.2898 0.2898 0.2898 0.3685 0.4980 1.7626 0.7022 2.6475 0.2898 0.2898 0.5462 1.1155 1.3141 1.2863 0.7869 0.2898 0.8176 0.2898 0.2898 1.3056 0.9739 0.7734 0.2898 0.2898 1.3068 0.2898 1.7967 0.4347 0.8125 0.2898 0.2898 0.2898 0.2898 0.2898 0.2898 0.6725 0.2898 1.3541 0.2898 0.4581 21-hydroxypregnenolone disulfate 21-Hydroxypregnenolone 0.9955 0.7225 1.0291 0.6146 0.7843 1.4709 1.1977 0.7725 0.9833 0.4552 0.4330 0.2785 1.9465 1.8421 0.6165 0.6556 1.4938 0.6569 0.8805 1.3116 1.5571 0.9378 0.7238 1.4429 0.5851 1.0568 0.8172 0.8613 1.1944 0.8982 1.1551 0.9801 1.4369 0.6476 0.8765 0.6018 0.5710 0.4540 1.6169 0.9239 1.0604 1.3603 1 1.6393 1.3972 2.8259 2.1834 1.9320 1.4725 1.5159 0.6398 1.3817 0.7143 1.2592 0.8548 0.5029 0.7180 0.6439 1.4768 2.1388 0.7515 0.8673 2.1926 0.8199 1.7044 1.2941 1.1435 1.1639 0.9399 1.6656 0.3504 1.2395 1.9421 1.6636 1.0948 21-hydroxypregnenolone monosulfate (1) 0.2550 0.2550 0.2550 0.2550 1.1974 0.6088 0.9577 0.5053 0.8241 0.2550 0.2550 0.2550 2.7548 1.0439 0.2550 0.4420 1.9086 0.4933 0.9620 1.6038 2.1286 0.5443 0.4667 0.2550 0.2550 1.3641 0.8904 0.5316 1.3327 1.0811 1.8784 0.4491 1.4158 0.2550 0.2550 0.2550 0.2550 0.2550 0.8165 0.6515 0.6315 0.5834 0.2550 1.8348 2.3211 2.5413 2.4725 1.4725 2.2279 1.0350 0.4346 1.5684 0.2550 0.9267 0.2550 0.4680 0.5351 1.2407 0.8924 1.1528 0.7471 0.7916 4.4776 0.2550 1.5833 0.8225 1.9039 1.2004 0.8890 2.7180 0.2550 0.7664 3.1052 0.9650 1.6063 2_3-dihydroxyisovalerate 2,3-Dihydroxyisovaleric acid 0.3492 0.6777 1.0250 0.3492 0.5209 2.5655 2.2668 0.4427 1.0157 1.1222 1.0322 1.6513 0.7018 1.5313 0.6613 0.3492 0.4167 1.1322 0.4216 0.8114 0.7701 0.3492 0.5690 0.3492 0.8207 0.3492 0.3492 1.3200 1.5979 0.7658 0.4562 0.3492 0.8220 0.4063 1.1107 2.9501 20.0948 2.2647 0.4786 7.8398 0.7811 2.6962 0.3492 0.3931 0.9632 0.5310 0.7926 1.7292 0.9370 1.0369 0.9843 0.6406 2.4631 1.1730 1.5431 1.0869 0.4820 1.2849 0.8949 1.4490 0.7155 0.4562 2.0130 0.7233 4.4956 1.5591 3.7835 5.1503 2.3065 0.6337 0.3492 0.6724 1.1990 3.2564 0.7321 2-acetamidophenol sulfate 2-Acetamidophenol sulfate 0.3161 0.3161 0.3161 0.3161 0.3161 0.3161 3.8213 0.3161 0.6365 0.3161 0.3161 0.3161 0.3161 1.3656 0.3161 8.6627 0.3161 0.3161 0.3161 0.3419 1.5182 0.3161 0.3161 0.3161 0.3161 0.3161 0.3161 0.3161 0.3161 0.3161 2.2495 0.3161 0.3161 0.3161 0.3161 0.3161 0.3161 0.3161 0.3161 0.3161 0.3161 1.2115 0.3161 0.3161 0.3161 0.3161 0.3161 0.5836 0.3161 7.2743 0.3161 0.6214 0.3161 0.3161 0.3161 0.3161 0.3161 0.3161 0.3161 0.3161 0.3631 0.6273 1.7237 0.7551 0.3161 0.3161 0.3161 0.7885 0.3161 2.4040 0.3161 0.6277 2.9825 0.3161 0.3161 2-aminobutyrate 2-Aminobutyric acid 1.0254 0.6639 0.6112 1.3776 1.1166 0.8757 0.7446 1.1290 1.0007 0.5512 0.8660 0.5151 1.0818 0.8925 0.6325 1.2204 0.8535 1.1114 0.9939 0.7963 0.6132 1.8316 0.9743 0.7422 1.1477 0.7952 1.2843 0.8402 0.8727 1.5718 1.2036 0.9679 1.7096 1.5471 1.9170 0.7324 0.8021 0.7935 1.1821 2.1693 0.8300 1.3360 0.6439 0.8537 1.2735 0.6966 1.1584 1.1053 0.9897 1.0130 1.1983 1.0191 1.4020 1.2122 0.7314 1.0384 0.8901 0.9394 0.8749 1.4335 0.8947 0.9698 0.9113 1.0662 1 0.6720 0.9220 2.0060 1.3738 0.8379 1.4273 1.2869 1.1688 1.2614 1.1654 2-aminoheptanoate 2-Aminoheptanoic acid 0.8772 1.2797 1.1233 0.9299 0.7191 0.9607 1.1378 1.2721 0.4686 1.3172 1.7039 0.9926 1.4019 1.2710 1.6605 1.4015 1.2039 0.6419 0.8885 0.6307 0.8882 0.9967 0.7769 0.4603 0.8996 0.4537 0.7225 0.7909 0.4960 0.9067 1.3765 0.6515 1.4361 0.4612 1.0986 1.0425 0.8917 0.9678 1 0.5874 0.7200 1.1594 0.6194 2.0609 1.1653 1.1450 1.1622 2.2009 1.5603 1.4555 1.1742 1.4397 0.9528 1.0765 2.0150 1.4589 0.9215 0.9425 1.5536 1.1485 1.1076 0.7913 0.7307 1.4869 37.5814 1.6145 0.5722 1.2134 0.5317 2.7555 0.9817 0.8782 2.2238 0.6168 0.8944 2-aminooctanoate 2-Aminocaprylic acid 1.2232 0.3340 0.9157 0.6002 0.4884 0.5766 0.6216 1.7306 1.6822 5.5925 1.7589 0.2803 1.1906 1.9826 1 1.4115 0.7968 1.1357 0.2498 0.4412 0.8816 0.9517 0.8858 0.3343 1.2414 0.2848 0.3249 0.9213 0.7156 3.4442 0.5167 0.7707 0.5497 0.5765 0.7366 0.7834 0.7219 1.0834 0.5681 2.5859 0.5310 1.6860 0.6025 1.5851 1.6845 0.8823 1.2106 2.3258 1.2072 0.7069 1.0466 1.1149 1.5353 2.2736 1.3997 1.8116 1.2552 1.8564 0.8040 0.5981 0.8021 1.2207 2.2694 1.4929 9.5713 1.6030 1.2337 0.9835 1.0588 1.6573 0.5875 0.7485 1.5961 1.4567 0.9506 2-aminophenol sulfate 2-Aminophenyl sulfate 1 0.6801 1.1909 0.7045 0.8892 0.6709 11.2790 1.2366 2.4342 0.1172 0.4119 0.3961 0.1497 3.3519 0.5455 11.8247 1.3857 0.1383 1.0242 0.6744 3.1066 0.0755 1.7112 0.3111 0.6875 0.1659 0.6524 2.0963 1.3918 1.0557 8.8569 0.5538 1.8442 0.4350 0.3250 0.8354 2.1356 3.1390 0.5339 0.0126 0.0733 4.0753 1.7402 1.4446 2.9084 1.3763 0.6039 1.5073 3.3184 10.4840 1.1078 2.9784 0.8349 0.5035 0.4330 0.8485 0.2182 0.1775 0.5406 0.6850 1.6020 2.1342 3.4288 2.5390 0.3291 2.6997 0.1627 2.3370 0.4709 4.4629 0.4049 3.1794 8.2977 1.5747 0.1529 2-arachidonoylglycerol (20:4) MG 20:4 1.0563 0.6740 0.3063 0.3063 1.0199 1 1.0482 0.3063 1.0202 0.9349 0.3063 0.3063 0.8509 0.4380 0.3063 1.3244 1.2617 0.7532 0.9070 0.7782 0.3063 1.3635 0.3063 0.9247 0.3063 0.3063 0.9252 0.5846 0.3063 0.3063 1.9731 0.3063 1.6744 1.1785 1.3172 0.3063 0.3063 0.7230 0.3063 0.6088 1.3465 0.3063 0.3063 0.3063 0.9287 0.3063 1.5294 0.3063 1.5116 0.3063 1.8602 1.5135 0.5509 1.1064 0.7275 0.3063 0.3063 0.7516 0.3063 0.7864 0.3063 0.3063 0.3063 0.3063 1.2784 1.0262 0.3063 0.3063 0.3063 0.3063 0.7436 0.3063 0.9012 0.3063 1.0147 2^-deoxyuridine Deoxyuridine 1.0686 0.9975 0.5828 1.3265 1.3908 1.1240 1.2133 0.8391 1.7574 1.1501 1.4629 0.5424 0.9689 0.6449 0.8296 0.5918 0.7255 0.9630 1.2105 0.7652 0.5755 1.3039 0.5836 0.4807 0.4807 0.8304 1.1605 1.0479 0.7954 0.8982 0.8205 0.5806 1.1981 1.0512 0.7014 0.7852 1.1038 0.8590 0.7180 0.9629 0.4807 1.1005 0.7455 0.8681 1.4128 1.8369 1.0916 1.3754 1.5400 1.1076 1.0951 1.0025 1.3920 1.0960 0.7864 1.2675 0.6206 0.6360 1.2134 0.8520 1.0725 1.3920 0.9678 0.9519 0.4807 0.8373 0.7294 1.1091 1.4066 0.9049 1.2963 0.9865 1.0886 1.0631 1.4278 2-hydroxy-3-methylvalerate 2-Hydroxy-3-methyl-pentanoic acid 0.5040 0.5927 0.5837 0.4326 1.4673 1.3596 0.7385 1.2445 0.8918 0.7578 0.3683 0.5325 1.6024 0.5246 1.0742 1.1105 0.5111 1.0580 0.4672 1.8697 0.5788 0.9207 0.4969 0.5297 0.9169 0.5845 0.7559 1.1373 1.7449 0.7915 0.9048 0.4220 1.0543 1.4699 2.2460 0.9227 0.9153 1.0527 1.2529 1.8944 0.7767 0.7712 0.5497 0.6999 1.3519 1.2569 1.0134 1.5340 0.7984 0.8535 1.5081 1.5450 1.4638 1.4948 0.6928 0.9590 0.8379 0.6915 0.8888 2.8037 1.5847 1.1518 1.2211 0.8421 1.6157 1.2331 2.6404 1.1046 2.0271 1 2.5234 1.4424 0.9674 1.4770 1.4037 2-hydroxyacetaminophen sulfate* 2-Hydroxyacetaminophen sulfate 0.1621 0.1621 0.7620 0.1621 0.1621 0.1621 0.1621 0.1621 0.1621 0.1621 3.9679 0.1621 0.1621 0.7902 0.1621 0.1621 0.2519 0.1621 0.4470 1.1217 0.1621 0.1621 2.1949 0.1621 0.1621 0.1621 0.1621 0.2597 0.1621 0.1621 0.1621 0.1621 0.1621 0.1621 0.1621 0.1621 0.1621 0.1621 0.1621 0.1621 0.1621 0.1621 0.8783 0.1621 0.1621 0.1621 1.9084 0.1621 0.1621 0.1621 0.1621 0.1621 0.1621 0.1621 0.1621 1.1727 0.1621 0.1621 0.1621 0.1621 0.1621 0.1621 3.3257 0.1621 0.1621 0.1621 0.1621 0.1621 5.0089 0.1621 0.1621 0.1621 0.1621 0.1621 0.1621 2-hydroxybutyrate/2-hydroxyisobutyrate 2-Hydroxybutyric acid/2-Hydroxyisobutyric acid 0.9841 0.6880 0.6308 1.0657 1.1986 1.0336 0.9499 1.1889 0.8416 0.5969 0.4660 0.4741 1.1708 0.7561 0.5677 1.1568 0.6739 1.2504 0.9890 0.9144 0.6235 1.6728 1.3051 1.0035 1.2182 0.9949 0.7728 0.9922 0.7712 1.0310 1.5815 0.8472 1.2363 2.6185 1.9915 0.7613 0.9146 0.6731 1.0523 1.8837 0.9517 1.1333 0.5446 0.8197 1 0.6172 1.2682 1.0080 1.0689 0.6418 1.2111 0.9713 0.6800 1.3016 0.7988 1.2468 1.1600 0.8134 0.8609 1.7281 0.6438 1.2378 1.0454 1.1965 0.6351 0.7782 1.0920 1.4671 1.3061 0.6154 2.2707 0.9605 1.0962 1.7909 1.5373 2-hydroxydecanoate 2-Hydroxycapric acid 0.6883 1.6342 1.4750 1.3792 0.9156 0.8290 0.6502 1.1646 1.2002 1.3292 1.7450 0.8305 1.0507 2.1610 1.2962 1.8887 0.8762 1.1805 0.6211 1.3865 1.5310 0.9488 1.4978 0.6534 0.7678 0.5445 0.5982 0.6672 1 0.8318 0.8573 0.8993 0.9770 0.8614 1.0473 3.4148 1.3084 0.9282 0.8399 0.8631 0.3925 0.9260 1.1052 1.9129 1.7544 0.7531 2.0500 1.1186 1.2199 1.4121 0.8793 0.7307 0.8163 0.8455 1.3368 1.1637 0.5517 0.8621 1 0.7749 0.5246 0.7584 2.0648 1.1133 29.9560 1.4836 2.8769 0.9267 1.5423 0.8757 2.2381 0.9151 1.2951 1.2803 1.5530 2-hydroxyglutarate 2-Hydroxyglutaric acid 0.2673 0.5072 0.7386 1.7403 0.9239 1.0194 1.1455 1.2563 1.0396 1.0420 2.5100 1.1342 1.0406 0.7549 1.8505 1.7790 1.1362 0.9490 0.4938 1.0809 1.0795 0.9930 1.2770 0.8134 0.8539 0.8283 0.9304 1.0792 0.7927 0.6572 1.6339 0.9433 1.4332 0.6085 2.4085 1.1222 1.0982 1.2626 1.0706 1.1113 1.0005 1.0091 1.0110 0.8706 0.2884 0.9069 0.9130 0.8100 0.6988 1.0597 0.9125 1.1705 0.8154 1.0810 1.4532 1.1734 0.8893 0.5552 0.4253 0.9704 1.5790 0.8647 0.6719 0.9197 1.5828 0.7350 1.2362 0.8952 1 0.5188 0.9586 1.0035 0.9002 0.6059 1.1453 2-hydroxyhippurate (salicylurate) Salicyluric acid 1.8577 0.2005 0.6785 0.2005 1.8221 1.0014 1.6349 0.3470 0.4822 0.6647 1.4740 0.5732 0.2588 1.9254 4.5328 1.0242 1.5602 2.6066 0.2864 0.7894 1.4362 0.6438 0.3234 0.2005 0.2472 0.2005 1.1205 1.8406 0.2005 0.4164 0.7937 0.2005 0.2005 0.4657 0.9986 1.7155 1.1463 0.7808 0.6014 1.4309 0.2005 0.8866 0.9823 1.0138 0.9444 5.5500 2.4453 0.3206 0.2005 1.3488 0.2005 4.6537 5.5528 1.8274 1.5430 0.7761 0.2005 6.0315 1.1120 0.2022 0.2005 0.2565 1.4620 2.0691 0.6584 1.1042 4.3458 1.0076 0.2005 0.8281 0.4517 0.9476 0.5179 0.2005 0.8160 2-hydroxyibuprofen 2-Hydroxyibuprofen 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2-hydroxylaurate 2-Hydroxylauric acid 0.9248 1.1668 0.9148 1.2085 0.7321 0.6581 0.9549 0.8706 0.6227 1.1026 0.9391 0.5750 0.9491 0.7742 0.8197 1.5238 1.2720 0.9871 1.2390 0.9810 1.4668 0.8428 1.5326 0.7078 0.8198 1.4396 0.7939 0.9828 1.1449 1 0.9708 1.2484 1.0018 0.9711 0.8461 1.2621 1.1117 0.8991 1.1036 1.4230 1.2046 0.8192 1.2503 1.6068 1.4628 0.9315 1.7195 1.1804 1.1631 0.9802 0.9491 0.8603 1.5494 1.5870 1.0240 0.8703 0.9203 1.0369 0.8025 1.0209 0.9428 1.3585 1.5061 1.1981 8.8319 1.1470 0.8183 0.8699 0.9848 1.1180 0.6346 1.5812 1.3361 0.9043 1.0744 2-hydroxyoctanoate 2-Hydroxyoctanoic acid 0.7136 0.3318 1.2442 0.4603 0.4783 0.9266 0.4673 0.9953 1.2717 19.4582 1.6117 0.3932 1.0786 1.1360 1.0894 1.4360 0.5118 4.8856 0.4420 1.3733 2.0821 1.6847 0.6521 0.3420 0.8278 0.3128 0.5319 0.8302 0.9881 3.8323 0.5564 0.7850 0.3452 0.4803 0.8645 1.3630 1.0071 1.3328 0.9285 3.1535 0.4995 1.1996 0.5562 1.5781 1.4286 1 1.1061 2.1620 0.8917 0.8874 0.7901 0.6021 1.4936 1.8724 1.2673 1.5591 0.7807 1.0344 1.3412 1.1431 0.7066 0.8293 1.6228 1.1169 17.5213 1.1301 2.1409 0.4556 0.8886 1.6847 0.7574 0.6232 1.0706 1.1394 0.9475 2-hydroxypalmitate 2-Hydroxypalmitic acid 0.8975 0.8152 0.9638 1.0966 1.2255 0.8147 1.1277 0.9539 1.0223 1.1088 0.9879 0.8947 1.0052 0.9948 1.0577 1.5365 1.0753 1.2108 0.9180 1.0456 1.2151 1.2523 0.8975 0.8108 0.9961 1.0240 0.7581 0.8839 0.7011 1.2352 1.1446 0.7820 1.0084 1.0538 1.5978 1 0.7010 0.6120 1.0394 1.0806 0.7955 0.7517 1.0671 0.8608 1.1100 1.3490 1.1877 0.8462 1.3627 1.1477 1.1238 1.2391 1.0747 1.2525 1.0984 1.0581 0.6927 0.8786 0.9657 1.0826 0.7645 0.8724 1.0250 0.8207 0.9821 0.8911 0.6577 1.0485 0.5195 0.6639 0.8965 0.7719 0.9014 1.0098 0.8329 2-hydroxyphenylacetate 2-Hydroxyphenylacetic acid 0.6076 1.0740 1.6000 0.1468 2.2768 0.6941 0.9249 0.3318 0.7207 1 0.6086 0.7164 1.3233 0.7799 0.6880 0.8039 0.5807 1.0953 0.6070 0.9456 0.8828 0.5524 1.2503 0.9860 0.8451 0.4446 0.8019 0.7447 1.5076 0.9030 0.4320 0.8267 0.2545 0.7326 0.4568 1.0779 1.5747 1.4031 0.6061 0.6760 1.4137 0.9526 1.2167 1.2994 1.6403 1.4791 1.6740 2.4585 1.1326 1.8044 0.7796 1.8521 0.7095 1.5037 0.6808 1.6254 1.5888 1.3700 1.1018 1.0797 0.5612 1.4809 1.1658 0.7744 2.1779 2.3265 2.9290 0.7336 1.1170 1.5415 1.0111 0.8933 1.1616 1.3417 1.4693 2-hydroxystearate 2-Hydroxystearic acid 0.7092 0.8880 0.7771 1.0246 1.0657 1.0505 1.0115 1.0952 0.9225 1.1593 0.9849 0.8437 0.9968 1.1891 1.1303 1.2070 1.0998 1.1359 1.1109 1.2358 1.0716 1.4532 1.0889 1.2173 0.8780 0.8640 0.9158 1.0528 0.8033 1.0524 1.1651 0.9198 0.8546 0.8481 0.9012 0.9734 0.6725 0.5669 0.8045 0.8001 1.1298 0.9013 0.9652 0.8373 1.1208 1.3854 1.1255 1.1396 1.3947 1.0830 1.0159 1.0075 0.8042 1.2297 1.0328 1.0054 0.9183 1 0.9722 1.3774 0.8069 0.8861 1.0628 0.9425 1.1501 0.9599 0.7094 1.0440 0.9062 0.7491 1.1158 0.9331 0.8096 0.9930 0.8644 2-keto-3-deoxy-gluconate 2-Dehydro-3-deoxy-D-gluconic acid 0.2560 2.1483 1.6918 1.5740 0.5226 1.7373 2.3052 1.3604 1.4719 1.5540 0.7768 0.4980 0.3325 0.3189 0.9402 0.2048 0.2777 0.9713 0.5905 1.8271 1.7781 3.1005 1.3882 1.2120 0.4353 0.3361 1.1775 1.5308 0.2585 2.8809 1.0792 0.8699 3.1529 1.2898 0.2486 2.1851 4.1366 0.3496 1.4525 1.9227 2.5779 1.2348 2.5688 0.9124 0.1841 0.5447 2.8702 0.6983 0.6737 1 1.7528 1.2690 0.2655 0.4110 0.1640 0.7105 0.2127 0.2036 0.2512 0.2353 0.4743 2.8923 1.1321 1.5174 0.7054 2.6969 1.2526 0.7917 2.2746 0.1700 0.7800 0.2003 0.9041 1.9216 1.9298 2-linoleoylglycerol (18:2) MG 18:2 0.1907 0.1907 0.8090 0.8551 0.1907 1.1265 1.1475 2.6592 0.7060 0.6773 0.6536 0.1907 1.5276 7.4155 0.1907 0.1907 0.3827 0.6914 0.1907 0.1907 0.1907 0.1907 3.0668 2.5986 1.7536 1.0962 0.9563 0.1907 4.0032 0.1907 2.5640 0.1907 0.9351 0.1907 0.1907 0.3827 1.2300 0.8429 0.6012 0.6886 0.6644 2.8446 1.1561 0.1907 0.1907 0.1907 1.2880 0.6375 0.1907 0.1907 1.2252 1.0210 1.6535 0.1907 0.1907 0.4448 1.5195 1.0548 0.1907 0.9265 1.1036 0.1907 0.8944 0.1907 0.9790 1.3392 0.7661 0.1907 2.1590 0.1907 0.6556 0.3702 0.1907 0.1907 0.1907 2-methoxyacetaminophen glucuronide* 2-Methoxyacetaminophen glucuronide 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 1.6166 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 0.3834 2-methoxyacetaminophen sulfate* 2-Methoxyacetaminophen sulfate 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 1.7038 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 1 0.5728 0.5728 0.5728 0.5728 0.5728 0.5728 2-methylbutyrylcarnitine (C5) CAR 4:0;2Me 0.4842 0.8124 0.5537 0.4149 0.8338 1.1408 0.9088 0.9181 1.2000 0.9677 0.8261 0.6510 1 0.5846 0.6207 0.9229 0.9369 1.0069 0.5792 0.9699 0.7383 1.1615 0.5012 0.7331 0.9612 0.7329 0.9977 0.6594 0.8366 2.2913 0.9013 0.7885 0.8025 0.9226 0.6129 1.0190 0.7265 0.6538 1.3608 0.9476 0.7037 0.6947 0.6943 1.4418 1.1185 1.1614 1.7895 2.6898 1.5942 1.2387 1.4501 1.0814 1.5494 1.7257 1.6907 1.6295 1.2954 1.3228 1.5889 1.5360 0.9234 2.1213 1.3297 1.1073 1.3207 1.0463 1.5214 0.9918 1.4831 1.5472 1.4114 1.4840 1.7490 2.0684 4.4698 2-methylbutyrylglycine 2-Methylbutyrylglycine 0.3381 0.6020 0.2311 0.7731 0.8746 0.2311 0.8577 0.7450 1.2008 1.5545 2.1877 1.0175 0.2311 4.9308 1.1067 0.9994 0.9372 1.0678 0.3862 0.9493 1.0799 0.7696 0.7692 0.9165 0.9194 0.2311 1.1020 1.0470 0.5493 1.2021 1.0637 0.7526 0.3461 0.8153 0.2311 0.2311 0.7195 0.4966 1.3152 3.4346 0.7079 0.2311 0.6891 1.3455 0.2311 0.9597 1.1792 0.8282 0.9067 1.8845 0.9856 1.0199 2.6123 1.7616 1.3335 0.5192 1.1294 1.0075 0.8134 1.0310 0.2311 0.5256 2.3823 1.0285 0.9276 1.8921 0.5423 0.2311 0.9851 1.0128 1.2561 1.2034 1.0006 1.0809 1.1358 2-methylcitrate/homocitrate Homocitric acid 0.0892 0.1350 0.0892 0.0892 0.0892 1.8366 1.4455 0.0892 0.0892 0.0892 0.0892 0.0892 0.0892 0.0892 0.3539 0.0892 0.2172 0.2343 0.0892 0.9858 0.0892 0.0892 0.2299 0.0892 1.0312 0.1412 0.0892 0.3739 0.1246 2.8903 0.4775 0.0892 0.0892 0.0892 0.7228 0.0892 0.0892 1.8621 1.4063 0.0892 0.0892 0.0892 0.0892 0.0892 0.0892 0.1237 2.7095 0.0892 0.0892 0.0892 1.6989 0.2154 0.0892 1.2793 1.0142 0.0892 0.1580 0.0892 0.0892 0.7882 0.0892 1.0359 0.0892 0.0892 0.0892 0.0892 1.4466 0.0892 1.6292 1.1506 0.7476 0.0892 1.9367 1.6233 1.6964 2-methylmalonylcarnitine (C4-DC) CAR DC3:0;2Me 0.8689 0.9924 0.8962 0.7163 0.8102 1.4883 1.0144 0.9583 1.6457 1.4139 1.1278 0.8921 0.9900 0.5120 0.9981 0.9433 0.9086 0.9373 0.7618 1.4185 1.3060 0.7441 0.9558 0.9614 1.0236 0.7424 0.4810 1.0347 0.6784 1.1777 1.6369 0.6325 0.4756 0.5948 1.2015 1.0737 0.8927 1.1324 1.5589 0.7544 0.6828 1.0019 0.6774 0.8395 1.2797 3.0676 1.2769 0.9224 1.5078 1.3355 1.5877 1.5013 3.8985 1.3151 1.5581 1.6846 0.6793 1.7098 1.0568 1.8141 0.9287 1.7489 0.7287 1.0541 0.4756 1.1347 1.4572 0.7473 0.7998 1.9168 1.0139 0.9233 1.1458 0.9465 0.6395 2-oleoylglycerol (18:1) MG 0:0/18:1(9Z)/0:0 1.2621 1.7828 1.2305 0.9347 0.6603 0.0781 0.9645 1.3288 1.3232 0.7915 1.4484 1.2836 1.3775 0.0781 0.8576 0.0781 0.5045 1.1422 0.5290 1.5150 1.3877 0.9206 0.0781 0.0781 0.0781 1.0633 0.0781 0.5433 0.0781 0.5526 1.4600 1.2387 1 1.3134 0.9826 0.7975 0.5991 0.0781 0.7792 0.7319 0.0781 1.8318 2.5856 0.0781 0.0781 0.8006 1.5250 0.0781 1.5099 1.0682 1.0913 0.0781 0.7716 0.7296 0.9778 0.8061 1.1422 0.9695 0.0781 0.9863 0.0781 0.8354 1.4176 0.8430 1.5030 1.3881 1.2124 0.5570 1.7697 0.0781 7.4119 0.0781 0.7579 0.5286 0.0781 2^-O-methylcytidine 2'-O-Methylcytidine 0.7702 0.9855 1.2212 0.8294 0.9838 0.8537 0.8686 0.9466 1.1630 1.1824 1.5434 0.6336 0.8864 0.6327 1.2686 0.9849 0.7752 0.9163 1.2636 1.0278 1.0477 0.9028 0.7711 1.5963 0.9948 1.0045 1.4905 1.0077 0.8437 0.9999 0.7044 0.6945 0.9025 1.0120 1.1828 1.2184 0.9726 1 1.3011 0.9643 1.2831 1.3811 0.9377 0.8114 1.1935 1.0932 1.0265 1.1742 1.6669 1.0090 1.0595 1.0621 1.3280 1.1326 1.1625 0.9665 0.8027 0.9975 0.9118 0.9775 0.7283 0.7114 1.2313 1.1002 1.4338 1.0356 1.0763 0.8129 1.0032 0.9012 0.7643 1.1108 0.6267 0.9533 1.1025 2-oxindole-3-acetate 2-Oxindole-3-acetate 0.4525 2.0573 2.8380 1.2170 1.2761 1.3325 0.2803 0.4224 2.2459 18.1683 0.9426 0.3566 0.7496 6.1065 1.8556 0.4862 0.4142 2.7482 1.0019 0.5980 1.4694 0.5091 1.5807 0.4990 0.4229 0.6923 0.5197 0.5420 2.6972 0.7077 0.5345 0.5327 0.6876 1.0032 1.2701 3.8879 3.0973 2.1673 0.3181 0.5091 8.4889 0.6143 0.4813 8.5091 0.9486 1.4617 1.1948 1.6775 0.7650 1.4646 1.3873 0.9638 1.9708 1.0404 0.7353 0.6866 0.9750 0.4561 0.6264 0.9365 0.4065 0.6152 0.9466 2.6385 2.0034 1 1.6114 1.7421 1.6889 0.6835 1.5248 1.5037 0.6218 1.2412 1.8756 2-oxoarginine* 2-Oxoarginine 1 0.4398 1.6140 0.6433 0.4301 1.3472 0.9608 0.8238 1.4946 1.0205 0.7547 1.0736 0.6293 0.4067 0.4224 0.8382 0.2573 0.6298 0.7344 0.6160 0.5461 0.6472 0.3834 0.5062 0.5763 2.2127 1.5315 4.2834 1.3488 1.2089 0.5518 0.2764 0.5828 0.4680 0.8551 2.4800 1.0379 1.4954 1.6358 1.2622 1.3488 0.4674 0.3151 1.5514 0.8143 0.6044 1.6130 1.4229 1.3286 1.0154 0.6178 0.6535 1.5697 0.7034 1.2627 2.8405 1.4849 0.9775 2.8208 0.8477 0.7398 1.4157 1.5237 1.5365 11.9546 1.0575 3.9475 0.7212 0.9432 2.0378 1.8585 1.2717 0.8982 1.7563 2.3084 2-palmitoleoyl-GPC (16:1)* LPC 0:0/16:1 0.8543 0.7170 1.4032 0.8915 1.5757 1 0.6956 1.4308 1.3384 1.1235 0.6687 1.6888 1.3947 0.9197 0.7915 0.6741 0.7441 1.2109 0.5601 1.0624 1.1686 0.7076 1.3495 1.2336 0.7212 0.3054 0.6710 1.1705 0.8658 0.8859 1.1971 1.0400 1.0627 0.5236 1.1244 0.4420 0.7028 0.7701 0.7075 0.5593 0.6631 1.0150 2.8687 1.0220 1.6942 1.3290 1.3937 0.5326 1.4318 0.9837 1.2167 1.3024 1.1471 0.8613 1.2986 1.7309 1.0072 0.7561 0.5965 1.3780 0.7988 0.6120 0.8769 2.1710 1.5162 0.6522 0.7728 1.1178 1.1565 0.9001 1.1057 0.8250 0.8594 0.6478 1.0248 2-palmitoyl-GPC (16:0)* LPC 0:0/16:0 0.6001 0.6320 1 0.8253 0.7838 1.4132 0.6594 1.2594 1.0920 1.1761 0.6324 0.8198 0.9054 0.9960 0.9374 1.2742 0.8647 1.3671 0.7377 1.1079 1.0118 1.0061 1.2391 0.9713 0.8503 0.4884 0.9569 1.6120 0.8258 0.7121 1.4001 0.6537 1.5154 0.5784 1.2212 0.8732 0.8654 0.8219 0.8477 0.8719 1.2145 0.8856 1.2115 0.6199 1.3281 1.8851 1.3207 0.8858 1.1802 1.0097 1.6718 1.4425 1.2206 1.2235 1.2499 1.6011 1.1743 0.9817 0.5805 1.4274 1.2943 0.6185 1.1655 1.9032 1.0807 1.2011 0.7063 1.1162 1.5417 0.9042 0.9893 1.1160 0.7595 0.8308 0.8506 2-piperidinone 2-Piperidinone 1.3006 0.3799 0.9148 6.1103 0.6605 0.4726 0.5659 1.0085 0.9047 0.3775 1.1608 1.0440 4.3031 0.4345 0.6362 1.5104 0.4889 1.6941 0.4556 0.5172 0.4969 1.1019 1.7763 0.6088 3.0139 0.4977 2.7224 0.5694 0.5794 2.0476 0.7036 0.4448 1.7535 0.4840 2.3973 0.5342 0.6541 0.3295 1.5390 0.4472 0.8823 0.9103 0.9738 0.6037 1.6731 1.1256 0.4778 2.2640 0.8756 0.3802 0.9757 1.3894 0.6670 1.2835 4.4914 1.0664 0.3176 1.0831 1.7465 1.2348 0.9170 2.0488 5.1591 3.6766 0.2496 1.9694 0.8251 5.6399 1.4639 3.7143 3.3284 3.2734 1 1.9177 2.6407 2-stearoyl-GPE (18:0)* LPE 0:0/18:0 0.4356 1.2848 0.8425 0.6652 0.9684 1.3773 0.6535 2.3745 1 1.2733 0.5636 0.7230 0.8029 1.9101 1.0453 1.1992 1.0164 1.3537 0.6737 1.3957 1.4014 1.0035 1.0277 1.8182 0.6900 0.4546 0.7391 1.4326 1.0980 0.4641 0.9381 0.8603 1.1465 0.9376 1.0475 0.8118 0.7500 0.9406 0.4102 0.8470 1.2113 1.4226 1.6471 0.9081 0.9814 1.9325 1.0014 0.9162 1.1429 0.8322 1.8976 1.2075 0.9673 0.9536 1.2055 1.0912 1.6328 0.9759 0.4602 1.2632 1.2739 0.7427 1.4882 0.9249 1.6990 1.3132 0.6932 0.8970 2.1390 0.8530 1.2471 0.9481 1.0999 0.7221 0.7698 3-(3-hydroxyphenyl)propionate 3-(3-Hydroxyphenyl)propanoic acid 1.1097 0.1392 2.2724 1.2105 0.3722 2.8684 1.0879 1.0610 0.6766 1.4513 0.4781 0.9081 1.8307 1.0148 0.6507 0.7557 0.1392 0.7737 0.9454 1.6869 0.4239 0.3033 1.0807 0.1392 0.5696 0.4407 0.1392 1.6704 0.1392 1.6673 0.6824 1.6655 1.3390 0.9229 2.2952 1.4100 0.9563 0.8968 0.5938 0.1392 0.1392 1.9619 2.5359 1.1092 2.3691 0.4684 0.8808 0.6981 0.9852 0.7846 0.4950 0.3376 0.7216 1.0902 3.0920 0.8014 0.1392 0.1392 1.0932 0.1392 0.2231 0.6145 1.4729 0.3860 22.0874 3.0547 1.5065 2.2332 0.3934 2.1855 3.7252 2.6300 0.6141 1.1463 0.4298 3-(3-hydroxyphenyl)propionate sulfate 3-(3-Sulfooxyphenyl)propanoic acid 0.2312 0.1835 0.9780 0.9847 0.4481 5.0330 1.5188 1.7328 0.4842 2.1048 0.5032 0.6054 0.1835 0.6786 0.7257 1.1321 0.1835 2.5288 0.8375 1.7900 1.6099 0.6708 1.0153 0.2407 0.1835 0.1835 0.7354 2.1536 0.1835 1.6280 0.2461 3.7510 0.7044 0.1835 2.1767 0.8580 0.3699 0.5915 0.5623 0.1835 0.1835 3.1293 1.0675 0.8517 1.8217 0.3413 0.7460 0.8759 0.1835 1.4814 0.6977 0.1835 1.0533 1.0666 4.0617 0.9423 0.1835 0.1835 1.4223 0.1835 0.1835 0.5418 1.3613 0.6451 18.6088 2.5931 5.4765 2.7660 1.4184 1.8923 3.8502 2.5158 0.2806 0.8377 0.1835 3-(4-hydroxyphenyl)lactate Hydroxyphenyllactic acid 0.5179 0.5489 0.7274 0.5754 0.5821 0.6036 1.0415 0.8085 1.0778 0.9847 0.8946 0.7039 0.7078 0.5889 0.5229 1.7890 0.5257 1.0883 0.7803 1.3305 1.0821 1.1140 1.0169 0.7785 0.4951 0.7105 0.7311 1.1021 0.8206 1 1.1835 0.5702 0.6765 0.4837 1.2351 0.8120 0.5389 0.8115 1.4792 1.2543 1.2294 1.1796 0.5799 0.7373 1.2595 0.8729 1.1861 1.9158 1.1179 0.9881 0.9280 1.3510 1.0879 0.9728 1.3766 1.2238 1.1077 0.9543 1.3419 1.8612 1.1655 1.0693 1.2109 1.3040 0.8993 1.2011 2.0531 0.9995 1.3574 1.4304 1.2521 0.7085 1 0.8562 1.9807 3_4-methyleneheptanoate 1.3884 1.7889 1.1665 0.6010 1.5065 2.2718 0.7500 0.9708 0.8564 0.7949 2.5120 0.6104 0.3256 1.4946 1.5748 0.7365 1.1871 0.5375 1.1660 0.5370 0.7121 0.9954 0.9378 0.7656 1.2651 2.2002 2.1738 0.7707 1.5152 1.9266 1.0234 1.2176 0.6327 4.5104 3.8057 0.5381 0.3256 3.0497 0.9620 1.1165 0.7892 0.4538 2.2682 1.8820 0.6976 1.1956 0.5792 1.4710 1.4930 1.5089 0.7838 0.3256 1.3733 1.0421 2.0133 1.0046 0.6924 0.9706 0.4620 0.7735 0.8465 1.2793 0.3972 0.7295 0.5199 0.5791 0.3256 0.6540 0.5140 1.3770 1.2606 0.9907 1.0090 3.1659 0.5740 3_4-methyleneheptanoylcarnitine 1.1312 0.2780 1.0016 0.2780 0.6287 1.0468 0.8485 0.2780 0.2780 0.7097 1.5309 0.6604 0.2780 0.2780 0.9735 0.2780 1.1815 0.2780 2.3697 0.3744 0.7935 0.7205 0.3177 0.2780 1.8875 0.4492 0.7121 1.0855 1.1826 1 0.4970 0.7513 0.5483 0.2780 0.2780 0.7301 0.2780 1.7540 1.1888 0.7507 0.2780 0.2780 0.2780 3.1035 1.1921 0.2780 1.6655 4.8293 2.1297 0.2780 0.2780 0.2780 1.6962 0.8998 0.9616 0.6974 0.8839 1.0753 0.2780 1.3456 0.6369 2.4124 0.2780 0.5302 0.2780 0.6639 0.2780 0.2780 0.2780 1.3352 1.0416 1.7872 2.9236 1.7021 0.3038 3_7-dimethylurate 3,7-Dimethyluric acid 0.9670 0.4601 0.2065 0.1181 0.9560 0.1181 0.1181 0.1181 1.4162 1.0330 1.3182 0.1181 1.0513 4.8613 1.5322 1.0821 0.4504 4.0127 1.8316 0.2729 1.5186 1.6844 0.7649 0.4300 0.1181 0.8085 1.6980 0.8364 1.1344 0.4223 0.3133 0.1181 0.1815 0.1181 0.6270 2.0738 0.1181 1.9464 0.3023 0.8665 0.1181 1.2969 0.3967 0.1181 0.6763 0.6080 0.7707 0.3080 0.1181 0.4564 0.1181 0.1181 0.7124 3.7308 1.4170 1.6495 2.5074 2.2363 0.1181 0.1181 0.6202 0.3793 0.4115 1.1489 9.7507 1.1957 7.4815 0.7488 3.9481 1.4927 1.0761 0.1181 0.1181 0.5832 1.9261 3-acetylphenol sulfate 3-Acetylphenol sulfate 0.3997 0.3997 0.3997 0.3997 0.3997 1.0240 0.3997 0.3997 0.3997 1.0301 0.3997 0.4725 0.3997 0.4894 0.3997 0.4828 0.3997 1.3114 0.3997 0.3997 1.6815 0.3997 0.3997 0.3997 0.3997 0.3997 0.3997 0.9499 0.3997 0.3997 0.3997 0.4975 0.3997 0.3997 0.3997 1.7705 0.3997 0.9760 0.3997 0.3997 0.3997 1.3210 0.3997 0.3997 0.9054 0.3997 0.3997 0.3997 0.3997 0.3997 0.3997 0.3997 0.3997 1.3995 3.2587 1.8919 0.3997 1.8225 0.9221 0.3997 0.3997 0.3997 0.8408 0.3997 8.8961 0.9109 6.6541 1.2135 1.5074 0.8297 1.0341 0.7646 0.3997 0.6734 0.4457 3-aminoisobutyrate 3-Aminoisobutanoic acid 0.8099 1.3190 1.0665 0.5290 2.4562 0.9473 0.6104 0.7176 1.0641 0.9380 1.3678 0.3922 1.0838 0.7475 1.4296 0.1305 1.3796 1 1.4042 1.0439 0.7209 1.3936 1.1562 0.5233 0.7633 0.6606 0.7828 0.5468 0.9092 0.9559 0.6941 0.5111 1.6072 1.7965 1.3176 2.7737 1.1794 0.8848 1.1310 1.1279 0.1580 0.7738 1.1547 0.6444 1.4256 1.2860 0.7356 0.8703 1.1309 1.7762 1.7854 1.0111 1.6969 1.2938 1.4755 0.4834 0.8258 1.1386 0.3602 0.4964 0.4989 0.8213 1.2059 0.9140 0.8868 1.0455 2.0443 1.4455 1.3507 0.9158 0.3941 0.7339 0.6317 1.4010 1.6415 3beta_7alpha-dihydroxy-5-cholestenoate 3beta,7alpha-Dihydroxy-5-cholestenoic acid 1.0001 1.2099 1.0777 1.2700 0.9877 1.0650 0.7112 1.0077 1.3450 1.7308 1 0.6848 0.3773 0.7281 0.5196 1.3235 1.1862 0.4999 1.5557 1.6064 1.2232 0.8735 1.4027 1.1606 1.8828 1.3229 1.0914 0.3331 0.4411 1.4299 0.3022 1.0298 1.2393 1.2684 1.3205 0.6351 0.3903 0.6203 1.0388 0.9661 0.4412 0.9224 1.5111 1.0368 1.3467 1.4069 0.9762 0.5876 0.8509 1.3011 1.2697 1.1522 0.7609 1.4608 0.8381 0.8808 0.5332 1.0261 0.3946 0.8055 0.5898 0.8596 1.7998 0.7089 0.8590 0.8058 0.8895 1.3529 0.9219 1.5226 0.2852 0.9497 0.6524 1.1151 0.8630 3beta-hydroxy-5-cholestenoate Cholestenoic acid 1.0343 0.8009 0.9475 1.1785 1.1552 0.7687 1.1354 0.6844 1.1531 1.2164 0.6392 0.6731 0.7743 0.6634 0.6510 1.1443 0.8164 0.6688 0.6699 1.1157 1.1470 0.7759 1.0586 0.9109 1.5573 0.9713 1.2724 0.5939 0.5855 1.3252 0.4042 0.6825 1.0430 0.9406 1.0536 1.0069 0.4763 0.5828 0.8821 1 0.7264 0.6952 0.8439 0.6099 1.3098 1.5691 1.8210 1.0400 1.1655 1.1985 1.4322 1.1547 1.1956 1.3579 0.7287 0.8788 0.7036 1.2789 0.7439 1.0315 0.9519 1.0428 1.5441 1.1631 0.9630 1.0580 1.0308 1.1849 0.9648 1.2921 0.3072 1.0112 1.1443 0.7777 0.8879 3b-hydroxy-5-cholenoic acid 3beta-Hydroxy-5-cholenoic acid 0.3873 1.4549 0.3873 0.9917 0.7771 0.3873 0.8514 0.9480 0.3873 3.6916 1.0307 0.9434 0.3873 1.8053 0.3873 1.4085 0.7879 0.4479 1.5285 1.1854 0.3873 1.4045 0.7909 0.7083 0.9376 0.3873 1.2063 0.4044 1.4785 1 0.3873 1.6128 0.5245 0.3873 0.3873 0.9306 0.3873 0.4742 0.3873 0.3873 1.1350 0.7178 2.8346 0.8367 0.3873 1.2403 1.1268 0.7315 1.6196 0.8958 0.8700 1.0317 1.5926 0.3873 0.3873 0.3873 0.8029 0.8032 0.3873 0.8318 0.3873 1.1034 1.3414 1.3357 1.5988 0.6582 0.5595 1.1738 1.3039 0.3873 0.3873 1.3564 1.1694 0.3873 0.6091 3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF) 3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid 1.1317 0.5862 2.5413 0.6917 1.7456 1.5601 0.9548 1.6582 0.8446 0.3128 2.9535 0.5432 0.4286 2.6544 0.5213 6.3915 1.1219 1.5038 1.3088 0.6774 1.2811 2.6386 0.1251 1.6723 1.1980 0.4397 2.7664 1.4474 1.6698 0.3781 0.5381 0.9481 0.6989 1.1340 0.3811 0.5480 0.0834 0.4393 1.1307 1.6757 0.5358 0.6318 0.0771 0.5714 0.2136 12.9711 2.3605 0.9048 0.0969 0.3416 0.3513 0.2283 0.8785 0.2256 0.4643 2.0011 1.5963 1.1019 0.6821 1.1516 1.7992 1.2704 10.3697 1.0665 1.1146 0.4043 1 1.1833 1.6176 0.0714 0.7149 1.3384 0.2595 1.5657 1.6982 3-(cystein-S-yl)acetaminophen* 3-(Cystein-S-yl)acetaminophen 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3-hydroxy-2-ethylpropionate 2-Ethyl-hydracrylic acid 0.4826 1.3672 0.6329 0.7359 1.2796 0.9288 0.8342 0.8053 1.3258 0.8942 1.3057 0.3607 1.1661 0.8581 0.6351 0.8425 0.9819 1.7452 0.6771 1 0.9554 0.7824 0.7326 0.9234 0.8843 0.7504 1.0012 0.7721 0.9647 1.6921 1.0508 0.5473 0.7028 1.2155 1.4584 0.8132 1.0279 1.0055 0.8080 1.0971 0.5387 0.8762 1.2442 1.0060 1.2721 1.2621 1.1709 0.7702 1.0095 0.5824 1.2788 1.6535 1.5662 1.5318 1.3174 1.3947 0.7394 1.0185 0.9876 1.7549 1.0771 1.1815 1.1722 0.9382 0.7862 0.6114 1.3367 1.0300 1.5358 0.7763 1.0233 0.9914 0.7171 1.1202 1.1217 3-hydroxy-3-methylglutarate 3-Hydroxymethylglutaric acid 0.7640 1.6895 1.1507 0.9660 1.2709 1.0676 1.3387 0.9692 1.4598 1.6132 1.2649 0.9830 1.0153 0.8946 1.2529 1.1897 0.7825 1.0242 0.7233 1.2220 1.5436 1.4587 0.9041 1.6951 0.9294 0.9742 0.8549 1.0899 1.2773 0.8389 1.1072 1.2756 0.9247 1.3112 1.4438 1.2828 1 0.9948 0.9728 1.0603 0.7939 1.5622 0.9869 0.8694 0.9232 0.9594 1.3511 0.8748 1.0422 1.2257 1.2199 1.1003 1.2045 1.1014 1.6027 0.9465 0.8774 0.7685 0.9380 1.0598 0.6011 1.1885 0.7200 0.9667 1.0642 0.9400 1.4259 0.8002 0.8997 0.8815 0.8237 0.7840 0.9990 0.7528 0.9388 3-hydroxybutyrate (BHBA) 3-Hydroxybutyric acid 1.6260 2.4542 0.7310 2.1185 2.3434 1.3798 0.7476 2.6823 0.6487 1.0324 0.1875 0.3738 2.4081 4.1792 2.7137 2.5142 1.0757 2.5499 0.5307 2.8116 2.5309 4.0897 4.9140 0.9350 1.2462 2.5651 0.1873 0.3092 0.4390 0.6247 1.2949 2.7405 2.1792 16.8273 9.9522 0.4034 0.9297 0.3470 1.2048 2.8644 0.3009 0.4168 2.5856 0.6774 0.7938 0.6001 0.9720 0.2301 0.7603 0.7901 1.9928 1.2364 0.6264 1.7044 0.8472 0.2419 0.6156 1.0193 1.0474 1.4166 0.3135 0.5026 1.5699 0.4070 0.8204 1 1.9550 0.8187 2.0370 0.3091 0.6864 0.3999 0.4927 2.1421 0.4017 3-hydroxybutyrylcarnitine (1) CAR 4:0;3OH 0.6710 1.7561 0.6776 0.8716 1.3677 1.1019 0.5606 1.6507 0.6752 0.8835 0.5293 0.5872 1.4722 3.3232 2.3786 1.8639 1.3369 1.1318 0.7257 1.2995 0.8117 3.2890 1.9911 0.8193 2.0406 2.1229 0.2631 0.7547 0.5413 0.5998 1.8010 1.4496 1.4882 6.7267 3.6126 0.6836 0.9975 0.5605 1.4175 2.6717 0.4409 0.8366 1.4498 0.7883 1.4664 0.7860 1.2368 0.6726 1.3603 1 2.0655 1.2036 1.2879 1.6264 1.9363 0.5503 0.9610 0.8557 1.2031 1.5772 0.4485 0.9495 0.6324 0.6350 0.6000 0.8431 1.0662 1.2540 0.9643 0.5951 1.2535 0.4931 0.9201 1.8560 0.6794 3-hydroxybutyrylcarnitine (2) CAR 4:0;3OH 0.9507 1.7208 1.5026 1.2220 1.1125 1.0540 0.8203 1.1846 1.0629 1.4455 0.8268 0.8569 1.1085 2.7415 2.4958 1.7529 1.2627 1.1037 0.7450 2.9940 2.5070 1.5448 1.9567 0.6433 1.2977 1.0338 0.4417 0.6670 0.6897 0.4239 2.1454 0.8292 0.9793 3.4851 2.4773 0.6301 0.8935 0.5860 1.3353 1.3187 0.4403 1 1.8567 1.0330 0.9646 1.0137 0.8845 0.7536 1.2918 0.5380 0.8664 0.8126 0.8415 1.4425 1.3469 0.6178 1.0332 0.8296 0.9386 0.8693 0.7154 1.3237 0.6045 0.7250 0.6034 1.1663 0.8001 1.0818 0.5242 1.0960 0.7270 0.6712 0.7963 1.4531 0.4829 3-hydroxycotinine glucuronide trans-3-Hydroxycotinine glucuronide 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3-hydroxydecanoate 3-Hydroxydecanoic acid 0.9551 1.0469 1.1623 0.7428 1.0143 0.7528 1.6061 1.7499 1.2983 1 1.3908 0.6464 0.7795 1.3443 0.9055 2.1770 0.8138 1.9877 0.6228 1.2734 1.3556 1.1751 1.8395 1.0965 1.4246 1.5419 0.4603 0.7200 0.8565 0.6954 1.0699 1.5226 0.5454 2.8741 2.1152 0.8579 0.8427 0.3857 1.6067 1.3081 0.5477 0.9027 1.8132 0.7482 1.4258 0.7715 0.8418 0.5632 0.9501 1.0521 0.8720 1.0531 0.8040 0.8490 1.7064 0.4787 1.0685 1.2559 1.5473 0.9512 0.6448 0.9724 1.1270 0.6978 1.2656 0.8523 2.2836 0.6529 1.2236 0.4193 0.5289 0.3760 0.4959 1.8687 1.1653 3-hydroxyhexanoate 3S-Hydroxyhexanoic acid 0.8363 1.6126 1.0206 0.8348 0.9876 1.1505 1.1335 1.2935 1.3363 1.2379 1.4639 0.4625 1.4536 1.7612 1.1188 1.3309 0.8210 1.4219 0.6171 1.3697 1.2273 1.3463 1.3102 0.7344 1.0617 1.3634 0.6707 0.5235 0.6557 0.6472 1.3434 1.0427 0.9215 4.2035 4.8673 0.5733 0.8427 0.9155 1.3375 1.5657 0.4130 0.8505 1.5812 0.8340 1.0674 0.8973 0.9456 0.5782 0.9376 0.8271 0.9767 1.1174 1.2479 1.1085 1.5000 0.5262 1.1240 0.9630 1.0712 1.0071 0.7864 0.9442 0.8699 0.7179 1.1526 0.8628 1 0.7995 1.1318 0.6003 0.8869 0.5816 0.5039 1.4763 0.8508 3-hydroxyhippurate 3-Hydroxyhippuric acid 0.7243 0.1783 2.3204 0.6292 0.4509 1.9214 2.8744 1.0003 0.4690 2.3713 0.5777 1.2977 1.4571 0.9811 0.6156 0.6796 0.2371 2.0609 0.9694 1.3975 1.0734 0.2591 1.2175 0.4472 0.3320 0.0635 0.3660 2.7222 0.1958 1.3724 0.8025 1.0718 1.3288 0.1122 1.2996 2.5810 0.8060 0.9997 0.4781 0.2093 0.0291 3.0415 1.5268 0.9807 2.8188 0.7264 1.3575 0.8796 1.0110 1.0127 0.8449 0.4947 1.2632 1.4932 5.6132 2.2739 0.0291 0.0939 1.5760 0.1004 0.2585 0.5637 1.3189 1.1174 16.0108 2.8611 3.9685 2.7315 0.5436 4.3608 4.9232 4.4547 0.4519 0.7056 0.6654 3-hydroxyisobutyrate 3-Hydroxyisobutyric acid 0.5435 1.0934 0.8429 1.2208 0.5737 1.5048 1.1088 0.7582 1.4617 0.5463 0.5570 0.4796 0.9126 0.9068 0.2730 1.1386 0.8793 1.9127 0.8167 1.3134 0.7629 0.8689 0.9951 1.1134 1.0003 1.4402 1.0050 0.7440 0.6327 1.0173 0.9612 0.3578 1.3412 0.2730 0.2730 0.8939 0.9238 0.9755 0.7597 2.1299 0.7826 0.7770 1.0002 0.9685 0.9561 0.9417 1.2814 1.0512 1.5193 1 0.9679 1.3328 1.3482 1.8858 1.4708 1.3855 1.4298 0.8201 1.3136 1.3322 0.7761 1.2780 2.1947 1.1543 0.7183 1.3630 3.3811 0.8137 2.1683 0.7524 1.7249 0.9103 0.8335 3.0182 1.3706 3-hydroxylaurate 3-Hydroxydodecanoic acid 0.9883 1.1110 1.3304 0.6800 1.0854 0.6573 1.5469 2.3872 1.6823 1.2232 1.7004 0.5682 0.8678 1.5123 0.9750 2.1198 0.9421 2.6179 0.7156 1.2984 1.4048 1.1586 1.6473 1.0645 1.2412 1.9852 0.5831 0.6710 0.8629 0.9230 0.9707 1.3486 0.5667 1.3135 2.4265 1.2591 1.1379 0.3385 1.8066 1.5483 0.7700 0.9102 2.1284 0.6216 1.1103 0.8116 0.8174 0.5328 0.8368 1 0.7744 0.9459 0.9440 0.8923 1.9441 0.5990 1.0383 1.6318 1.4254 1.2138 0.6325 0.9774 0.9271 0.7412 1.0314 0.7627 1.9183 0.7056 1.4964 0.3001 0.7337 0.3808 0.4613 1.5185 1.2194 3-hydroxyoctanoate 3-Hydroxyoctanoic acid 0.8370 1.1955 1.0003 0.7145 1.3949 1.0171 1.2217 1.4866 1.1752 1.1472 1.4162 0.5418 0.7777 1.2903 1.1231 1.7429 0.7442 1.5308 0.5976 1.3170 1.1605 1.2732 1.5109 0.8836 1.2939 1.4040 0.5807 0.5632 0.8155 0.7576 0.8996 1.4180 0.6273 3.8446 3.1402 0.6655 0.7352 0.7193 1.4528 1.3210 0.4646 0.8900 1.5040 0.7386 1.2675 0.8066 0.7697 0.7214 1 0.9697 1.0271 1.0368 0.9904 0.9126 1.7904 0.4417 0.9223 1.1230 1.2775 0.8519 0.7043 0.9218 1.0129 0.7447 3.5139 0.9626 1.7856 0.6002 1.0866 0.5541 0.6537 0.4915 0.5326 1.6003 1.0579 3-hydroxyproline cis-3-Hydroxyproline 1.1659 0.7120 1.1264 0.7569 1.1398 1.2010 1.1370 1.0081 1.0695 1.4391 1.1925 1.0415 0.8393 0.8034 1.0228 0.9590 0.8030 1.0274 1.0903 1.1308 0.9331 0.6614 0.9668 0.9444 1 0.9199 1.1284 1.2291 1.1261 0.9381 0.7403 0.8650 1.0029 0.8888 1.6055 0.6628 0.8448 1.1977 1.1918 1.0381 1.0269 0.6492 0.7932 1.1052 0.8446 0.8513 0.6077 1.1213 0.7701 0.6015 0.9777 1.0365 1.2530 1.1820 1.0379 0.7909 0.8479 1.0500 1.1438 0.8898 0.8634 0.8398 0.9365 0.8873 1.0834 0.9045 0.5409 1.1398 0.5036 1.0906 0.9436 0.8919 1.1305 1.0735 1.1698 3-hydroxypyridine sulfate 3-Hydroxypyridine sulfate 0.0837 1.8424 0.6238 0.4829 1.0149 0.4571 0.4698 0.3317 0.6411 14.1218 3.1448 0.5507 0.0745 1.3513 2.9990 2.8693 0.8774 0.9085 0.3193 3.0494 9.3148 0.5030 4.0532 0.3578 0.0977 0.3370 0.4187 3.2983 0.7632 0.1732 0.2200 0.2161 0.0745 0.3188 1.9629 1.9737 0.8001 2.1404 3.4637 1.2635 0.3268 1.2173 0.0745 1 0.2838 2.1094 1.7054 1.6358 0.2581 0.9509 0.9052 0.2806 5.1360 0.6589 3.3027 2.4024 4.3877 42.8746 1.9548 0.5218 0.8004 0.4775 4.2704 2.5771 10.6948 2.4957 10.1269 4.6901 1.5490 0.8311 5.9821 2.9392 0.9499 4.5434 0.2923 3-hydroxysebacate 3-Hydroxysebacic acid 1.0229 2.0643 0.5414 0.6789 1.6777 0.8768 1.0801 1.0747 0.5707 2.3081 0.9303 0.5953 1.3071 2.7892 1.5106 1.3344 0.7493 1.9996 0.4753 2.5452 1.2391 2.6098 1.8169 0.9095 1.2307 0.9616 0.4032 0.6668 0.7710 0.5310 1.5029 2.2941 0.9919 10.6522 4.2087 0.4032 0.6439 0.4738 2.0190 1.1844 0.5058 0.6742 2.5232 0.8456 2.6020 0.8637 1.0081 0.4898 1.2541 1.1904 1.2229 1.8120 0.4032 1.1941 1.6595 0.4705 0.6117 0.9311 1.6668 1.1048 0.4032 0.5576 0.6745 0.5799 4.1070 0.5910 1.8815 0.6278 0.6879 0.7615 0.5220 0.5302 0.5460 1.8738 0.8622 3-hydroxystearate 3-Hydroxystearic acid 0.8637 0.9556 1.2709 1.0028 1 0.9180 1.1563 1.4069 1.0979 1.2065 0.9844 0.6042 0.8821 0.8893 1.1165 1.8870 0.8180 1.3309 0.6657 1.1814 1.0655 1.1844 1.4082 0.8878 1.3419 0.7996 0.8815 1.1279 0.8480 0.9108 0.8394 0.9101 0.6012 0.8524 1.4911 1.2964 0.9589 0.8282 1.5671 1.1178 0.8416 0.9238 0.8697 0.8006 1.4229 0.8397 1.1321 0.9301 0.8372 0.7590 0.9039 1.0816 1.0293 1.1973 1.5391 1.1105 1.0478 0.8250 1.2524 1.0965 0.8677 1.0911 0.9535 0.8680 1.1043 1.1235 1.5058 1.1416 1.0824 0.7190 0.9402 0.7304 0.7230 1.1455 1.1988 3-indoxyl sulfate Indoxyl sulfate 0.7755 1.4264 1.0897 0.7045 0.8944 1.5316 0.6326 0.2517 0.6597 1.2823 1.2823 1.4740 0.4521 0.7461 0.9910 0.7043 0.2698 1.8142 1.4886 1.0773 0.4839 1.2142 1.0845 1.6400 0.8730 0.6872 0.6929 0.3130 1.0449 0.8793 0.5123 0.6765 0.8423 0.7706 0.2878 1.1876 0.5423 0.9366 1.2604 0.6570 1.0023 0.9505 0.5089 2.7956 1.2083 1.2596 1.4016 1.6982 1.1863 1.1568 1.2415 1.4322 0.9196 1.4125 0.6322 1.1328 0.0515 0.2216 1.8515 1 0.6672 0.5289 1.4557 1.9422 1.0170 0.5422 1.3537 1.7430 1.3924 2.4919 0.5537 0.7730 2.0839 1.4036 0.9900 3-methoxycatechol sulfate (1) 1.0938 0.0412 20.8795 1.5308 0.1754 7.0797 4.1588 0.6056 0.2838 2.9840 0.3046 9.6880 0.0920 0.8106 1.3658 2.1460 0.2262 2.4323 2.1534 1.0276 2.4106 0.0434 0.1719 0.7632 9.6378 0.2115 0.0412 2.6465 0.0704 1.6204 0.2299 0.0986 0.6009 0.2085 1.6090 0.3563 1 0.6726 0.8830 0.1579 0.0412 0.3009 11.0599 0.1921 0.8572 0.8002 2.0022 1.0527 0.4944 2.9645 1.9091 1.2446 0.7358 1.0985 3.8959 2.1257 2.8733 1.3482 0.5023 0.1010 0.1464 7.1394 10.4038 0.5861 3.8004 2.9482 0.4529 0.3240 1.4070 13.9449 1.8157 1.6804 0.4491 0.6977 0.2132 3-methoxycatechol sulfate (2) 0.2790 0.2790 1.2769 0.2790 0.2790 0.2790 2.5447 0.2790 0.5112 2.2474 0.2790 1.7580 0.2790 1.7986 0.4735 1.7540 0.2790 0.2790 0.2790 0.4913 2.4710 0.2790 0.9007 0.2790 0.2790 0.2790 0.2790 1.6528 0.2790 0.2790 0.8834 0.2790 0.5117 0.2790 0.2790 0.3056 0.2790 1.0017 0.2790 0.2790 0.2790 0.9137 1.2533 2.7996 0.2790 0.2790 0.4799 1.5857 1.3278 2.5710 0.2790 1.5967 0.3184 0.6537 0.2790 0.6404 0.2790 0.4159 0.2790 0.2790 0.2790 0.6037 0.6438 1.0375 0.9983 0.2790 0.8939 0.2790 0.2790 3.6693 0.4817 1.6896 5.9497 0.2790 0.2790 3-methoxytyramine sulfate 3-Methoxytyramine sulfate 0.9535 0.9032 1.1327 0.8461 1.2444 1.9414 2.4056 0.4540 1.1721 0.9992 0.4540 0.4540 0.5745 1.0691 1.2238 1.4976 1.0547 0.9769 1.1258 0.4540 0.5688 1.1078 1.1011 0.4540 0.9467 0.4540 0.9359 1.3825 1.4582 0.4540 0.4540 1.3159 0.7523 0.4540 1.0008 0.9549 0.8336 1.7545 1.2072 0.7994 0.8451 1.1975 0.4540 0.8983 0.9019 0.4540 1.5165 1.1374 0.7792 0.4540 1.1638 0.4540 0.8420 0.4540 0.4540 0.8803 0.9197 1.2626 0.9937 0.4540 0.7181 0.4662 0.6752 0.9637 0.9563 1.5296 3.1386 0.4540 0.4540 1.0272 1.0936 0.8421 0.4540 0.4540 1.5021 3-methoxytyrosine 3-Methoxytyrosine 1.2681 1.0299 0.9907 1.2860 1.2724 1.1921 1.9197 0.9238 1 1.2355 1.2097 0.9151 0.8809 0.8246 1.4902 1.6819 1.4278 0.9337 1.1290 0.9125 0.9176 1.2030 1.0655 0.7775 1.0491 0.7079 1.2189 0.8676 0.8690 0.9637 0.9190 1.2668 0.8975 0.5897 1.2047 0.6834 0.9516 1.1730 1.5866 0.5873 1.1989 0.9809 1.5647 0.8257 0.9973 0.9584 0.7871 0.7669 1.1607 1.3541 0.7962 1.1457 0.4822 0.8801 1.1641 1.0010 0.5231 1.4709 1.2127 0.7026 1.3456 1.1261 0.9038 0.8043 1.1185 1.0760 0.8129 1.2545 0.6142 1.3946 0.5879 1.0505 1.3397 0.7500 0.6226 3-methyl-2-oxobutyrate Ketoisovaleric acid 0.6722 0.7390 0.7788 0.9405 1.0484 1.1379 0.8893 1.0137 0.9363 0.7576 0.7057 0.7278 1.1602 0.7113 0.9858 1.1014 0.6603 1.1106 0.8145 0.8667 0.7968 1.1769 0.8681 0.8942 0.9483 0.8838 1.0453 1.0267 0.9319 1.0644 0.9753 0.7268 0.8577 1.1190 1.2028 1.0277 0.9587 0.8732 0.7549 1.3148 1.0522 0.7456 0.7616 0.8905 1.1188 1.1278 1.1058 0.8655 1.0501 0.9286 1.2222 1.1749 0.9844 1.2032 1.1960 1.2334 1.1714 0.9363 0.9515 1.4587 1 1.1528 1.2147 1.1017 0.9896 1.1804 1.5034 1.1121 1.0638 0.8246 1.7151 1.0870 0.9628 1.3667 1.2346 3-methyl-2-oxovalerate 3-Methyl-2-oxovaleric acid 0.5537 0.8553 0.7915 0.9316 0.8347 0.9609 0.8046 0.9085 0.7872 0.7777 0.7144 0.6477 1.4111 0.6369 0.9360 1.1694 0.5779 0.9705 0.6805 1.0147 0.6750 1.4279 0.5527 0.8776 1.1575 0.8400 0.9369 1.3079 0.8939 1.1312 0.9115 0.7117 0.9153 1.2885 1.1369 1.0204 0.8874 0.9525 0.9972 1.1960 0.9622 0.8482 0.7505 0.9880 1.2948 1.1007 1.1511 1.2860 1.0892 0.9292 1.2405 1.2135 0.8111 1.3571 1.5672 1.4303 1.1874 0.8461 0.9341 1.4391 1 1.2340 1.2466 1.1242 1.2799 1.3550 1.4675 1.1451 1.3762 1.2484 1.8869 1.2007 1.2211 1.4957 1.2690 3-methyl catechol sulfate (1) 0.1076 0.1926 0.3619 1.9098 0.1444 1.0368 0.5963 0.0889 0.2208 3.2576 6.0799 2.7090 0.0688 0.1866 2.6440 2.3992 1.0021 0.8081 1.0171 0.5941 2.2326 0.1466 3.2874 0.2596 1.3939 0.1398 0.3630 1.1774 0.2043 0.4142 7.3180 0.1003 0.0688 0.0688 0.6631 0.8059 0.2689 1.9329 1.8490 0.9073 0.1489 0.6384 0.0688 0.5237 0.3674 1.1414 0.6565 1 3.6394 0.5761 0.3702 0.5904 0.7626 1.8807 1.5800 1.8631 3.7881 12.0876 0.9595 1.0932 0.0688 1.0458 3.6397 3.3457 8.2684 2.6617 5.1955 3.4943 3.1219 0.9273 4.1364 2.7701 0.7294 2.6272 0.1857 3-methylcytidine 3-Methylcytidine 1.0433 0.8510 0.8078 0.8874 1.0208 0.8032 0.9387 0.7325 0.8867 0.9876 1.0866 0.6612 0.9719 1.0152 0.9417 0.7570 0.7558 1.4056 0.7059 0.8800 0.9048 0.9658 0.8205 0.7402 0.8554 0.8152 0.9017 1.1037 1 1.0533 1.0787 0.7917 0.8628 1.1970 0.9729 1.4888 1.3851 1.4368 0.6548 1.0751 0.9497 1.2748 0.6706 0.7517 1.1137 1.1161 1.3849 1.4912 1.1473 1.4039 1.5714 1.1233 1.6988 1.0610 0.8396 2.2824 1.2520 1.0009 1.0511 0.9803 0.4893 1.1019 1.0676 0.9492 1.1263 0.8961 1.2764 0.8936 0.7731 1.3354 1.0496 1.1242 0.9486 1.2087 1.2272 3-methylglutaconate 3E-Methylglutaconic acid 1.4146 1.8519 3.6196 0.7401 1.0374 0.6815 0.4399 0.5203 1.6039 2.4230 1.3351 0.4543 0.6064 0.4412 0.7005 0.7208 0.3073 0.9346 0.6758 0.6057 1.3174 0.7205 0.9258 0.4882 0.6624 0.5780 0.6738 1.0232 2.6408 0.8928 1.4354 0.7730 1.0549 0.6158 1.7404 1.2582 4.2818 3.2066 0.9659 1.2454 0.5079 0.6875 3.7604 2.1285 0.8768 1.1669 1.0012 1.1032 0.9620 0.8823 2.0780 1.1515 1 1.2115 1.6108 1.2754 0.6857 0.6643 0.8038 2.1142 0.4282 1.1541 1.2676 1.0252 0.7614 1.3767 2.2458 0.8321 1.2492 0.8527 0.6830 0.8563 1.1558 1.3944 1.6288 3-methylglutarate/2-methylglutarate Methylglutaric acid 1.1519 1.9232 1.6494 0.3080 1.2614 0.9032 0.7568 0.2798 1.2761 3.1236 1.8438 0.7989 1.1723 0.3650 0.8915 1.5201 0.4199 1.4671 1.2276 0.4496 1.2127 0.6957 1.3597 1.2614 0.2798 0.6538 0.9393 1.0529 2.3551 0.3259 1.3381 0.4624 0.4950 1.4922 1.9919 0.8949 3.0621 2.4420 1.0096 2.6155 0.4382 1.8939 3.6756 1.7782 0.3783 0.9068 0.4480 0.5244 1.4142 0.3630 0.4853 1.2160 0.2798 0.8550 0.9224 0.3158 0.2798 1.4532 0.4849 1.1817 0.2798 0.8869 0.9559 1.4105 0.7129 1 1.7431 0.6445 0.5823 0.2798 0.2798 0.5778 0.6059 1.0652 1.4740 3-methylglutarylcarnitine (2) CAR DC5:0;3Me 1.8548 3.9346 4.4834 0.4155 1.2608 0.5683 0.6019 0.3753 2.8293 5.9366 2.8841 0.8172 0.9615 0.4374 1.0723 0.7841 0.4071 0.9273 1.1073 1.1066 0.9408 0.6651 0.8127 0.2263 0.1499 0.3488 0.4556 1.7000 3.7748 0.9904 2.3837 0.8763 0.6197 0.3660 0.6781 1.0096 15.0239 9.9937 0.9677 1.4465 0.2328 1.0247 6.4089 2.7902 1.1452 3.4954 1.3662 0.8501 1.2810 0.4921 0.8403 0.7974 0.8478 2.9145 0.4987 1.6224 0.5657 2.1328 0.6222 1.8926 0.1499 0.6055 2.4915 1.6247 1.5159 0.9138 2.2531 0.8341 0.8049 1.1611 0.8561 1.0467 1.4881 1.0166 1.4172 3-methylhistidine 3-Methylhistidine 0.9103 0.1258 0.0326 0.4411 0.1426 3.8061 0.0355 1.0588 0.7392 1.7176 0.3203 0.4732 1.1343 0.0464 1.0682 1.0883 1.2930 2.1770 0.5026 0.0454 0.0257 2.7417 0.0297 0.4867 2.4091 0.0351 1.7376 0.2501 0.5428 2.5815 0.0580 0.6183 4.3589 1.7772 2.4745 2.7168 0.8119 1.0338 0.2376 2.9547 1.2924 0.0590 0.0383 2.5708 0.2397 2.7277 1.4298 3.2163 0.0424 0.4217 5.6921 0.1105 3.5754 2.1289 0.9836 0.4815 1 0.7837 1.1011 3.3542 0.1290 2.0353 2.0135 0.0481 1.0018 0.0372 3.7724 1.3582 1.2922 0.8632 2.8457 2.4433 0.2735 0.7139 4.1468 3-methylurate* 3-Methyluric acid 0.1269 0.1269 4.1217 1.2980 0.1269 0.1269 0.1269 0.1269 0.1269 0.2433 0.1269 0.1269 0.1269 0.1269 0.1269 0.1269 0.1269 0.1269 0.1269 0.1269 0.1269 0.1269 0.1269 0.1269 2.2535 0.1269 0.1269 0.1269 0.1269 0.1269 0.1269 0.1269 0.1269 0.1269 12.5966 0.1269 0.1269 0.3052 10.7759 0.1269 0.3062 0.1269 0.1269 0.1269 0.1269 0.1269 0.1269 0.1269 0.1269 0.1269 1 0.1269 0.1269 0.4122 0.1269 0.2014 0.2381 0.1269 0.1269 0.7628 0.1269 0.1269 0.1269 0.1269 5.1010 0.1269 1.3637 0.1269 1.0295 0.1269 0.1269 0.1269 0.1269 0.1269 0.1269 3-methylxanthine 3-Methylxanthine 1.0453 1.2575 0.6769 0.1318 0.4265 0.3024 0.1464 0.1318 1.6203 1.7897 1.1901 0.1766 1.4247 3.2573 1.5507 2.0746 0.5102 2.9486 0.6968 0.9127 2.9244 1.2690 1.3639 0.6240 0.1318 1.0699 0.8160 1.5146 1 0.4237 0.6421 0.1318 0.2657 0.1318 0.9717 2.2523 0.6567 2.1769 0.3567 1.2362 0.1318 3.0837 0.3713 0.1318 1.2260 0.6800 0.6244 0.4045 0.1318 0.9891 0.1318 0.2901 0.7181 3.7607 1.7658 1.7077 2.9253 2.4169 0.1401 0.1318 0.7859 0.2362 0.5966 2.7508 21.1583 2.2961 8.0193 1.5709 5.9428 1.1973 0.7336 0.1722 0.1318 0.6635 0.9949 3-(N-acetyl-L-cystein-S-yl) acetaminophen 3-(N-Acetyl-L-cystein-S-yl) acetaminophen 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3-phenylpropionate (hydrocinnamate) Hydrocinnamic acid 0.1498 1.2737 2.3858 0.6901 0.5714 0.1961 0.1414 0.2729 3.2562 2.2877 2.0873 0.0542 0.0542 2.2470 1.3956 1.5003 2.1314 2.7238 0.1455 1.3149 4.3765 0.6803 1.6841 1.3593 0.2022 0.5264 1.2273 0.5044 0.9480 1.4817 0.5846 0.0542 0.0633 1.3531 0.1304 2.0200 1.8939 2.4397 0.5615 1.1386 0.9082 1.0353 0.0542 5.4266 0.0542 0.8761 1.3464 1.4027 0.4502 1.2615 0.3315 0.8230 1.0283 0.5022 0.1130 1.2721 0.0542 0.0542 0.7479 0.5524 0.8023 0.0988 1.1887 0.8952 0.6746 0.2372 3.9380 1.4731 1.5245 0.7684 0.0616 0.0542 2.3421 2.1937 0.9717 3-phosphoglycerate 3-Phosphoglyceric acid 0.7452 0.5354 3.6226 0.4187 1.1597 1.1352 1.9537 1.8170 1.5728 0.5043 1.0504 1.1746 1 3.8381 7.3532 1.6973 0.9664 0.7584 0.7761 2.0667 1.3460 1.2787 0.4318 1.4805 1.3615 1.6541 0.8157 0.1433 4.1812 0.6844 4.3624 0.8163 3.3743 0.1890 0.2491 4.7921 0.3105 0.4343 2.2565 0.4577 0.6546 0.8676 1.2389 4.0781 0.8846 1.8168 2.0265 1.3966 1.2650 1.0379 0.4753 0.9900 0.4268 0.4516 2.6362 1.1411 0.5207 9.7509 0.8871 1.6998 0.6159 1.5869 1.6694 1.3969 1.2519 0.9382 0.3741 0.5641 0.1870 0.8029 0.4928 0.5209 0.6869 0.5612 0.6497 3-ureidopropionate Ureidopropionic acid 0.4613 0.7993 1.0785 1.7823 0.7476 0.9183 0.8880 1.1562 0.8890 1.0333 2.2940 0.6157 0.6295 0.6408 0.8368 0.9599 1.0592 1.0032 0.6579 1.1637 1.3774 1.1818 0.8591 2.8228 1.0455 0.2498 0.5057 0.8170 0.2498 0.8925 0.9968 0.4821 0.6798 0.7539 0.5716 1.0132 1.3424 0.8390 1.0967 0.6134 1.1016 1.2176 0.8111 1.0133 0.5173 0.6344 1.1543 0.8232 0.8788 1.1885 1.1624 1.5089 1.3071 0.9600 1.3932 1.6370 0.4212 0.9121 1.3795 1.7109 1.0573 0.8580 0.7066 0.9450 1.6461 1.0490 1.2307 0.5592 1.6373 1.6558 1.1478 1.2670 1.1748 1.0800 0.7132 4-acetamidobutanoate 4-Acetamidobutanoic acid 1.6279 0.9500 1.4710 0.3842 0.8121 2.8896 1.8406 1.3086 1.2187 1.8577 2.2689 0.7999 1.4804 0.9060 1.0142 0.6233 1.1411 1.7763 0.7149 1.2051 1.0285 0.5736 1 0.4239 1.7010 2.3683 0.6238 0.7583 2.3049 0.7754 0.4649 0.7997 0.9834 1.4949 1.4398 7.7772 1.5270 4.2764 0.5021 2.9681 1.9035 1.7771 2.2859 3.6526 0.9651 0.9491 2.1619 1.3582 0.6628 0.7043 0.7673 0.7240 1.0462 1.0230 0.8409 0.8849 0.7372 1.9164 0.7236 0.7195 0.3800 0.7423 2.8884 1.5707 3.5767 0.9309 6.7150 0.9961 1.5074 0.8522 0.5039 0.7585 0.5020 0.7171 0.8896 4-acetamidophenol Acetaminophen 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 7.5127 0.7870 1 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.8349 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 1.4500 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 0.7870 4-acetamidophenylglucuronide p-Acetamidophenylglucuronide 0.2969 0.2969 0.9056 0.2969 0.2969 0.2969 0.2969 0.2969 0.2969 0.2969 16.6369 0.2969 0.2969 1.3693 0.2969 0.2969 0.4134 0.2969 0.2969 0.4903 0.2969 0.2969 0.7372 0.2969 0.2969 0.2969 0.2969 0.2969 0.2969 0.2969 0.2969 0.2969 0.2969 0.2969 0.2969 0.2969 0.2969 0.2969 0.2969 0.2969 0.2969 0.2969 1.2532 0.2969 0.2969 0.2969 1.0944 0.2969 0.2969 0.2969 0.2969 0.2969 0.2969 0.2969 0.2969 0.7730 0.2969 0.2969 0.2969 0.2969 0.2969 0.2969 3.4755 0.2969 0.2969 0.2969 0.2969 0.2969 1.3047 0.2969 0.2969 0.2969 0.2969 0.2969 0.2969 4-acetaminophen sulfate Paracetamol sulfate 0.1104 0.1104 1 0.1104 0.1104 0.1104 0.1932 0.1104 0.1104 0.1104 25.8110 0.1104 0.1104 2.8759 0.1640 0.1104 0.9881 0.1145 0.8670 1.3946 0.1104 0.1104 1.6086 0.1104 0.1104 0.1104 0.1104 0.4467 0.1104 0.1104 0.1104 0.1104 0.1104 0.1104 0.1104 0.1104 0.1104 0.1104 0.1104 0.1104 0.1104 0.1104 1.4693 0.3018 0.1104 0.1104 1.4309 0.1104 0.1104 0.1104 0.1104 0.1104 0.1104 0.1104 0.1104 1.0791 0.1104 0.1104 0.1104 0.1104 0.1104 0.1104 6.2312 0.1104 0.1104 0.1104 0.5045 0.1104 4.9070 0.1104 0.1104 0.1104 0.1104 0.1104 0.1104 4-acetylphenol sulfate 4-Acetylphenyl sulfate 0.1872 1.3311 3.2437 0.6197 0.1872 0.7815 0.3948 0.4737 0.7235 1.1122 0.1872 0.1872 0.1872 0.7034 0.7619 1.2055 0.9596 1.1179 0.1872 0.6011 2.1688 0.4973 0.1872 0.1872 0.1872 0.1872 0.4960 0.9474 0.1872 0.1872 0.3921 0.2755 0.1872 0.1872 0.1872 1.9055 0.4736 1.4585 0.1872 0.6255 0.2635 1.4105 0.1872 1.7634 0.1872 0.3132 1.1529 1.1250 0.1872 5.4399 0.2648 0.8017 2.4900 0.1872 0.1872 8.0378 0.1872 0.5719 2.8561 0.1872 0.1872 0.4883 1.3930 1.5356 1.8427 2.6225 7.1114 0.7947 1.0404 1.7764 0.5341 2.3760 2.2244 0.1872 0.1872 4-allylphenol sulfate 4-Allylphenol sulfate 1.3518 0.9444 2.0161 4.1601 1.2169 11.6469 1.0464 5.6974 0.5195 1.1727 1.0414 0.1545 0.0094 0.1873 0.5813 0.4712 1.5937 5.4016 0.1248 1.1956 1.6292 0.5860 2.3038 1.1291 1.4567 0.6311 0.6074 0.6068 0.7220 0.2525 1.1382 0.7983 0.4762 0.3906 2.3171 1.2868 11.8546 1 0.7590 1.7102 0.2289 4.9376 4.0107 0.7231 2.7661 0.6768 1.4593 4.0152 0.1110 1.7017 0.2716 0.8096 0.8355 0.3183 0.2964 0.4872 2.8341 2.0479 0.2981 0.0599 0.9042 0.9578 0.2973 1.0220 1.8413 3.7189 4.8452 1.3098 4.7203 1.1329 0.8608 0.9545 0.6038 0.1216 2.0684 4-cholesten-3-one Cholestenone 1.2679 0.5847 0.8580 1.0111 0.9562 0.8428 0.6954 0.8963 0.9150 1.2563 1.0179 1.4425 0.7939 1.0365 1.1165 1.0162 0.8052 0.9551 0.8137 1.1328 1.0610 0.7977 0.6889 0.6776 0.9705 1.0542 0.8634 1.3678 1.1543 1.0621 1.5147 1.1307 0.8562 0.8206 0.6471 1.0213 1.1378 0.7477 0.6588 1.2613 1.1421 1.0894 0.9943 0.8768 0.9959 1.0895 0.9396 0.9017 1.3513 1.0063 1.3260 0.8178 1.0981 0.7698 0.7449 2.1830 1.0180 1.2996 1.3093 1.3998 0.6872 0.5402 1.0715 1.6817 0.8096 1.1334 0.7975 1 0.9907 0.8747 1.5374 0.8678 0.9296 1.0274 1.0355 4-ethylphenylsulfate 4-Ethylphenol 0.1381 13.2687 31.0945 1.6422 0.4734 0.2324 0.4416 1.5269 0.3889 1.5853 0.1169 0.1022 0.0234 0.7226 1.1276 3.0606 0.7293 1.4911 0.7090 1.4969 5.6011 1 0.9234 0.5378 0.2545 0.3190 3.4390 0.1541 1.0631 1.4402 0.2949 0.1187 0.0297 0.1873 0.3580 13.6141 0.3137 4.5763 0.5391 1.4815 2.4570 1.0701 0.1468 6.2071 0.1884 0.8533 9.6243 1.2513 0.2743 84.1880 1.6712 1.4714 0.6570 0.5557 0.3609 34.8342 0.2172 1.2461 7.0387 0.5415 0.3640 0.5176 1.7781 6.0664 0.8628 8.0103 5.6309 0.9148 1.3603 1.2244 4.3932 8.2276 5.9210 2.5830 0.8624 4-guanidinobutanoate 4-Guanidinobutanoic acid 0.7330 0.7549 1.0030 0.5075 0.4887 0.6600 1.1541 0.9663 1.2250 1.9137 0.9511 0.9202 0.8680 0.6395 0.5536 1.1353 0.8832 0.7649 1.0862 1.0494 1.5090 0.5929 0.8506 0.3235 0.5813 0.6436 0.7397 1.5006 0.6312 0.4433 0.7689 0.4709 1.4293 0.2862 1.2133 1.6812 0.5942 1.1308 0.6629 1.1811 0.4622 0.6480 1.0544 0.8321 1.1982 0.6365 2.1579 1.7949 0.9917 1.8766 2.5290 1.0874 1.5166 1.5834 1.1587 1 0.8493 1.0015 1.3391 1.8205 1.0378 0.8944 1.3658 2.6691 3.3991 2.2906 2.8128 0.7663 0.7324 3.3599 0.4739 1.7698 0.9385 1.0236 1.1383 4-hydroxy-2-oxoglutaric acid 4-Hydroxy-2-oxoglutaric acid 1.0326 2.1266 1.7718 0.4405 0.5779 0.9780 1.2820 1.2015 1.5088 1.0457 0.9112 0.8122 0.9926 0.6735 0.6457 0.6007 0.9138 1.6216 1.8109 1.1420 1.2759 0.7318 1.0629 0.8393 0.6535 0.9739 0.5358 2.2432 2.1486 0.7367 1.4204 0.8156 1.2876 0.5510 0.8058 1.6480 1.4453 1.2633 0.5375 1.4935 1.3980 1.2054 1.4387 1.7654 1.0432 1.4631 0.9113 0.9866 1.2485 0.8868 0.9428 0.9533 0.8051 1.1498 0.6583 1.2662 0.8602 1.1912 0.8276 0.6619 1.2294 1.3019 0.7952 0.9101 1.0937 1.3282 0.7796 0.9748 0.8602 0.5241 1.0173 1 1.2255 0.7660 1.2510 4-hydroxychlorothalonil 4-Hydroxychlorothalonil 1.0716 1.0768 1.4577 0.9129 1.1495 0.5949 0.7720 1.1179 1.5906 1.9120 0.4615 0.8337 0.5238 1.1653 0.4333 1.2797 1.2163 0.9149 0.8817 1.2994 1.9043 1.0517 2.6455 0.7415 0.6186 0.5567 0.7341 1.4633 1.7290 1.1750 2.1009 0.3354 1.6625 1.2724 1.7084 0.4832 1.5484 1.2642 0.6907 1.1935 0.4559 0.6696 1.0693 1.3835 0.7477 0.5385 1.4264 0.7842 0.7357 0.4267 0.8479 1.3079 1 0.9779 0.3213 0.8313 0.4426 1.0130 0.8453 0.6083 0.4616 0.7493 0.9749 0.8217 1.6084 1.6537 1.0714 1.2547 2.0594 1.2041 1.1261 1.2064 0.4512 0.5877 0.9658 4-hydroxycoumarin 4-Hydroxycoumarin 0.2610 1.8742 1.1017 0.3243 2.7219 0.2610 0.2610 0.4071 1.7595 5.7009 0.9023 0.2610 0.2610 2.9276 0.2610 2.8192 0.9929 2.1017 0.3044 0.3277 2.2751 0.5338 2.0145 2.2390 0.4261 1.0071 0.6557 0.4386 0.7874 0.3136 0.2610 0.2610 0.2610 0.2610 0.2861 5.0661 0.7157 1.6969 0.2610 2.9119 0.5365 0.3402 1.7260 1.1520 0.2610 4.5989 1.1455 5.9810 0.3791 2.6168 0.3088 0.6439 0.5134 0.2610 0.2610 0.8098 0.2610 0.2610 0.4093 0.2610 0.2996 0.2610 0.2610 0.9522 2.4523 0.2610 5.5900 1.5307 0.5334 1.1496 0.2610 0.2610 0.7279 1.1851 2.5417 4-hydroxyglutamate Erythro-4-hydroxy-glutamic acid 0.4780 0.2652 0.2684 0.6289 0.2652 1.6546 1.3534 0.2652 0.5445 0.5218 0.2652 1.2096 0.6103 0.4521 1.7976 0.7055 0.9935 0.2652 1.6884 0.9101 0.2652 1.6702 0.3499 2.2332 1.3021 1.5954 1.0900 1.5393 0.3223 0.9032 1.4704 0.5948 0.3265 1.4198 0.4374 1.0345 0.7276 1.0575 0.2652 0.2652 0.8112 0.5658 1.1730 0.6109 0.8088 0.7104 1.2828 2.3713 1.0167 0.2652 0.4817 0.2652 0.2652 0.4650 1.8793 1.3833 0.6033 1.2416 6.2394 1.5606 1.7079 1.1628 0.9538 0.7732 0.9166 0.2652 1.5765 0.8100 0.8900 2.5637 1.9601 0.8472 1.0065 1.8815 2.8190 4-hydroxyhippurate 4-Hydroxyhippuric acid 0.9277 0.4086 2.3072 0.9525 0.5156 2.7287 2.7586 2.0535 1.0158 3.1856 1.6956 2.4060 1.6227 0.6105 0.7231 2.0221 0.7797 0.6630 0.6122 0.9284 1.4677 0.8018 0.7187 0.6795 0.8350 0.4232 1 2.2716 0.5014 0.7765 0.8978 2.9631 1.0114 0.1320 1.1504 2.3340 0.7108 1.5715 0.8811 0.7136 0.1227 1.0258 1.5500 2.9106 1.9379 2.0164 1.2256 1.3959 0.8257 0.9943 0.7859 1.1203 0.7015 0.6761 4.2059 3.1512 0.1801 1.4006 4.3643 0.4994 0.5164 1.0504 1.4005 0.7929 3.4730 3.7366 8.2217 0.9036 0.6203 3.5837 1.1291 3.8202 0.6517 0.4556 0.4938 4-hydroxyphenylacetylglutamine 4-Hydroxyphenylacetylglutamine 0.4501 0.6199 1.1761 0.3588 0.3994 0.3588 1.1817 0.3588 0.4985 2.7995 1.4752 2.2628 1.5197 0.3588 0.9272 1.1158 0.3791 1.3398 1.2775 1.5125 1.3890 0.6646 1.3039 0.4882 0.3588 0.3809 0.3588 0.6847 1 0.3588 0.7292 0.3588 0.3588 0.3588 0.6197 3.1111 1.0658 1.1921 0.9281 0.5624 0.3588 0.7061 0.4900 1.9428 1.7763 1.4311 1.7494 1.4900 1.0864 0.7790 2.2062 0.9945 0.5809 0.3588 0.9639 4.3997 0.4844 0.5458 3.7008 0.3588 0.8593 0.3588 1.3552 1.7994 0.8955 0.7047 4.7286 1.3787 0.3588 1.2099 0.8122 0.5790 0.5726 1.0044 0.9677 4-hydroxyphenylpyruvate 4-Hydroxyphenylpyruvic acid 0.5872 0.6434 0.5426 1.3262 0.7406 0.9818 1.1603 0.5523 0.6787 1.3361 1.8712 1.6136 0.8318 0.6207 0.8221 2.0759 0.6940 1.2292 0.9974 1.0608 0.8589 0.7941 0.5632 1.3505 0.4644 0.6550 0.8352 1.3057 1.0108 1.8104 1.3812 0.9941 0.5517 0.5072 0.7835 0.9041 0.6842 1.1013 2.0066 0.7460 0.9824 1.2077 0.7289 1.3632 0.9671 0.6880 1.0531 1.8824 0.9806 0.6810 0.7737 1.2236 0.9911 0.4622 1.4740 2.1148 0.8952 1.0201 2.1539 1.8276 1.0433 1.3798 1.1577 1.4132 1.1034 1.3079 1.7747 1.0388 0.7948 1.9964 1.9595 0.7614 1 1.0334 1.7277 4-imidazoleacetate Imidazoleacetic acid 1.1683 1.0557 1.5382 1.2632 1.3631 1.0419 0.9343 0.3923 0.1747 1.3310 0.4468 1.4053 0.1747 0.2802 0.1747 0.1747 1.0523 0.4711 3.1129 0.8866 0.9075 1.7181 1.0424 0.1747 0.1747 0.1747 0.1747 0.6844 0.1747 0.7280 1.1123 0.1806 0.1747 0.1747 0.5560 0.1747 1.9548 0.1747 1.7143 1.1023 1.7673 0.8550 0.1747 1.5297 1.7543 0.7973 1.0206 0.8464 1.2181 0.1747 0.2698 0.5774 0.1747 0.8342 0.9794 1.0475 0.1747 0.6368 0.1747 0.8476 1.2826 0.7022 1.0476 1.7128 1.2286 1.9831 0.6091 0.6170 0.6761 0.1747 0.1747 1.7320 0.3625 0.9336 0.9619 4-methyl-2-oxopentanoate Ketoleucine 0.6040 0.7887 0.7862 0.8844 0.8500 0.8228 0.8301 0.9666 1 0.8924 0.5679 0.6013 1.3951 0.8096 0.9237 1.2341 0.4931 1.0208 0.5710 0.9853 0.6654 1.4075 0.7205 0.8446 1.1125 0.7768 0.9117 1.3086 1.0232 1.0036 0.8632 0.7669 0.7683 1.1549 1.0143 0.9458 0.9150 0.9036 0.8435 1.2351 0.8351 0.8643 0.6525 0.9238 1.3238 1.1003 1.1539 1.1685 1.0546 1.0683 1.3079 1.1985 1.0851 1.3045 1.3374 1.4095 1.2513 0.8520 0.8419 1.6414 0.8768 1.2335 1.4584 1.2271 0.8277 1.3482 1.3800 1.1752 1.4024 0.9462 1.8316 1.2106 1.2995 1.5392 1.2455 4-methylcatechol sulfate 0.3703 0.5935 0.7304 0.1893 1.0697 1.1840 0.0989 3.0442 0.4917 1.9456 2.9942 0.7179 1.2531 1.3722 0.6885 0.8749 2.3469 6.7070 0.7950 1.1716 1.4057 2.0507 0.6857 0.3570 1 0.4183 3.8572 1.7015 1.1361 2.5485 0.6949 0.5368 1.0009 0.7936 3.8400 1.0566 1.0460 0.9970 0.4614 0.6560 0.3405 2.6005 0.9794 2.3568 0.6508 1.0490 2.3343 1.8304 0.9616 6.0511 0.8526 0.4212 0.9996 0.6865 1.1574 4.7304 0.0130 0.2468 1.5699 1.9314 0.5695 0.8754 0.6640 0.9204 0.9829 1.0124 4.5848 0.7996 0.8607 6.3912 0.1539 1.4790 1.2895 2.4984 1.2774 4-vinylguaiacol sulfate 4-Vinylguaiacol sulfate 0.3061 0.3061 0.3061 0.3061 0.3061 1.3269 0.4395 0.3061 0.3061 25.7517 0.3061 0.5549 0.3061 0.3061 0.3061 1.0009 0.3061 0.3061 0.3061 0.3061 0.6282 0.3061 0.3061 0.3061 0.3061 0.3061 0.5359 0.3061 0.3061 0.3061 0.3061 0.3061 0.3061 0.3061 0.3061 1.9801 0.3061 7.6468 1.0610 0.3061 0.3061 0.3061 0.3061 9.4027 0.3061 0.3061 0.3061 0.4883 0.3061 0.3061 0.3061 0.3061 0.3061 0.3061 0.3061 0.6198 0.3061 1.8302 3.8100 0.3061 0.3061 0.3061 0.3061 0.3061 3.6179 0.3429 13.1952 0.3061 0.3061 0.5702 1 0.5692 0.8628 0.3061 0.3061 4-vinylphenol sulfate 4-Hydroxystyrene 0.1386 0.7901 0.9203 0.6089 0.5933 1.2338 1.2459 0.3723 0.2121 12.4835 0.3000 0.4558 0.1801 2.2187 2.9794 14.6390 0.5815 0.7473 0.5110 0.8960 6.5842 2.5526 4.2366 0.4142 0.1774 0.2875 0.3171 0.9835 0.3080 0.2711 0.6592 0.3907 0.2037 0.1185 0.4056 12.9476 0.2076 3.1483 0.7220 0.2617 1.5812 1.9185 0.4488 2.7337 2.3776 1.1388 0.7985 5.5007 0.5479 2.3294 1.9018 1.6037 1.2827 0.5906 2.4196 5.7113 2.1028 3.4048 24.9336 0.4826 1.0746 0.3411 5.0987 2.3940 1.2663 0.9533 45.2310 1.2463 1.2357 1.2070 2.5784 3.0890 1.4272 0.2863 1 5_6-dihydrothymine Dihydrothymine 0.8904 0.6288 0.7569 1.2871 0.7808 0.9150 0.9673 0.9968 0.9767 0.9286 1.3173 1.0810 0.9260 0.6949 1.0724 1.0597 1.0175 1.3360 0.7803 0.8629 1.0120 0.8364 0.6656 1.7022 0.6573 1.0557 1.5305 1.2176 0.7569 1.5507 0.8176 0.8502 0.6783 0.6429 1.0154 1.1847 0.8591 0.8730 1.1318 0.9431 0.9906 0.8680 1.0608 1.1936 1.0081 1.4619 0.9427 0.7946 1.1092 0.6877 1.0979 0.9915 1.5681 1.1187 1.5637 1 0.8040 1.1167 1.0317 1.2668 1.0032 0.9295 1.1728 1.1028 1.0950 1.2035 0.9361 1.1771 1.3484 0.9503 1.0598 0.7871 0.8751 0.9504 1.6856 5-acetylamino-6-amino-3-methyluracil 5-Acetylamino-6-amino-3-methyluracil 0.3215 1.2301 0.7180 0.2109 0.5499 0.7431 0.0658 0.0658 0.2083 14.8732 3.5895 0.1753 1.6651 0.8365 1.7977 3.8444 0.5921 1.0010 0.5474 2.1813 9.0886 0.1932 6.9465 2.0389 1.1060 0.2997 0.2831 2.2636 0.0983 2.7578 0.0777 0.6033 0.0913 0.3839 4.7504 0.8684 0.8488 2.3300 1.9674 4.4479 0.0658 0.4169 0.0833 0.2361 0.7205 1.2905 2.9848 0.0658 0.5261 0.0658 0.0658 0.0658 3.8996 0.7659 6.0720 4.9531 6.4553 8.1453 1.4761 0.0658 0.1024 0.5479 1.7420 1.2790 10.1115 0.7883 3.6204 5.0066 1 6.5857 7.5078 0.2398 0.0658 0.5519 0.3798 5-acetylamino-6-formylamino-3-methyluracil 5-Acetylamino-6-formylamino-3-methyluracil 0.5249 0.8067 0.3320 0.2430 0.4891 0.5348 0.2430 0.2430 0.2430 7.9148 2.3456 0.2430 1.4738 0.2430 0.6911 4.4548 0.3366 1.1560 0.2430 1.4788 6.4832 0.2430 6.6421 2.8058 0.9350 0.5814 0.2430 0.9522 0.2430 2.2048 0.2430 0.8552 0.2430 0.2430 9.2090 0.7990 0.5287 1.9565 0.6714 4.5052 0.2430 0.5281 0.2430 0.3407 0.4214 0.5827 1.8054 0.2430 0.5812 0.2430 0.2430 0.2430 2.3798 0.7340 4.2151 1.3978 3.8074 3.0163 1.9764 0.2430 0.2430 0.8803 0.5451 1 4.3713 0.3547 1.2704 6.2381 1.8445 3.3397 8.3170 0.2586 0.2430 0.5635 0.2430 5alpha-androstan-3alpha_17alpha-diol monosulfate 0.7816 0.7121 0.4112 0.4112 0.9892 0.6577 0.4771 2.3449 0.4112 0.4747 0.4112 0.4112 1.5594 0.7998 0.4112 0.4112 0.5500 0.5331 0.4112 1.2563 0.6812 1.1296 0.9514 0.6087 0.4112 0.4112 0.4112 0.8183 0.4112 0.6350 0.9127 0.4112 0.7554 2.2858 1.4215 0.5159 0.4112 0.5550 0.4112 0.4112 1.0511 0.4112 1.0081 0.4112 2.0657 1.5756 1.6859 3.5641 0.4112 1.4954 1.0857 0.9919 0.8642 1.9235 0.6618 1.0221 2.2443 0.4112 0.4112 0.4112 0.4112 1.6336 0.7104 0.4112 1.1032 1.3310 0.4112 3.4139 6.2577 1.9868 0.4112 0.6850 2.1183 0.6811 1.8174 5alpha-androstan-3alpha_ 17beta-diol 17-glucosiduronate 0.1687 0.1687 0.1687 0.1687 0.1687 0.1687 0.9957 0.1687 0.1687 0.1687 0.1687 0.1687 1.3296 0.1687 0.1687 0.1687 0.7716 0.1687 0.1687 0.1687 0.1687 0.1687 0.1687 0.1687 0.1687 0.1687 0.1687 0.4736 0.1687 0.8277 0.5866 0.1687 0.1687 0.1687 0.1687 0.1687 0.1687 0.1687 0.1687 0.1687 0.1687 0.1687 0.1687 0.1687 0.8363 0.9020 1.7708 2.0495 3.4050 1.8026 1.7167 1.0178 0.1687 0.1687 1.0754 0.6981 1.0239 1.0568 1.0043 1.4971 0.8476 1.3736 0.1687 1.1956 0.1687 2.0359 0.1687 0.8056 0.4670 1.4427 0.2647 0.8742 0.9897 0.1687 0.8062 5alpha-androstan-3alpha_17beta-diol disulfate 5alpha-Androstan-3alpha,17beta-diol disulfate 2.8267 0.0651 1.0081 0.2855 0.2242 0.9978 0.7693 0.6047 0.2306 0.0651 0.0651 0.0786 1.1168 0.3486 0.0651 0.0651 0.3451 0.0651 0.2515 0.7325 0.0651 0.6831 0.7254 1.0022 0.2551 0.3709 0.0651 0.4818 0.1335 0.0651 0.0651 0.3118 0.5452 0.6523 1.3765 0.0651 0.0651 0.9913 1.3710 0.8702 1.2170 0.1218 0.5468 0.2727 2.8907 5.8208 3.5551 2.9140 1.6764 2.7622 1.4936 1.0459 0.0651 4.4536 1.9291 0.3642 1.6364 0.9879 0.9042 1.1576 0.7954 2.0151 1.3543 0.0651 1.6359 1.7621 1.0431 2.8418 2.3628 1.9043 0.3959 2.0034 4.8735 1.6369 3.1785 5alpha-androstan-3alpha_17beta-diol monosulfate (1) 1 0.4811 1.3281 0.2728 1.2836 1.4528 1.8179 1.6330 0.4075 0.2098 0.2352 0.5029 3.2398 0.6219 0.3440 0.4750 0.8310 0.7187 1.2674 0.6565 1.1096 1.0925 0.9477 0.4717 0.4976 0.1236 0.8173 2.0108 0.1917 1.2620 2.9197 0.4489 1.2111 1.0552 1.8696 0.5643 0.3803 0.3065 0.4076 0.7272 1.4168 0.0671 0.9741 0.5793 4.0518 1.0598 1.7834 5.0987 0.7679 1.6606 2.3636 0.8888 0.4102 2.0595 0.5266 1.3102 1.9779 1.6122 1.1325 0.7090 0.2210 2.1446 1.0737 1.0728 0.8660 2.0235 1.0695 2.6111 1.9151 3.4073 0.4871 0.6705 1.5427 0.4520 1.9116 5alpha-androstan-3alpha_17beta-diol monosulfate (2) 0.4194 0.0651 0.5160 0.1723 0.0651 0.4744 0.3346 0.0651 0.1585 0.0651 0.0651 0.0651 0.5693 0.0651 0.0651 0.0651 0.0651 0.0651 0.0651 0.3317 0.0651 0.0651 0.0651 0.2812 0.0651 0.0651 0.0651 0.4396 0.0651 0.0651 0.0651 0.0651 0.0651 0.0651 0.8371 0.0651 0.0651 0.8311 0.6793 0.4618 0.5895 0.0651 0.0651 0.0651 3.1326 11.8922 5.0138 2.4678 4.0521 2.7940 1.6316 1.5076 0.0651 6.1665 2.7525 0.6574 2.4458 2.9723 0.2454 0.5980 0.7546 0.7187 1.1080 1.2469 0.8920 1.8101 1.8007 4.5889 4.5087 1.8140 0.1944 2.5604 4.0868 1.2783 7.5813 5alpha-androstan-3beta_17alpha-diol disulfate 5alpha-Androstan-3beta,17alpha-diol disulfate 0.7968 1 0.0701 0.3046 1.0149 1.2369 0.8026 1.5180 0.4919 0.5217 0.0701 0.2573 1.4552 0.1851 0.3494 1.4591 3.0027 1.3638 0.3308 0.5510 2.7525 0.2929 1.2500 0.3340 0.4157 0.6871 1.5671 0.5007 0.2502 0.5444 4.2578 0.5336 0.6716 0.9911 1.1706 0.2804 1.4875 0.3749 0.1039 0.7015 3.0853 0.0701 0.4344 2.2225 1.7455 2.0170 2.9015 3.2500 1.0497 1.5359 1.3945 2.6693 4.0755 0.8789 0.5224 0.6285 1.5366 1 0.5390 0.9076 0.6789 1.0370 1.2805 1.7376 0.7682 1.6327 1.7163 4.2894 1.9545 1.7181 0.4779 0.7745 3.7542 1.0241 1.8441 5alpha-androstan-3beta_17beta-diol disulfate 1.2432 0.9743 1.6664 0.3199 0.6696 1.6009 1 1.3750 0.5407 0.2274 0.2205 0.3299 1.7469 0.7566 0.3135 0.6941 0.2654 0.7754 0.5296 1.0595 1.0240 0.6822 1.3829 0.5269 0.5050 0.1692 0.3222 1.1086 0.1334 0.9421 2.4463 0.4849 0.9025 0.8915 2.7713 0.3794 1.0996 0.7742 1.2334 1.3414 1.3089 0.1838 0.9800 0.2187 2.0584 2.3271 1.5649 2.4553 0.8709 1.4733 2.5032 1.4842 1.2894 1.7129 0.9860 0.9133 1.7300 1.1411 0.5341 3.5717 0.3436 1.4753 0.9577 2.1112 0.9531 1.7590 1.3003 2.8518 1.8979 1.3773 0.8853 1.2015 1.1918 0.4269 2.6338 5alpha-androstan-3beta_17beta-diol monosulfate (2) 0.5846 0.4918 0.9852 0.1884 1.2569 1.4760 2.0904 1.3247 0.6165 0.2182 0.1817 0.3148 4.3412 0.8560 0.2889 0.9588 0.6972 0.7563 1.0148 0.7256 1.6373 1.1752 1.3164 0.2804 0.3484 0.2090 0.6975 1.9576 0.1817 1.2033 2.7509 0.6336 1.0586 0.8816 2.0474 0.3593 0.6503 0.2096 0.3771 0.8947 1.1244 0.1817 0.8418 0.6193 3.5862 0.8397 1.3519 4.1724 0.6409 1.4009 3.6492 1.2028 0.6661 1.4815 0.6167 1.3620 1.7059 1.7006 0.7222 1.2641 0.2084 1.9174 1.1846 1.5280 0.7055 2.5476 1.6610 3.8546 2.4971 2.9866 0.5805 0.8493 1.5388 0.1817 2.9364 5alpha-pregnan-3(alpha or beta)_20beta-diol disulfate 1.3975 1.8180 1.5910 0.2990 9.8642 2.1754 1.8340 1.1216 0.3494 0.1275 0.7863 0.2213 4.9663 0.5699 4.2811 0.6415 1.9938 7.0153 4.3103 1.6121 8.1924 0.3594 8.8694 20.5640 0.6543 30.5180 0.3523 2.2611 0.5291 0.5203 3.5644 0.9125 3.7704 1.1530 0.7900 0.6381 0.3675 0.2987 10.3576 1.5575 7.2797 0.3866 1.2079 1.8827 0.7886 0.8750 0.9299 1.5223 1.4319 1.0683 0.3945 0.9603 0.1275 1.1736 0.3722 0.1275 0.5908 0.2125 1.0813 0.9551 0.6486 1.0516 2.1269 0.1432 0.7275 0.9957 0.1730 0.5372 1.5396 0.9100 0.1275 0.6824 2.1574 0.2759 1.0043 5alpha-pregnan-3beta_20alpha-diol disulfate 5alpha-Pregnan-3beta,20alpha-diol disulfate 0.8327 1.5199 0.8104 0.5826 10.4149 1.6119 3.7044 1.1139 0.3994 0.2496 1.6472 0.4402 2.8971 1.3111 4.1106 3.4179 2.1454 6.9836 2.9237 1.2214 10.3728 1.0081 6.8720 8.6518 0.6495 23.2954 1.0206 1.9570 0.6664 0.7568 7.2832 1.0552 1.9270 0.6796 1 0.5493 0.4826 0.2685 6.8443 0.8872 3.6020 0.8086 0.9849 2.4629 0.7939 1.7080 1.0652 1.5356 0.8574 0.8263 0.4725 1.2903 0.5532 0.9436 0.4170 0.1481 0.3827 0.2544 0.9607 0.6347 0.3931 1.1732 1.9437 0.4780 0.8904 0.8633 0.6915 1.0974 1.0426 1.1016 0.1932 0.7433 2.0198 0.8846 0.8174 5alpha-pregnan-3beta_20alpha-diol monosulfate (2) 0.4792 0.6216 0.5340 0.4982 26.3568 1.3480 3.2108 0.9859 1 0.6864 1.6992 0.4907 3.5406 0.8219 5.6285 1.9787 2.9499 14.0091 4.6564 0.9447 19.6064 1.1994 7.9583 6.0289 0.4273 37.9977 1.6222 3.6889 0.7380 1.2097 6.7320 0.7909 1.8568 0.5929 0.6535 0.6824 0.5246 0.3969 5.9018 0.7277 4.0779 1.0139 0.5861 1.9642 0.7821 2.1465 1.1149 1.6766 1.2960 0.7071 0.5191 1.5150 0.8279 0.7329 0.4299 0.3213 0.3557 0.7006 0.6091 0.2880 0.3375 0.6130 2.4697 0.2306 0.5024 1.0100 1.0580 1.4015 1.3167 1.0592 0.1842 0.8458 2.0027 0.8652 1.4498 5alpha-pregnan-3beta_20beta-diol monosulfate (1) 0.8850 1.0893 1.1010 0.5578 22.8094 2.0670 2.0124 1.7679 0.6545 0.3799 0.8904 0.3436 3.9875 0.5594 5.5999 0.5077 2.4206 10.2017 4.8215 1.2816 10.5758 0.8694 7.5063 8.8595 0.4314 24.3255 0.8058 3.7942 0.8650 1.0780 3.5498 0.9921 3.1563 1.0079 0.8791 0.8550 0.6169 0.5423 5.5320 1.2885 4.3367 0.7526 0.8326 1.6825 1.1246 1.2234 0.9757 1.4985 2.1629 0.6346 0.4585 1.1003 0.3168 1.1658 0.5274 0.1860 0.7849 0.5241 0.7901 0.4778 0.5750 0.7874 2.0986 0.1161 0.5669 0.9279 0.4670 1.6593 2.8758 0.8798 0.1161 1.0528 1.8221 0.5737 1.6265 5-bromotryptophan 5-Bromo-tryptophan 1.2276 1.2764 0.9199 1 0.6775 0.4532 0.9170 0.8852 1.1095 0.6173 0.7220 1.0555 1.1182 1.0969 0.7227 1.3084 0.8459 0.8128 0.7710 1.3392 0.9491 1.0710 1.1044 0.9005 1.0517 0.5499 0.5998 1.0776 1.0632 1.0130 1.0312 1.0955 1.0107 0.6465 0.7884 0.7191 0.8415 0.8568 0.6799 0.6368 0.8764 1.0151 1.0627 0.8511 1.0877 1.1942 1.0701 1.5596 2.0367 1.2854 0.7676 1.1537 0.8540 0.7579 0.7251 0.6633 1.0174 1.2879 1.0095 0.8192 0.7583 1.2646 1.2975 1.1849 0.9335 0.8027 0.7475 1.0794 0.9062 1.0436 0.9063 0.9011 1.4940 1.4964 1.3459 5-dodecenoate (12:1n7) 5-Dodecenoic acid 1.5038 2.0087 1.0295 1.1105 1.7245 0.8859 1.1447 1.7735 2.0669 1.4038 1.0418 1.3343 2.1120 1.7983 0.9624 2.0659 1.5290 1.8657 0.6123 1.5847 2.1578 1.2531 1.2682 1.2251 1.3524 1.7351 0.5123 0.5157 0.9990 2.6712 0.9021 1.9283 0.7995 1.4105 4.1049 0.8333 0.7712 0.4794 2.3033 1.3338 0.7804 1.1571 4.0077 0.8423 1.1871 0.8013 0.8762 0.3673 1.0038 0.8757 0.7782 1.1444 1 0.7209 0.9679 0.6888 0.9451 0.9687 1.5410 1.3347 0.4470 0.7946 0.8378 0.5019 0.3761 0.6146 0.4332 0.7784 0.5617 0.4170 0.5702 0.3953 0.6630 1.1447 0.8148 5-(galactosylhydroxy)-L-lysine 5-(Galactosylhydroxy)-lysine 1.0907 1.2747 1.0878 1.1120 0.8962 0.9247 0.9449 0.8796 1.4346 1.1072 1.8111 0.9034 1.2461 0.4012 1.6196 0.5642 0.8093 0.8725 0.8408 1.2733 1.0985 0.6622 0.7626 1.4571 0.8650 0.6864 0.7463 1.1447 0.9953 0.9131 1.0720 0.6060 0.9194 0.5186 1.0006 0.8974 0.7791 1.0337 1.0963 0.6391 0.7284 1.5632 0.7226 0.7076 1.1148 1.1788 1.4560 1.3679 1 0.8883 1.3275 1.1758 0.9954 1.1674 1.2392 1.3104 0.8215 1.0617 1.7966 1.5872 1.0343 0.6762 1.4457 1.0544 0.9684 0.8398 0.8089 0.9791 0.6352 1.3710 1.0353 1.0676 0.9474 0.9303 1.1001 5-hydroxyhexanoate 5-Hydroxycaproic acid 0.1987 0.2660 0.1987 0.4776 2.1730 0.1987 0.7262 0.1987 0.1987 1.9424 1.6079 0.1987 0.1987 0.1987 0.1987 0.1987 0.9571 1.8311 0.3931 0.7442 1.5435 0.5726 0.1987 0.6097 0.1987 0.1987 0.7454 0.9982 0.8452 0.1987 1.0951 0.1987 0.1987 1.5413 1.6042 0.1987 1.0952 2.0464 0.1987 0.1987 1.5622 0.9569 0.1987 1.9627 0.1987 2.3201 1.1653 1.0483 0.1987 0.1987 0.1987 1 1.8282 0.1987 0.1987 0.1987 0.2430 0.7459 0.6804 0.1987 0.1987 0.1987 0.5894 0.5353 1.0498 0.1987 0.1987 0.1987 1.0010 1.0488 0.1987 0.1987 0.1987 0.1987 0.4136 5-hydroxyindoleacetate 5-Hydroxyindoleacetic acid 0.4290 1.1297 0.8710 0.4290 0.5579 1.3777 1.3962 0.4290 1.1809 2.3234 1.4035 0.6452 0.4290 0.6233 0.8657 0.8834 0.4290 0.6451 1.2315 1.5351 1.5646 0.9532 0.4290 0.4290 0.4290 0.8064 0.4290 0.6181 1.5640 0.4290 1.0243 0.7233 0.8634 0.8176 0.4290 0.8373 0.8268 1.1463 1.1573 0.6249 0.4290 0.8076 0.9757 0.4290 1.3017 0.4290 0.6381 1.0828 0.8379 1.5162 1.2415 0.8981 0.6514 0.8220 0.4290 0.9314 1.1457 1.1921 1.0561 1.5776 0.4290 1.0476 0.9518 0.9601 1.6166 1.1372 1.9065 0.9133 1.0475 1.0903 1.2797 0.8351 1.0804 1.1496 0.6276 5-hydroxylysine 5-Hydroxylysine 1.1096 0.7841 1.1863 0.6997 1.0916 0.6970 1.1438 0.7825 0.8954 0.9649 1.1092 1.5408 1.2214 0.5001 1.3863 0.5777 1.0612 1.0216 0.7141 0.8865 0.7764 0.6018 1.0136 1.0782 0.9009 0.9718 0.6885 1.7769 1.1852 1.0933 1.7018 0.7030 0.7940 0.4648 0.8881 0.6043 0.7072 0.8527 0.6936 0.9446 1.0249 2.3138 0.8650 1.1455 1.0786 0.8614 1.1671 1.2171 1.0272 0.8216 1.1444 1.2309 0.8522 1.0460 1.3794 1.2074 1.4040 0.8397 0.9377 0.9829 0.6284 0.6773 1.2062 1.7836 0.9331 1.6151 0.5729 1.1321 0.7741 1.2243 1 0.8291 1.0833 2.1200 1.1012 5-methylthioadenosine (MTA) 5'-Methylthioadenosine 1.1029 1.1086 0.9698 0.9327 1.0672 0.9944 1.2390 0.7628 1.3106 1.3338 1.1197 1.0415 0.8749 0.4330 0.6255 0.7635 0.6951 0.9639 0.8243 0.9586 0.7550 0.6893 1.0796 0.8084 0.7010 0.6356 1.0237 1.5318 0.6731 1.1717 0.9989 0.6469 0.9380 0.8216 0.9852 0.6554 1.0235 1.2296 0.9453 0.9062 1 0.9022 0.8153 0.7601 1.2359 1.1401 1.1712 1.5074 1.2216 1.2090 1.2357 1.1862 1.4717 1.2985 0.8802 1.6945 1.0962 0.4763 1.3129 1.2770 0.9961 0.9686 0.9635 0.9485 1.0190 1.1152 1.3920 0.9532 0.9191 1.2058 1.2476 1.2435 1.1694 1.0329 1.3952 5-methyluridine (ribothymidine) Ribothymidine 0.7914 1.1983 0.8842 0.9277 0.8646 1.1197 1.0332 0.7343 0.8929 1.0850 1.0796 0.9123 0.9057 0.8179 1.0483 1.1439 0.8951 1.0716 0.9425 1.0599 0.9784 0.8616 0.9458 0.6125 1.0962 0.7236 0.9361 1.2230 0.8702 0.8421 0.9166 0.9447 0.9731 0.6553 1.1231 1.1679 0.7332 0.6782 0.9847 1.1109 0.6465 1.1641 0.8745 0.9942 1.2002 1.1204 0.9728 1.1878 1.1742 1.0878 1 1.1129 0.9866 1.1473 0.9150 1.0079 1.0769 0.9946 1.0720 0.9242 0.8470 1.1025 1.0937 1.0997 1.0586 1.1751 1.1067 1.1444 0.8759 1.2141 0.8508 1.0058 1.1355 1.1605 1.4304 5-oxoproline Pyroglutamic acid 0.7977 1.1441 1.1625 0.7855 0.9239 0.7781 0.8350 0.9775 1.0604 0.8311 0.8461 0.8789 1.1010 1.0050 1.0639 0.7297 1.0544 1.2793 0.9077 1.2421 0.9976 0.8426 0.9410 0.9696 0.7811 0.8110 0.8247 0.9371 1.0696 0.9833 1.1173 0.8684 1.1200 0.7965 0.8343 1.0980 0.8508 0.8808 0.9236 1.1914 0.7083 1.0551 1.1080 0.9992 1.0799 1.3444 0.9258 1.0742 1.1018 1.3649 0.9560 1.0640 1.2808 1.6076 1.2779 0.8644 0.9307 1.6469 0.8422 0.9926 1.0213 0.9972 1.1937 1.1729 1.2191 1.0812 1 1.0495 1.1570 1.3143 0.6478 1.2388 1.1323 0.9688 1.2069 6-hydroxyindole sulfate 6-Hydroxyindole sulfate 0.6807 1.4888 0.8693 0.7114 1.0171 1.6061 0.6792 0.1909 0.5188 1.3710 1.5038 1.6731 0.2007 1.7651 0.9396 0.7771 0.1997 2.1466 2.1538 1.0585 0.5301 1.6000 1.1823 2.0069 1.1420 0.5381 0.7303 0.1698 0.7618 0.9008 0.4944 0.7874 0.8240 0.6791 0.2713 1.1397 0.4625 0.6377 1.7755 0.6249 1 0.9786 0.3746 4.0121 1.4487 1.4145 1.6763 1.6620 1.1711 1.3075 1.1510 1.4548 0.8780 1.5655 0.5748 1.2384 0.0196 0.1682 2.4445 0.9024 0.7422 0.5394 1.3989 2.3499 0.8132 0.5077 1.4402 2.2079 1.4041 3.1402 0.4961 0.7453 2.2536 1.7290 1.0172 6-oxopiperidine-2-carboxylate 6-oxopiperidine-2-carboxylic acid 0.7306 0.4509 0.5867 1.0554 1 1.9114 1.0605 0.7176 1.0350 0.7762 1.4237 1.4078 0.7438 0.7611 0.8982 1.1474 0.3770 0.8118 1.1961 1.0665 0.8745 1.6665 0.9027 0.7684 0.8316 1.2692 1.5132 0.8771 0.6961 0.8177 0.8458 0.9907 1.5301 1.1945 1.1146 0.5334 0.6065 1.2081 1.1027 1.1199 1.9242 0.6081 0.6290 1.3261 0.4304 1.0508 1.5962 0.9199 0.8988 0.2975 0.5689 0.7471 1.2503 1.1471 1.1879 0.7728 0.6632 1.8754 1.1177 1.1742 1.0458 1.1398 1.1603 1.0529 0.4928 0.4925 1.9914 0.9975 1.3379 0.9049 1.3821 0.7672 1.0756 0.7579 1.1170 7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca) 7alpha-Hydroxy-3-oxo-4-cholestenoic acid 0.7017 0.6436 1.4324 0.9164 0.8955 0.6660 1.1562 1.2975 1.1556 1.2273 1.0159 0.8465 0.8931 0.8230 0.8247 0.9401 0.7371 0.7209 0.7459 0.9759 1.0040 0.8614 0.8155 1.1342 1.0876 1.0800 0.9846 1.1495 0.9402 1.0774 0.8733 0.7677 0.7615 0.4620 1.1080 1.7561 0.5754 0.6871 0.7408 0.7818 0.9091 0.6969 1.3175 1.0275 1.2070 1.1923 1.2865 1.3886 2.0902 1.5897 1.4313 0.8543 1.4569 1.1589 1 1.8150 1.0826 2.4063 0.8099 0.9604 1.1675 0.9299 1.3902 1.5882 0.9419 1.2021 0.8579 0.8495 0.8597 1.2163 1.4244 1.1481 0.7991 1.0156 1.7116 7-hydroxyindole sulfate 0.4485 0.4485 0.4485 0.4485 0.4485 0.4485 0.4485 0.8559 0.5290 0.4485 0.4485 0.6946 0.4485 0.7454 0.4485 1.0168 0.4485 0.6012 1 0.4485 0.4485 1.5615 0.9214 2.0042 0.4485 0.4485 0.4485 0.4485 0.4485 0.4485 0.4485 0.5380 0.8380 0.4485 0.4485 1.0965 0.4485 0.4485 2.0327 0.4485 0.8698 0.5827 0.4485 1.3893 0.6962 0.4485 0.4485 1.5205 0.4485 0.9227 0.9017 1.2527 1.0506 1.3795 0.4485 0.4485 0.4485 0.4485 0.5023 0.4485 0.4485 0.4485 4.4366 1.3650 0.6756 0.4485 1.1531 1.2745 1.9479 1.6030 0.4485 0.4485 0.8864 1.7808 0.4485 7-ketolithocholate 7-Ketolithocholic acid 2.3532 1.7354 1.6228 0.5662 0.6898 2.4299 1.0233 0.2601 1.0247 1.2837 0.6865 0.4314 0.2601 1.0495 1.3580 1.0324 0.7103 1.6925 5.3255 1.0871 1.2141 1.2060 0.9543 0.8554 0.2601 0.7604 0.7757 0.7917 0.8854 0.4516 1.7809 2.2960 0.6005 0.8788 0.4077 0.8633 3.7548 0.9919 0.7477 0.5705 1.6175 0.5131 2.5345 0.5903 1.4739 0.4613 1.2435 1.7518 0.2601 0.5632 1.2369 1.5351 0.4970 1.4985 0.2601 0.7620 0.2601 0.7231 0.5287 1.4927 0.4104 1.5014 1.2149 0.8887 2.9420 0.2601 0.7629 1.4982 1.1979 0.8942 0.4172 2.0714 1.0081 0.6130 0.2601 7-methylguanine 7-Methylguanine 1.1340 1.0463 1.2988 0.9997 0.9064 0.8937 1.1395 0.8405 1.3673 0.9312 1.1299 0.7446 0.8659 0.7893 1.4291 1.0468 1 0.9918 0.9569 1.1012 1.0590 0.8453 0.8444 0.8051 0.7628 1.0720 0.9043 0.9849 0.9153 1.0559 1.2000 0.6717 0.9253 0.8306 1.7543 1.0241 1.1166 1.1256 1.3397 0.8495 0.7837 0.8209 1.0894 0.8769 1.2303 1.2029 1.0541 0.9536 1.0538 1.1182 1.0556 1.1185 1.0626 1.2001 1.2640 1.1500 0.8577 1.2179 1.3310 1.0451 0.9021 0.8613 1.0369 0.7938 1.2033 1.1258 0.8130 0.9720 0.7990 0.9708 0.8822 0.9111 0.8750 0.9947 1.1430 7-methylurate 7-Methyluric acid 0.4506 1.0357 0.4114 0.1144 0.7846 0.6497 0.1835 0.0120 1.7949 3.8944 2.4264 0.2510 1.6794 4.3770 2.2306 1.8732 0.4607 2.9991 1.2240 0.8203 3.5745 1.7561 1.7481 0.7053 0.2658 0.4683 1.0066 1.5145 0.8853 0.6216 0.2915 0.1181 0.2258 0.0120 1.0022 3.0347 0.3970 2.1574 0.9978 0.8268 0.0120 2.2876 0.1527 0.0751 0.8538 1.2264 1.4693 0.6226 0.0120 1.1064 0.1109 0.2665 1.4193 4.6965 2.6916 3.1256 5.1265 3.8615 0.2916 0.0486 0.5148 0.5255 0.8467 1.5526 28.8826 1.2142 7.1839 0.7665 3.9194 0.0120 1.1410 0.3393 0.0120 0.6737 1.3968 7-methylxanthine 7-Methylxanthine 1.1013 1.0115 0.6526 0.1653 0.3630 0.1860 0.2258 0.1653 1.4614 1.4549 1.1474 0.1653 1.2104 2.8367 1.3047 1.5812 0.3634 2.4450 0.6665 0.8217 2.4020 0.9316 1.2290 0.4386 0.1653 0.9885 0.8537 1.1339 0.8488 0.4053 0.7103 0.1653 0.1653 0.1653 0.8505 1.9510 0.6643 2.3062 0.2787 1.0901 0.1653 2.0182 0.3109 0.1653 1.2058 0.5309 0.5551 0.1653 0.1653 0.6173 0.1653 0.2422 0.6763 3.0350 1.4616 1.5097 2.7371 1.9360 0.1653 0.1653 0.6177 0.2303 0.5824 1.8563 24.6957 1.6762 7.7588 1.3583 5.4009 1.1366 0.7595 0.1653 0.1653 0.6143 0.8482 9_10-DiHOME 9,10-DiHOME 0.8829 0.8289 1.6587 1.2479 1.3051 0.8755 0.6912 1.1583 0.9249 2.2297 1.3910 1.0672 0.7025 0.3859 1.7494 2.8152 0.9256 0.5969 0.3859 1.4440 1.1660 1.0163 0.7928 0.8294 0.9191 0.9677 0.9601 0.8991 1.4042 1.1443 0.6405 1 0.4945 1.1347 1.0556 1.7993 0.7902 2.0157 1.1442 0.3859 0.9341 0.9287 2.3168 1.0150 0.9591 0.3859 0.7599 1.0980 0.5780 1.1378 0.3859 0.6807 1.2825 1.0141 0.7897 1.0102 1.2913 0.8288 0.8956 0.3859 0.5970 0.7441 1.2959 1.0793 59.7391 1.5186 1.8217 0.3859 0.8125 0.7512 0.3965 1.4956 0.6912 1.4031 0.5972 9-hydroxystearate 9-Hydroxy stearic acid 1.4452 1.0020 1.4730 1.5648 1.3977 1.0862 0.9980 0.9041 1.8989 2.5023 0.7760 1.9504 2.5285 1.0433 2.2126 1.9187 1.9681 1.4701 0.4576 1.4349 2.4852 1.0087 1.1504 0.6806 1.2687 1.4698 0.5169 0.6931 1.5897 3.9800 0.9543 1.8946 0.5104 0.7696 4.9107 1.0298 0.7897 1.3313 2.8650 1.3805 0.7656 1.5631 3.6179 1.3441 1.9466 0.5202 0.7741 0.4125 0.8352 0.9067 1.0822 0.8552 0.8270 1.0967 0.7740 0.8162 0.5705 0.6539 0.8713 0.5289 0.6839 0.5000 0.7002 0.4462 1.7586 0.6145 0.1402 0.8215 0.4635 0.3690 0.1402 0.3544 0.5183 1.2013 0.7356 acesulfame Acesulfame 0.0215 1.6364 0.0215 0.0630 0.3227 0.0215 0.0327 0.0215 0.0215 0.0215 0.0215 0.0968 1.0608 0.0215 5.5532 2.5148 0.0215 0.0215 0.9392 0.0215 0.0215 1.0989 0.1128 2.1292 0.0215 0.0215 3.1757 0.0215 0.0215 4.5138 0.0215 0.0215 0.0215 0.0215 0.0701 0.0215 0.0215 1.5200 0.0215 0.0215 3.4512 0.0215 0.0215 0.5289 0.0215 0.0215 1.2641 0.0215 0.0273 0.0215 0.0215 0.0215 0.0215 0.0215 0.0215 0.0215 0.0215 0.0215 0.5679 0.0215 0.0215 0.0215 0.0537 0.0215 3.4538 0.0215 25.3205 0.0215 0.0986 0.0215 0.0215 0.0252 0.0215 11.1279 0.0215 acetoacetate Acetoacetic acid 1.0154 1.4091 0.3423 2.1771 2.2207 1.1481 0.7621 0.9602 0.6268 1.0504 0.2338 0.4233 2.0047 2.7303 0.9303 1.1959 0.6969 0.9837 0.3597 1.8146 1.5056 4.0763 4.6045 1.0827 1.2894 1.0645 0.2338 0.3695 0.2338 0.7335 1 3.3358 1.9578 13.3400 2.1511 0.3427 1.3633 0.6609 0.5655 1.4838 0.3267 0.3534 1.1227 0.4423 1.1015 0.5054 1.1808 0.6518 0.8369 0.3976 1.3557 0.7120 1.1615 1.6692 0.8853 0.4320 1.0443 0.4187 1.0286 1.2105 0.3685 0.8724 1.2799 0.4694 0.7423 0.5500 2.6969 1.2404 1.6498 0.4290 0.7631 0.5073 0.3817 1.4330 0.4618 acetylcarnitine (C2) CAR 2:0 0.8956 0.9033 0.7959 1.0027 1.3017 1.1213 0.7612 1.2344 1.0831 1.3585 0.7297 0.6604 0.8885 1.1414 1.0754 1.3208 1.0163 1.2814 0.8565 1.2693 0.8685 1.3921 1.3491 0.8885 0.9504 1.1029 0.3447 0.8216 0.9971 0.7248 0.9045 1.1209 0.8707 1.5132 0.7025 0.8284 1.0368 0.6571 1.3622 1.0470 0.6661 0.8609 1.1533 1.0611 1.1580 0.9430 1.0360 1.2539 1.2077 0.7930 1.1261 0.9021 1.2669 0.9618 1.3367 0.6423 1.2648 1.0057 1.0822 1.2774 0.5399 1.0554 0.8478 1 0.6696 0.9746 1.0673 0.9377 0.9632 0.6076 0.7465 0.7980 1.2783 1.4516 0.8218 acisoga Acisoga 0.3071 0.7123 0.4779 0.7229 1.3095 0.8839 1.2835 1.1298 0.5639 1.3750 1.6737 0.6812 1.4539 0.9866 1.5309 0.5678 1.2549 1.6184 0.8231 0.8328 1.3377 1.0398 1.5551 0.4753 1.1002 0.3500 0.7879 2.0599 0.9421 1.2342 1.0175 0.8721 1.7035 0.8217 0.9444 1.2412 0.4359 0.2210 0.9192 2.0367 1.6999 1.8419 1.0490 0.4462 0.5715 1.0021 2.2107 0.9903 0.5516 1.1522 1.8327 0.7049 1.5849 0.8339 0.5211 1.2833 0.2210 0.9979 0.2210 1.9115 0.2210 0.7175 1.6836 0.7620 1.9578 0.9154 1.4439 1.1552 0.6094 0.9719 1.7895 1.1024 0.6926 0.3768 1.2280 aconitate [cis or trans] cis-Aconitic acid 0.6794 1.1028 1.0391 0.6705 0.8108 0.9571 1.0059 1.0108 1.0924 1.1104 1.1495 0.8123 0.8431 1.0830 1.6713 1.3441 1.0797 1.1938 0.8790 1.3022 1.4452 1.0918 1.0533 1.4212 1.1633 0.9771 0.8377 0.9719 0.7769 0.6472 1.2699 0.8560 0.7982 1.0884 1.5621 1.1529 0.7898 1.0496 1.1720 1.1967 0.6802 0.9759 1.1344 0.8945 0.8812 0.8095 1.0225 0.8908 0.9827 0.9789 0.9769 1.0974 0.8419 1.1925 1.5237 0.9196 0.9119 1.0571 1 1.5146 0.9508 0.8848 0.8129 0.8844 1.0130 0.9433 1.0648 0.7982 1.0091 0.8308 1.2670 0.6933 0.7291 0.6673 1.1074 adenine Adenine 0.7411 0.9566 0.8581 0.8811 1.3944 0.9596 1.4647 1.0214 1 1.0906 1.3274 0.8107 1.1764 0.7848 1.3407 0.6133 0.7477 0.7345 0.7412 0.4748 0.9544 1.0165 1.1136 1.3385 1.0857 0.9895 1.1693 1.0047 0.7557 0.9394 1.4140 0.6653 1.1681 0.8552 0.7450 1.0129 0.7735 0.9371 0.9062 0.5241 1.2440 0.8565 1.1291 0.7810 0.8461 1.0156 0.9772 1.2948 1.1443 1.4774 1.2396 1.4198 1.0140 1.2297 1.0923 1.5587 0.8540 0.6271 1.1689 1.3650 0.8517 1.0397 1.1470 0.8416 1.0486 0.9419 1.1836 0.7307 1.9332 0.6565 0.7695 1.2065 0.7027 0.8312 1.1348 adenosine Adenosine 0.9572 0.6930 1.6485 0.9908 1.0553 0.8509 0.9597 0.6534 1.1731 1.0038 1.4669 1.2455 0.9265 0.7599 1.5006 1.1628 1.0784 0.8141 0.8542 1 1.1022 1.2719 0.7685 0.7336 1.2521 1.0739 1.2089 0.5186 1.2373 1.0786 1.3825 0.9019 1.2273 0.7902 0.9095 1.7898 1.1411 1.1736 1.3160 0.7183 1.7601 0.6825 0.7710 1.3333 0.9709 0.9729 1.0487 1.0912 1.0004 1.1207 0.7876 0.7270 0.6208 0.7931 0.9306 1.4788 0.6051 1.5053 1.0711 0.8754 0.7649 0.9450 1.0734 1.0251 1.0745 1.1088 1.0839 0.9337 0.6672 1.0191 0.8196 0.9655 0.9655 0.9064 0.8778 adenosine 3^_5^-cyclic monophosphate (cAMP) 3',5' cyclic AMP 0.9665 1.1198 1.1985 1.1151 0.5706 0.9894 1.0253 1.0186 1.2087 1.1254 1.0532 0.8488 0.8708 0.9944 1.0679 1.2178 0.9408 0.9603 1.2098 1.3095 0.7677 1.2508 0.7821 0.7558 0.8651 1.0771 0.5550 0.7311 1.2137 0.9223 1 1.2375 0.8812 0.5869 0.7020 1.4525 1.0937 0.6285 1.1033 0.8168 0.7763 1.2459 0.9431 1.1168 0.9019 0.9914 1.0011 1.2474 1.1360 1.4138 0.9451 0.8368 1.0225 0.9197 0.8982 0.9829 0.7297 1.3107 1.0177 1.2835 0.7226 1.0478 1.0401 0.8569 0.7980 1.1907 1.2792 0.8116 0.5037 1.1410 0.8910 1.2075 0.9595 1.0283 1.2844 adenosine 5^-monophosphate (AMP) AMP 0.7374 0.7586 2.8513 0.6176 1.1201 1.4136 1.6036 1.4013 1.0436 0.8338 1.5934 1.5110 1.2621 2.2004 2.9807 1.5952 1.0560 0.9392 0.3774 2.0271 1.3073 1.4540 0.7128 1.9568 1.6810 0.9001 0.6437 0.1190 3.5463 0.8204 3.0986 1.0070 1.4005 0.7924 0.8369 2.2047 0.6131 1.0316 1.5559 0.4688 2.3460 0.7573 1.3974 2.4826 0.5573 1.0436 1.4892 0.9075 1.4131 0.9540 0.4098 1.1330 0.1846 0.4956 1.9233 1.3767 0.6624 3.5926 0.6105 1.2742 0.6447 1.8060 0.7624 0.8719 0.9040 0.9342 0.6361 0.6148 0.5033 0.4836 0.8182 0.5188 1 0.5593 0.6236 adipate Adipic acid 0.5136 1.2948 0.3758 0.5934 0.9006 1.0214 0.8369 0.5646 0.9160 2.3187 1.7077 0.6360 2.1835 1.6980 1.4021 1.4351 0.5119 1.0232 1.6577 0.8754 0.9543 2.0841 1.0706 1.4252 0.8444 0.6809 1.5331 0.6146 0.3758 0.6378 2.2763 0.9310 0.9580 3.9137 3.1604 1.6480 1.6058 0.6302 1.6564 0.3758 0.3758 0.9892 1.0474 1.5174 1.0648 0.3758 0.9716 0.3758 0.9519 0.8642 0.7158 1.9387 0.4395 0.6827 1.1056 0.4471 0.3758 1.2436 2.4895 1.1264 0.8086 0.3758 0.7937 1.1201 7.2669 0.3758 2.9998 0.3758 0.8487 0.7892 0.3758 0.4946 1 0.4616 2.4214 adipoylcarnitine (C6-DC) CAR DC5:0 1.1167 2.4382 0.7000 0.4787 0.8964 0.8965 1 0.8482 1.8547 1.8089 0.6497 0.7261 2.7898 1.4549 1.0830 0.5755 0.7739 0.7241 0.8475 1.5721 1.0185 1.2005 0.7440 0.9435 1.4004 1.1647 0.8106 0.6657 0.7039 0.8357 1.5387 0.7349 1.3389 2.1685 2.1713 0.8584 0.7117 0.6350 0.5053 1.2554 0.5234 0.6759 0.9449 1.4937 1.7825 1.9750 1.3036 1.8649 1.5771 1.5715 1.0244 0.8491 0.9093 1.7516 1.1927 0.6525 0.9067 1.7538 2.0526 1.2406 0.8478 0.7166 1.1547 0.5902 2.1003 1.0953 1.1089 1.0010 0.5618 0.8780 0.6776 0.6978 1.2607 0.8802 1.4404 adrenate (22:4n6) Adrenic acid 1.2484 1 0.8057 0.9232 1.1039 1.1845 1.7667 1.4345 1.1028 0.7322 0.9693 0.8288 1.1835 0.8245 0.8493 0.9619 0.8894 1.4195 0.9220 1.4842 1.0770 1.0740 1.4946 1.8404 1.1200 1.4824 0.7947 0.8634 0.8159 1.1306 2.0756 1.3656 0.8758 1.2715 2.2452 0.7407 0.7288 0.7489 1.0815 1.4038 0.9945 1.3385 1.4974 0.5766 0.9777 0.6739 1.0218 0.7707 0.9824 0.9332 1.0364 1.1737 0.7626 1.3498 1.0635 1.0473 1.9908 0.9889 0.7577 1.2861 1.5162 1.1742 0.5224 0.8204 0.8655 0.5716 0.4237 1.2403 1.5552 0.5913 1.0821 0.7733 0.6261 0.7858 0.7077 adrenoylcarnitine (C22:4)* CAR 22:4 0.3454 0.7282 0.5998 0.5290 0.5506 1.0891 0.5423 0.8074 1.0345 0.3454 0.7323 0.8554 1.1934 0.6797 1.7650 0.6532 1.0437 2.1927 1.1149 0.7700 1.0936 0.6023 0.9383 1.1049 0.8085 0.6018 0.5335 1.4087 1.0235 0.7938 0.9225 0.7523 1.1797 0.6441 0.9777 0.7424 0.7245 0.5096 1.3111 0.5071 0.7291 0.6205 0.9909 0.7708 1.1140 1.3543 0.9272 3.1661 1.3200 0.9047 1.3337 1.6684 1.3269 3.1536 3.4251 1.0106 0.9312 1.6827 0.9612 2.3402 1.8553 2.2384 0.8326 2.7427 1.5195 1.1738 0.4432 1.5870 1.3672 1.0091 0.7855 1.5708 2.0519 1.0296 1.6078 alanine Alanine 1.0601 0.9146 0.8765 0.9250 0.7335 0.8750 0.9640 1.0420 1.0730 0.9514 1.3639 1.0147 0.8791 1.0463 0.6284 1.0853 1.0159 0.9242 1 0.9614 0.8616 0.8977 0.8800 0.8865 0.7878 0.8985 1.1697 1.3336 0.9828 1.1832 1.4184 0.6918 0.8208 0.5958 0.9352 1.1215 0.8722 0.9474 0.9783 1.1458 0.9622 1.2019 1.0068 1.2275 0.9783 1.1880 1.0693 1.3095 1.0568 1.1108 0.8876 0.9486 1.0060 1.0366 1.0929 1.2431 0.9931 1.0971 1.0190 1.0478 1.1394 0.8732 0.9378 1.1155 0.9124 1.0958 0.9027 0.9046 0.8100 1.2261 1.2128 1.0697 1.1885 0.8027 1.2856 allantoin Allantoin 0.6161 1.0824 1.3370 0.8673 0.8452 1.1265 1.2104 1.1173 1.1779 1.1828 0.7986 0.6852 0.9848 1.0467 0.9430 0.7275 0.5930 0.9838 0.8896 1.0807 1.0166 0.9142 0.9097 0.7320 0.6517 0.7759 0.6015 1.1418 0.8851 1.0056 0.9887 0.7653 1.2810 1.0002 0.8689 1.4189 1.0369 0.7855 0.9298 1.1682 1.0810 1.0473 1.1170 1.0794 0.7628 1.2533 1.2470 1.0779 1.2000 0.9515 1.2749 0.9872 1.1250 1.1153 0.9291 0.9038 0.9809 1.0874 0.9174 0.8703 0.7526 1 1.0125 0.9284 1.0542 1.2733 0.7538 0.8376 1.0312 1.0132 0.8138 0.9609 1.0208 1.0969 1.0646 alliin Alliin 0.0998 0.3137 0.1801 0.0998 0.0998 0.0998 0.5667 1.5946 0.0998 1.2024 0.3896 0.0998 0.1746 7.4239 0.1268 0.0998 1.0109 1.9510 0.0998 3.7446 2.9825 0.0998 0.4601 0.0998 2.1572 0.5135 0.1533 2.5932 0.7244 0.0998 0.0998 0.0998 0.0998 0.0998 0.0998 0.8191 5.0307 0.2058 4.2147 0.0998 0.0998 4.6399 0.0998 0.1719 0.3724 1.5066 1.7229 0.9779 0.0998 0.3996 0.2660 0.0998 7.4456 0.0998 0.0998 0.7584 0.0998 0.8970 0.0998 0.0998 0.5484 0.0998 1.0636 10.4487 2.4834 13.1263 0.0998 0.0998 3.3036 5.6779 1 0.0998 2.6668 0.6824 0.0998 alpha-CEHC alpha-CEHC 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 1.6990 0.5119 0.8944 1.1056 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.6713 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 1.7768 0.5119 0.5119 0.5119 0.5119 0.5119 0.5119 alpha-CEHC glucuronide* 0.3322 0.3322 0.3322 0.3322 0.3322 0.3322 0.3322 0.3322 1.2298 4.0046 0.3322 0.3322 1.0167 0.3322 0.8697 1.0426 0.3322 0.3322 0.3322 0.3322 0.6646 0.3322 0.3322 0.3322 0.3322 0.3322 0.3322 0.3322 0.3322 0.3322 0.3322 0.3322 0.3322 0.3322 0.3322 0.3322 0.3322 1.3546 0.3322 0.3322 0.3322 0.3322 0.3322 0.3322 0.3322 0.3322 0.8567 0.3322 0.3322 0.3322 0.3322 0.3322 0.3322 0.3322 0.3322 0.3322 0.3322 0.3322 0.3322 0.3322 0.3322 0.3322 0.3322 0.3322 0.3322 0.3322 0.3322 0.3322 0.9833 0.3322 0.3322 0.3322 0.3322 0.3322 0.3322 alpha-CEHC sulfate alpha-CEHC sulfate 0.3989 0.3989 0.3989 0.3989 0.3989 0.7257 0.3989 0.3989 2.1296 4.5014 0.3989 0.3989 2.0010 0.3989 1.1253 1.2405 0.3989 0.6842 0.3989 0.3989 0.3989 0.3989 0.7766 0.3989 0.3989 0.3989 1.2794 0.3989 0.3989 1.4189 0.3989 0.3989 0.3989 0.3989 0.3989 0.3989 0.3989 1.7232 0.3989 0.3989 0.7311 0.3989 0.7461 1.8113 0.8883 0.3989 1.2782 1.4202 0.5050 0.9646 0.9340 0.3989 0.3989 0.3989 0.3989 0.6869 0.3989 1.1035 0.6424 1.0713 0.6133 0.3989 0.5336 0.3989 0.3989 0.3989 0.8479 0.3989 1.5693 0.5659 0.3989 0.3989 1.0354 1.2770 0.3989 alpha-hydroxyisocaproate 2-Hydroxyisocaproic acid 0.4584 0.6339 0.4638 0.7322 0.5788 0.8947 0.7865 1.5915 0.6039 0.8888 0.3239 0.5386 3.4512 0.7294 0.7005 1.2810 0.5963 0.8628 0.5289 1.1662 0.5958 1.1054 0.6682 0.7618 0.7602 0.6774 1.0373 0.9633 0.9174 0.8378 0.7960 0.5908 1.0732 1.3025 1.0267 0.8049 0.5611 0.6351 1.1658 1.6481 0.9901 1.0135 1.2507 0.8785 1.1684 1.1896 1.1883 1.5372 0.8555 1.0539 1.1403 1.2977 1.4068 1.2573 1.7853 1.1124 1.1258 0.8135 1.0654 1.4171 1.2966 1.2124 1.1683 0.9582 0.5590 1.2694 1.8342 1 1.1640 0.9071 2.0061 1.0661 0.9409 1.3917 1.4124 alpha-hydroxyisovalerate 2-Hydroxy-3-methylbutyric acid 0.5414 0.4867 0.7544 0.5450 1.9265 1.8025 0.6159 1.2629 0.8660 0.7088 0.5349 0.5623 1.6761 0.5610 0.8233 1.1262 0.5520 1.2971 0.5048 2.4219 0.5423 0.8960 0.7261 0.6492 0.7071 0.6310 0.7447 1.0384 2.1398 0.7503 1.0060 0.4007 1.1700 1.9391 2.6792 1.1592 1.4192 1 1.2375 2.9189 0.9029 0.8476 0.8960 0.5947 1.1692 1.0241 0.8100 1.1512 0.6392 0.7745 1.6875 1.4826 1.4595 1.4170 0.8666 0.9240 0.7738 0.7555 0.5679 3.0020 1.8820 1.1686 1.1185 0.7579 1.0851 1.0553 2.6616 1.2857 2.4535 0.9204 2.5598 1.2389 0.6185 1.3594 1.3745 alpha-ketobutyrate 3-Methyl pyruvic acid 0.8153 0.9277 0.7864 1.4532 1.6055 1.1436 1.0893 0.7937 1 0.4212 0.5617 0.6041 1.1973 0.4498 0.5647 0.9978 0.8379 1.3089 0.9884 0.5888 0.6475 2.2073 1.1092 1.2673 1.5210 0.6551 0.9575 0.8419 0.5894 1.3345 1.8772 0.8780 1.2203 2.8553 1.5896 1.0143 1.2159 0.6757 0.8853 2.5543 1.1623 0.8728 0.7323 0.7963 0.8448 0.7426 1.2874 1.1328 1.2716 0.7411 1.5727 0.7692 0.8506 1.0097 0.7033 1.5660 1.3926 0.8898 0.8458 1.2139 0.5416 1.3542 1.2673 1.3678 0.7282 0.8243 1.0705 1.9015 2.1740 0.7036 2.4170 0.8020 1.4976 2.3930 1.8768 alpha-ketoglutarate 2-Oxoglutaric acid 0.8387 0.8635 1.3026 1.1098 1.2290 0.7462 0.7921 1.0023 1.1343 1.2730 1.2140 0.7020 0.8281 1.0057 1.6509 1.4811 1.0321 0.8906 0.8629 0.8070 1.4404 1.1084 1.0161 0.9337 1.3709 1.2102 0.9514 1 0.9483 1.0171 1.4509 0.8861 1.0731 0.5533 1.7896 1.7257 0.7432 0.7324 0.9989 1.0242 0.8420 0.8973 0.7992 0.7844 0.9714 0.7321 0.9561 0.7529 1.2807 1.2043 1.1311 1.0490 1.5136 1.0999 1.3359 1.0086 0.9534 0.9054 1.1056 1.3762 1.1996 0.9771 1.0072 0.9725 1.1021 1.1071 0.7907 0.9053 0.9571 1.2788 0.9624 0.8824 0.7977 0.8902 0.9568 alpha-tocopherol alpha-Tocopherol 1.0379 0.9065 1.0308 0.9458 1.0154 1.1006 0.9280 1.0030 1.1904 1.1846 1.0079 0.9727 0.9181 0.8557 1.0529 1.3125 0.6297 1.1274 1.0358 0.9353 0.9736 0.9822 0.9926 0.5709 0.7667 0.9177 1.0716 1.2781 1.0456 0.9462 1.1938 0.7815 1.0872 0.7685 1.0353 0.9017 1 1.0109 0.7914 0.9770 1.1684 1.0398 1.2241 0.9965 1.0721 1.1315 1.1425 0.8470 1.0560 0.9429 1.2978 0.9521 0.9435 0.8591 1.1182 1.3843 0.8152 1.1831 1.1415 1.4033 0.9613 0.7359 1.1775 1.1570 0.9864 1.0116 0.8670 0.8920 0.8996 0.7672 1.2022 1.0050 0.9172 0.9760 0.8074 androstenediol (3alpha_ 17alpha) monsulfate (2) 0.6897 0.5868 0.7444 0.6866 0.7249 0.7603 1.9207 0.8984 0.7766 0.4581 0.3200 0.4162 3.7223 0.6817 0.4201 0.4775 1.1516 0.6247 1.3860 1.3880 2.3312 1.1157 0.5268 0.4757 0.4264 0.6103 1.0343 0.7712 1.1653 1.0735 2.3673 0.5268 0.7941 0.6610 0.9934 0.6143 0.6576 0.6386 0.5768 0.6362 0.6687 0.9815 0.6749 2.6636 3.6947 2.6499 4.3812 2.5224 3.0372 2.0721 0.9826 1.1874 0.7305 1.8607 1.0704 0.4430 0.8444 1.7241 1.3131 1.1259 1.6296 1.0250 2.7813 1.0436 2.1191 2.2045 1.2041 2.1959 1.4350 2.5935 0.2894 1 2.1471 1.6869 2.1279 androstenediol (3alpha_ 17alpha) monsulfate (3) 1.1232 1.3161 0.7696 0.5338 0.9055 1.1128 0.8887 1.2270 0.4733 0.3244 0.3583 0.3849 1.9369 1.0542 0.3270 0.4888 0.9790 0.6003 1 1.2544 1.0623 1.3298 0.7271 1.5615 0.3846 0.3672 0.9703 0.9687 0.5230 0.9758 1.2314 0.5957 1.3389 0.9342 0.9758 0.7103 0.3482 0.3837 0.6284 0.6048 0.6890 0.4780 1.0183 0.9738 1.8317 1.5716 1.9441 3.2087 1.1212 1.2255 1.2310 1.1474 0.8680 3.4889 0.7414 1.0853 1.8214 0.7464 1.9308 1.1777 0.7291 3.9906 1.1253 0.6962 1.8267 1.5315 0.8098 2.4935 3.3910 1.5798 0.4104 1.1201 2.4495 1.7896 1.2720 androstenediol (3beta_17beta) disulfate (1) 4-Androsten-3beta,17beta-diol disulfate 1.3107 0.9575 2.6937 0.6018 0.7947 1.7778 1.6266 1.0251 0.5620 0.1752 0.3988 0.4796 1.7170 0.9448 0.4860 0.6529 0.7503 1.1052 0.7770 1.0022 0.9142 0.9182 1.2407 1.0502 0.8145 0.4604 0.5460 1.5266 0.3790 0.7741 1.3456 0.6875 1.2258 0.4502 1.3619 0.7401 0.8446 0.6273 1.9621 1.3286 0.7914 0.7725 1.2420 0.6516 2.2481 0.9415 2.2502 1.5803 0.9487 1.2221 2.6394 0.9967 1.6489 1.5198 1.1345 1 1.4356 0.7076 0.9824 6.1541 0.7484 1.0135 0.9276 1.2102 1.9547 2.1144 0.9088 1.8781 1.5816 1.0157 0.7743 1.0838 0.8829 1.0014 1.0173 androstenediol (3beta_17beta) disulfate (2) 4-Androsten-3beta,17beta-diol disulfate 1.1650 0.7469 1.0820 0.6547 0.8695 1.1589 1.2976 1.0714 0.6555 0.3882 0.3581 0.5005 1.6273 1.0570 0.4567 0.4631 1 0.6684 0.7095 1.2210 1.2717 0.8478 0.7376 0.9780 0.7122 0.8602 0.7703 0.7662 0.8581 0.6889 1.3569 0.7160 1.0293 0.7740 1.3013 0.6899 0.9134 0.5320 1.1408 1.0653 0.8858 0.9135 1.1217 1.0984 1.7567 1.7759 1.9957 1.8760 1.3792 1.4915 1.0075 0.8890 0.9782 1.5197 1.0132 0.5694 0.9562 0.8605 1.1385 1.2145 0.7799 0.8354 1.4990 0.8771 1.4458 1.6090 0.9915 1.6779 1.3592 1.3153 0.4622 1.1386 1.4154 1.4272 1.0974 androstenediol (3beta_17beta) monosulfate (1) 0.5776 0.4003 1.3736 0.3863 0.8439 1.2727 2.9280 0.6872 0.6583 0.1798 0.3353 0.5237 3.0468 1.2070 0.3421 0.5589 1.2190 1.0454 0.9956 0.6603 1 1.5812 0.7984 0.7127 0.5672 0.4580 0.9393 1.8040 0.4597 0.7357 1.6146 0.7911 0.9988 0.4776 0.6532 0.5361 0.6624 0.1819 1.0761 0.8139 0.6747 0.4617 0.7657 1.2248 3.6744 1.1839 3.0212 2.0571 1.4675 1.4353 2.7790 0.7922 0.7226 1.7297 1.1782 0.7410 1.1342 1.1342 1.2304 1.8326 0.6596 1.2993 1.0551 1.0595 1.3390 2.3704 1.2779 2.1453 1.5180 2.1385 0.3157 0.9325 1.5411 1.6137 1.4227 androstenediol (3beta_17beta) monosulfate (2) 1.9730 0.7759 3.1756 0.5891 0.9272 1.9588 1.7695 1.1439 1.0713 0.2880 0.4551 0.5704 2.4684 0.8824 0.6286 0.8839 0.8303 0.8436 1.1103 1.7154 1.6069 1 1.5105 0.7205 1.2615 0.4233 0.7668 2.7460 0.3773 1.3646 2.7438 1.0011 1.8614 0.7855 2.8866 1.1070 1.3796 1.9688 1.9681 1.7553 1.0718 1.0664 1.1090 0.5965 2.0419 0.8855 2.0929 1.8333 0.7900 1.5908 2.3601 0.7676 1.4929 1.2991 0.6423 0.5496 1.2569 0.7067 0.3752 2.0939 0.2478 0.6423 0.7323 0.8190 0.9072 2.4800 0.7371 1.6213 0.7093 0.8112 0.4830 0.8936 0.6433 0.7997 0.9472 andro steroid monosulfate (1)* 5alpha-Androstane-3alpha-ol-17-one sulfate 0.8749 0.2674 1.0569 1.5119 1.4198 1.1265 1.8227 1.0890 1.0642 0.8584 0.2190 0.3127 1.8990 2.5152 0.5783 0.5761 1.5995 1.4576 0.5655 1.9581 1.7714 0.7814 0.7591 0.9177 2.4002 1.3648 0.9144 1.1131 0.9906 0.3869 1.9294 0.4169 0.5600 0.8701 0.8268 1.7457 1 0.4532 1.0482 1.3017 0.8934 5.0422 0.8113 1.7598 3.2284 1.5226 1.4568 1.9191 0.8167 0.5145 1.8693 1.3649 0.6312 0.7608 1.3250 0.8590 1.0430 0.6844 0.5301 0.7776 0.1753 0.3336 2.0956 0.8890 2.3481 1.0146 0.9622 1.8188 1.3245 2.1090 0.1952 0.7152 1.2132 0.7936 0.7993 androsterone sulfate 5alpha-Androstane-3alpha-ol-17-one sulfate 1.4164 0.9140 1.1237 0.2927 1.2208 1.4145 1.0661 1.7512 0.6219 0.5339 0.3537 0.3590 2.1990 0.9519 0.4671 0.6019 1.0741 0.8905 0.9330 1.2603 1.2055 1.0350 1.1768 0.8165 0.4173 0.3192 0.8710 1.5342 0.3967 0.9524 1 0.4978 1.4501 1.5649 1.7510 0.6429 0.6084 0.7094 0.3977 1.1030 1.5903 0.1913 1.2469 0.4603 2.3440 1.2184 1.0525 3.4843 0.7954 1.4706 1.2798 1.0733 0.5829 1.8652 0.4413 0.9609 1.8194 1.0930 0.8087 0.5552 0.2929 1.8855 1.2450 0.9235 0.8643 1.5412 0.8403 2.0287 2.0039 1.9044 0.3259 0.8205 1.4167 0.5308 1.2938 arabitol/xylitol Arabitol 0.9993 1.2102 1.2074 0.7334 0.7319 1.2696 1.1783 1.0350 1.2024 2.1721 0.9429 0.9189 0.9653 0.8518 0.9962 0.8552 0.8522 1.1407 0.9573 0.9798 1.1878 0.7056 0.9604 0.8392 0.8815 0.6698 0.6623 1.3428 0.9713 0.7737 0.9787 0.6876 0.8955 0.7746 0.9309 1.2475 1.0207 1.3808 0.9168 0.9151 0.6232 1.1249 0.8675 1.2519 0.9625 1.3233 1.2668 1.5277 1.3621 1.3086 1.3736 1.3275 1.2548 1.1376 0.9575 1.5223 1.0014 0.9425 1.0708 1.0284 0.9428 0.8204 1.0124 1.2636 1.5258 1.2988 1.0724 1 0.8965 1.3103 0.9652 1.0007 0.9625 1.0489 1.0873 arabonate/xylonate Arabinonic acid/Xylonic acid 0.8037 1.1736 1.3860 0.6861 0.5643 1.3438 1.0560 1.0570 1.2253 2.1200 0.9066 0.8236 1.1690 0.9961 0.6440 0.6865 0.7597 0.9098 0.7066 0.9055 1.6316 1.0915 0.8723 0.5169 0.7205 0.4803 0.5458 1.0955 0.6329 1.5651 0.8827 0.9362 1.2075 0.5975 0.6344 1.3804 1.8892 1.3508 0.8375 1.0296 1.0919 1.0865 1.0129 0.9778 0.6921 1.2075 1.4482 1.0829 1.0093 0.7657 1.3605 1.1778 1 1.1803 0.6817 1.0628 1.1609 0.7050 0.5833 1.5454 0.5111 0.8902 0.9735 1.2996 1.2092 1.5981 1.2296 0.7344 1.2286 0.9082 0.8062 0.7965 1.0821 1.1957 0.7691 arachidate (20:0) Arachidic acid 1.0428 1.3166 1.0739 1.1268 1.1871 0.9656 1.0249 1.2117 0.9070 1.3279 0.7653 0.7209 0.8266 1.0944 1.1175 1.5115 0.9664 1.1949 0.6648 0.9794 1.1672 1.5979 1.7779 0.8034 1.1091 0.8522 0.7103 0.7446 1.0196 0.8173 1.0671 0.7138 0.9649 1.3572 1.3027 1.1725 0.7817 0.8660 0.7863 1.2099 0.7081 0.7982 1.1951 0.8226 1.1047 0.9672 0.9229 0.8130 1.0040 1.1993 1.3195 1.4539 0.9810 1.3064 1.0363 1 0.8805 0.7417 1.7752 0.7955 1.0528 0.7872 1.0923 0.9661 1.9072 1.1993 3.3004 0.9966 0.9579 0.7348 0.7720 0.7290 1.1297 0.9315 0.9610 arachidonate (20:4n6) Arachidonic acid 1.0706 0.8522 0.9052 1.0285 1.1471 0.9562 1.3293 0.9085 1.2778 0.8165 1.2689 0.6710 1.1636 0.7672 1.1343 1.2507 0.9468 1.3009 0.6350 1.3021 1.1531 1.3032 1.3362 1.5020 1.4498 1.5249 0.9392 0.9375 0.9892 1.2253 1.3595 0.9376 1 1.0696 1.9228 0.6053 0.7412 0.4760 1.1884 1.2418 1.2654 0.9265 1.3434 0.5368 0.8312 0.9116 0.9739 0.6741 0.7922 1.1812 1.2675 1.4805 0.8297 1.0962 1.1454 1.0072 0.8631 0.8675 0.7866 1.2717 1.1219 0.9065 0.6918 1.0153 0.7759 0.7325 0.5584 1.1790 1.0455 0.5407 1.1360 0.7423 0.8946 0.9235 0.8366 arachidonoylcarnitine (C20:4) CAR 20:4 0.4099 0.6683 0.6489 0.6252 0.6009 1.0373 0.8470 1.0775 0.9221 0.9999 0.8715 0.7795 0.9520 0.7462 1.6474 0.9116 0.9066 1.9676 1.1834 0.8197 1.1468 0.5928 0.7646 1.1645 0.8011 0.5021 0.5232 1.2126 1.1004 0.9437 0.7426 0.9011 1.0548 0.8099 0.9037 0.7934 0.8434 0.4778 1.5121 0.5621 0.9809 0.7235 1.0065 0.8935 1.2875 1.5938 1.0831 2.9766 1.4178 1 1.4166 1.8851 1.1637 2.9071 2.9671 0.9995 1.2237 1.7676 1.0034 2.3897 1.6109 2.6422 0.8268 2.6691 1.7979 0.9828 0.7152 1.4132 1.7277 1.0831 0.7063 2.0021 1.9691 1.0828 1.5773 arachidonoylcholine Arachidonoylcholine 0.6714 0.2752 1 0.9175 0.6795 1.8960 1.6632 0.7108 1.8118 1.4184 1.6225 0.7650 1.3255 0.6156 1.8959 1.0055 0.4400 0.8457 0.3238 3.4925 1.6179 2.5141 1.4987 1.6875 0.6315 0.4965 1.2337 1.5076 0.1421 1.4922 0.9838 1.3746 1.2764 0.6028 0.4394 0.2692 1.1273 0.9830 2.2443 0.3820 1.3598 1.3682 1.6769 0.1270 0.4967 1.6634 1.4213 0.8991 0.8317 1.4839 0.8218 1.2787 2.2706 1.6193 1.8865 1.2038 1.1548 0.1549 0.4119 2.2109 1.6849 0.4366 0.5484 1.8587 0.6221 0.6043 0.4495 0.7950 1.4704 0.2376 0.7378 1.0096 0.3865 0.2502 0.2806 arachidonoyl ethanolamide Arachidonoyl-EA 0.6270 0.7466 0.8980 0.5393 1.1172 1.3701 2.0021 0.9852 0.9110 0.3883 1.0917 0.8595 1.0334 0.4974 1.2417 0.8916 0.9228 1.5910 1.2652 1.4689 0.8893 0.6112 1.2119 1.4838 0.8774 1.3719 0.6420 1.2300 0.8512 1.2392 2.0288 1.1791 0.6791 0.8376 1.4328 0.3883 0.5343 0.4646 1.2508 1.0873 0.6825 0.8491 1.0842 0.4625 1.0611 0.6862 0.6378 0.5870 0.9870 1.1786 0.8878 1.0204 1.0076 2.1001 1.7210 0.8271 0.6081 1.7006 1.4520 1.3977 1.4292 1.4306 0.3883 1.4979 0.3883 0.9482 0.5573 1.2621 0.6602 1.2642 0.6791 1.2230 1.0251 0.9924 0.7366 arachidoylcarnitine (C20)* CAR 20:0 0.4885 0.9709 0.5437 0.9721 0.9974 0.9473 0.6021 1.3038 0.9137 0.9641 1.1852 0.8222 0.7304 1.4009 1.3696 2.0124 0.8877 1.0026 0.8355 0.5867 1.0296 1.1975 0.4504 0.5012 0.9762 0.4504 0.5826 0.4504 0.8642 0.8175 1.4209 0.5687 1.1215 0.6292 1.3697 2.2524 0.7002 0.6496 0.4504 0.7184 1.0488 0.4504 0.4504 0.9475 1.0431 1.7520 0.6672 1.0905 0.9421 0.6693 1.5237 1.0614 1.1167 1.1050 1.7103 1.6656 1.5825 1.8360 1.4099 0.8990 0.6915 1.0977 0.4504 0.9398 1.3981 0.9291 2.8649 0.4504 1.8755 1.0393 0.7584 1.2157 1.0776 1.0821 1.2547 argininate* Argininic acid 0.7243 0.3667 1.5627 0.7696 0.5674 2.1837 1.0568 0.5880 1.6051 1.2643 0.5277 0.8890 0.5122 0.2860 0.6350 0.9604 0.3353 0.7211 0.5895 0.8474 1.0872 0.6346 0.4551 0.4099 0.5896 0.9683 1.0727 3.4853 1.4163 1.0751 0.4246 0.3486 0.6378 0.4671 1.7032 2.1977 0.7918 1.4474 1.1539 0.8526 1.1744 0.5276 0.3292 1.1186 0.6826 0.5553 1.4130 1 1.1943 1.1461 1.1007 0.5579 1.3269 0.7824 1.3436 2.3650 1.0414 1.5497 2.3150 1.0946 0.7583 1.2445 2.6674 1.5368 4.9875 0.8378 2.7275 0.7047 0.8910 1.2690 1.8318 1.1294 0.7216 2.2029 2.0946 arginine Arginine 0.8363 0.9156 0.6734 1.2344 0.7476 0.9242 0.8902 1.3457 1.0819 0.9437 0.9575 1.1454 1.1136 1.2430 0.7169 1.1587 1.0486 0.7136 0.9087 1 0.8087 1.0843 0.9373 0.7459 0.7165 0.7337 1.1095 0.9702 1.0238 1.1972 0.8098 0.9671 1.0290 0.6494 0.8972 1.1446 0.7658 0.6093 1.1053 0.9231 1.0830 1.1311 1.0086 1.1260 1.0859 1.0552 0.9656 1.2672 1.1619 1.4862 1.0228 1.1700 1.3200 0.8119 0.7456 1.0287 1.2316 0.8184 0.8415 1.2864 0.7686 0.9166 1.1847 1.1148 1.2586 1.0797 0.7864 0.7699 0.8820 1.2628 0.9418 0.9570 1.1193 0.9065 1.0953 asparagine Asparagine 1.1058 1.0573 1.0546 1.0089 1.1297 0.7645 0.8452 1.2086 1.0512 1.0260 1.0807 0.9797 1.0305 1.0675 0.8390 1.1567 0.9615 1.0409 0.8154 1.1255 0.8874 1.0356 0.9844 0.9236 0.8678 0.9646 1.0310 1.1812 1.0183 1.0821 0.8334 0.8473 0.9181 0.8214 1.1772 1.0818 1.0390 0.9550 1.1579 1.2576 0.8835 1.0229 0.9593 1.0552 1.1145 1.0769 0.9239 1.0221 0.8537 1.2177 0.8751 1.1452 1.0952 0.9523 1.0715 0.9348 0.9636 0.9074 0.7261 0.8498 0.9117 0.8715 0.9468 0.9815 1.1549 1.1626 1.0408 0.9398 0.9402 0.9787 0.8848 0.8902 1 0.7596 1.0046 aspartate Aspartic acid 0.5477 0.7139 0.8314 0.8817 1.3057 1.0854 1.3400 0.9942 0.8797 0.7591 0.6926 1.6561 1.0940 1.0822 0.8462 0.7452 1.0682 1.0595 0.9832 1 0.9138 1.0024 1.0643 1.6380 1.3463 0.5538 0.9013 0.6775 0.8483 1.1059 1.7551 0.6263 0.8353 0.8679 0.6048 1.0130 0.8487 0.9416 0.6687 0.5738 1.2518 0.8662 1.4540 1.2231 0.9347 0.8854 1.6302 1.1376 1.8803 0.8120 0.9860 0.7461 0.5053 1.2279 0.8071 1.5326 0.9193 1.0013 1.0990 1.4995 1.1244 1.6620 0.9577 1.6611 1.6102 1.3403 0.6954 1.1428 0.9189 1.6066 1.1493 1.1999 1.2436 0.9185 1.4048 azelate (nonanedioate) Azelaic acid 0.8357 0.8744 1.4082 0.6854 0.9598 0.6677 0.8425 0.7537 0.7148 1.2799 1.1921 0.8974 1.0729 0.8723 0.7994 0.9565 1 0.9202 0.7713 0.8832 1.0589 1.0564 1.1048 0.7175 1.0326 1.4945 0.8389 1.5816 1.1927 0.9677 1.1777 1.0846 0.9407 1.4341 1.7532 0.9199 0.7897 1.2273 0.8717 0.5390 0.5275 0.5496 0.6629 1.0163 0.8832 0.6311 0.7146 0.6249 0.8347 0.8760 1.1521 1.0140 0.7891 1.4166 1.1468 1.1428 0.7634 1.1428 1.3738 0.9714 1.3239 0.8306 1.0382 0.9312 57.0089 1.1987 1.3516 1.0020 1.1478 1.5464 1.1102 1.0767 1.5120 1.0998 1.0190 behenoylcarnitine (C22)* CAR 22:0 0.5855 0.7547 0.6958 0.8414 0.6896 1.0157 0.6831 1.1780 0.8758 1.2567 1 0.8641 0.8219 1.4681 1.3690 5.8954 0.8484 0.8677 0.7570 0.7260 1.5895 1.5688 2.0649 0.6880 0.9063 0.5277 0.8252 0.7057 0.8355 0.7522 1.0540 0.7282 0.8242 0.7232 1.2159 5.3569 0.7107 1.3671 0.4946 0.6190 0.7860 1.1148 0.8165 1.0313 0.9599 1.2620 0.7176 1.1837 1.2722 0.7769 1.8350 0.8364 1.0344 1.2210 1.5549 3.2666 1.4220 1.8563 4.2009 1.2095 0.7618 0.9533 1.2073 1.3061 4.4187 0.6055 11.1541 0.6802 2.3398 1.2266 1.2147 1.2895 1.3058 0.8857 1.2912 behenoyl dihydrosphingomyelin (d18:0/22:0)* SM 18:0;O2/22:0 0.9348 0.9654 1.6616 0.7407 1 1.8895 0.8586 0.6345 1.2889 1.0784 1.1569 0.5075 0.7861 0.5371 1.6190 1.0875 0.6549 0.7185 0.8593 1.1486 0.7233 1.7678 0.7548 0.6569 0.6602 1.7792 0.4416 1.2374 1.1213 1.4232 1.7124 0.8831 1.0807 1.3260 1.2544 1.0739 0.8495 1.2402 0.4686 0.6195 1.0964 0.8763 0.9834 0.6103 0.6024 1.0770 1.8534 0.7838 2.3682 0.8401 1.4989 0.7100 0.6192 0.8863 1.3661 2.6341 1.6687 1.0859 3.2580 3.2151 1.3763 0.7898 0.6640 1.1884 1.2191 0.5930 0.4538 0.5624 0.8615 0.7610 2.3458 1.2222 0.9030 1.1461 1.2116 behenoyl sphingomyelin (d18:1/22:0)* SM 18:1;O2/22:0 0.8876 0.9763 1.1420 1.0234 0.9982 1.5285 1.0582 0.9297 1.2521 1.2407 0.9343 0.9396 0.7860 0.9928 1.0063 1.1467 0.6653 1.1494 1.1243 0.9999 0.9596 1.2186 1.0376 0.8673 0.8603 0.9702 0.8995 1.0315 1.2018 1.1076 1.0588 0.9584 0.9750 0.8162 0.6959 0.9755 0.9076 1.1152 0.6396 0.8170 1.0204 1.1673 1.0475 0.9610 0.8483 1.2465 1.1214 1.0249 1.0970 1 1.2824 0.8087 0.8273 0.9199 1.1063 1.4275 1.2766 1.3400 1.3504 1.4224 0.9743 0.9993 0.9380 1.1844 0.9438 0.9031 0.9136 0.7862 1.0972 1.0358 1.2346 1.0833 0.8761 0.9001 1.0362 benzoate Benzoic acid 0.3054 0.7734 0.7784 1.1810 1.3961 1.3050 1.1508 1.1908 1.0851 1.0022 1.3392 0.7595 0.8308 1.0593 0.4917 0.7072 0.7397 0.7951 0.9435 0.4875 0.8552 1.0024 0.3054 1.1713 0.8746 1.5560 1.1064 1.0136 0.6230 1.4347 1.0861 0.9371 0.9906 2.4990 1.4642 0.5621 0.6853 1.2218 0.3054 0.8884 1.3221 1.0716 1.3364 0.9775 0.7161 1.1189 0.9530 0.9753 0.3054 1.0496 0.9912 1.3440 1.3308 0.6283 1.2611 1.2154 0.9735 1.0769 1.1619 1.2454 1.3073 0.9107 0.7758 0.9978 0.7880 0.7344 0.8826 0.6057 1.2431 0.9531 1.0916 1.4560 0.4566 0.9198 2.2314 beta-alanine beta-Alanine 0.8983 1.1721 0.8691 0.6615 0.6677 0.9104 1.0541 1.1208 1.3847 1.0073 0.9721 0.7469 1.0190 0.7004 0.8935 1.1523 0.8105 1.4654 0.9977 0.6598 0.8300 1.0491 0.6338 0.8497 1.1352 0.7181 1.5483 1.1325 0.8388 0.8576 1 0.8450 1.7001 0.9655 2.0295 1.5163 0.7115 1.0125 1.3300 1.5510 0.7940 0.7756 0.6996 0.9232 1.1061 1.2140 1.2519 1.2528 1.0582 1.6385 0.9573 1.3246 1.6660 1.0321 1.2851 1.1094 0.6701 1.3809 1.3619 0.8925 0.7808 0.9559 1.1456 0.7979 0.7314 1.0887 1.3411 1.1910 0.7975 0.7409 1.5189 0.9818 0.6893 0.9167 1.5115 beta-citrylglutamate Beta-Citryl-glutamic acid 0.6112 0.8848 0.8427 0.7901 1.4543 1.3348 1.1344 1.0338 1.2984 1.0649 0.6506 1.1262 1.8138 1.2355 1.2250 1.0163 0.8588 1.0569 0.7761 1.2805 1.1695 1.0861 0.9347 1.6036 1.1434 0.3752 0.7838 0.8175 0.6878 0.6949 1.6546 0.6518 0.8903 0.6864 0.8532 1.2689 0.9457 0.9583 0.5047 1.0890 1.4236 1.0133 1.0442 0.9143 0.6356 0.8797 1.2852 0.8190 1.2844 0.9983 1.1347 0.9016 0.6889 0.9387 1.0191 1.1048 1.1938 0.6202 0.4796 1.3547 0.6520 1.3757 0.8693 1.1677 1.1151 1.0922 1 0.9372 1.5351 0.8841 1.2670 0.8769 0.9950 0.5822 1.0452 beta-hydroxyisovalerate 3-Hydroxyisovaleric acid 0.5139 0.6418 0.3642 1.2583 1.2027 4.2218 1.5706 0.8341 1.0327 0.8064 1 0.4840 0.7674 0.6760 1.2180 0.7686 0.4813 1.0249 0.5314 0.5428 0.3633 1.7777 0.7946 2.3027 0.8364 2.0437 0.9544 0.8989 0.7803 1.4185 0.9102 1.0320 0.7783 1.1148 0.6773 0.6618 0.7731 1.3488 0.8444 1.2218 0.7598 0.7050 0.5997 0.5677 1.2230 1.1675 1.4027 1.0558 0.8712 1.0579 1.1497 2.0051 1.5948 4.0283 2.2447 1.1175 0.8964 0.6434 1.0547 2.4397 1.7259 1.6570 0.9928 1.2903 0.7007 0.5028 1.5243 0.6989 1.1520 0.7456 1.3090 1.0227 0.3495 1.1619 1.0662 betaine Betaine 0.6085 0.6675 0.7169 1.2211 0.9188 0.9806 1.2140 1.0800 0.7973 1.2814 0.8735 1.0546 1.1401 0.9244 0.9917 0.9792 1.0766 0.8885 0.8841 0.8126 1.6295 0.9579 0.9816 1.0199 1.1255 0.5992 1.0945 1.0225 0.6997 1.0218 0.6808 1.0558 0.9058 0.9290 0.8983 0.9373 0.5809 0.5172 0.9535 0.6915 1.0809 0.9298 0.8420 0.8942 1.0310 0.8844 0.9710 1.3359 1 0.9667 1.4101 1.2295 1.2652 1.0424 1.3231 0.8840 1.1721 1.0920 1.0373 1.1874 1.0904 1.2360 0.8947 1.0880 1.2573 1.3481 0.7234 1.1560 1.0838 1.3672 0.8698 1.1340 1.6335 1.0443 0.9558 beta-sitosterol Sitosterol 0.8267 0.6226 1.2588 1.6716 0.8126 1.3327 1.3236 1.0886 2.3955 2.7176 1.5207 1.0419 0.3586 1.5887 0.9537 2.3116 0.4015 2.1908 0.9593 1.0819 1.7506 1.1668 0.5855 0.9782 0.9302 1.3352 1.0226 1.4629 1.4057 1 0.3397 1.0024 0.7629 0.3599 0.9221 2.2054 0.5982 1.4342 0.2463 1.2263 1.7117 1.4639 0.9659 1.1672 2.2002 0.9534 0.5918 0.8632 0.3733 1.1697 0.5866 0.4750 1.3367 0.8464 1.1989 1.2598 0.7835 2.5607 1.3360 1.1526 0.7593 0.5969 0.8943 0.8797 1.2089 0.9278 1.3387 0.6604 0.7807 0.9972 0.9491 1.3459 0.6099 0.9114 0.5312 betonicine Betonicine 0.4041 0.7621 0.2465 73.0184 0.2465 0.2465 0.2465 0.8738 0.2465 2.3946 0.2465 3.9481 0.2465 1.4937 273.5246 1.8903 0.4679 0.2465 0.5878 0.7951 0.2465 0.5445 2.5072 0.2465 0.2465 0.2465 3.4014 0.2465 0.8384 0.2465 0.6695 0.4436 3.1101 0.2465 0.7639 53.6302 0.3925 1.8315 0.2465 0.2465 0.2465 0.6072 0.2465 0.3569 0.2465 1.1553 0.6584 1.7831 0.2465 0.2465 0.2465 0.6916 0.2465 0.2465 1.6124 2.7944 1 1.4271 12.5007 0.2465 0.5451 0.2465 2.0933 0.2465 0.8333 1.4962 18.0848 0.2465 0.2465 0.8457 0.6827 4.6369 0.4196 1.0683 0.2465 bilirubin (E_E)* Bilirubin 1.2310 1.1042 1.0917 1.5339 0.7000 0.3582 1 1.5671 1.4648 1.9290 0.4134 0.4667 1.1870 0.7608 0.2753 0.8581 1.1693 1.9035 0.3350 0.7189 1.1830 2.0936 1.7597 0.9738 0.6957 0.9980 0.7449 0.5122 0.7463 0.4459 0.5423 0.6620 1.7488 0.8687 1.2238 0.4702 0.4228 0.1792 0.3155 1.1618 0.4300 0.5176 1.0512 0.2759 3.1428 2.8403 1.5198 1.9908 2.2139 1.0820 1.5529 1.4488 1.2601 1.4974 1.0833 0.5018 1.0551 0.8256 0.8215 0.8966 1.8244 1.0510 1.0955 0.9143 0.3826 0.8654 0.3317 1.8166 1.2207 0.6092 0.5340 1.6248 1.4612 0.7267 1.5814 bilirubin (E_Z or Z_E)* Bilirubin 1.1870 1.1483 0.6640 1.4232 0.7357 0.4969 0.9064 1.5267 1.7765 2.0288 0.5457 0.4302 1.0814 0.9559 0.3428 0.9675 0.7838 1.2873 0.6805 0.8296 1.0193 1.8942 1.3058 1.0083 0.6423 1.4566 1.1478 0.9914 0.8167 0.6147 0.6679 0.9787 1.3449 0.8585 1.2435 0.5238 0.8621 0.3272 0.4039 1.5599 0.6717 0.7138 1.1651 0.4102 1.7899 1.7266 1.2669 2.2716 2.5115 1.1515 1.5085 1.4390 1.4744 1.2052 0.8957 0.8871 1.2891 0.2717 0.9087 0.9753 1.4560 1.2266 1.1198 1 0.7168 0.9984 0.5683 2.3559 1.6872 0.8152 0.9749 2.1013 1.6683 0.9051 1.8078 bilirubin (Z_Z) Bilirubin 1.0162 0.8296 0.8485 1.2196 0.7341 0.4396 0.8125 1.2728 1.5041 2.0862 0.5491 0.4469 1.0310 1 0.3315 0.8688 0.6894 1.2321 0.5134 0.8410 1.0199 1.9159 1.1677 0.8833 0.7714 1.2594 1.0115 0.7415 0.9897 0.8158 0.8288 0.8959 1.6462 0.8154 1.0711 0.8720 0.7466 0.3174 0.4505 1.3227 0.6151 0.7173 1.0408 0.5336 1.4078 1.6574 1.0479 1.8786 2.4744 1.0957 1.3484 1.1757 1.5443 1.1804 0.7953 0.7477 1.1698 1.0893 0.8238 0.7694 1.1612 1.1043 1.0199 0.8695 0.5794 0.8501 0.6255 2.0970 1.6959 0.7812 0.8555 1.9345 1.4892 1.0929 2.2213 biliverdin Biliverdin 1.2523 0.7771 1 1.1270 0.5802 0.3022 0.8713 1.4139 1.3053 1.6680 0.3795 0.3442 1.0872 1.5891 0.4750 0.6572 0.9641 1.0934 0.4493 0.7850 0.9113 1.9272 1.3042 0.8392 0.6807 1.6447 0.8961 0.5073 1.2277 0.5013 0.9334 0.8194 2.7287 0.8305 1.0715 1.9103 0.5071 0.1794 0.4617 1.2223 0.4359 0.5512 0.9635 0.7195 1.9243 2.0238 1.1727 1.8483 2.7036 1.1646 1.5411 1.3220 1.5668 1.2606 0.8869 0.5368 1.0688 3.2606 0.8561 0.7057 1.1560 1.1367 1.0456 0.8816 0.4599 0.8483 0.3705 1.9193 1.3012 0.9763 0.6074 2.2362 1.5077 1.0262 1.8955 butyrylcarnitine (C4) CAR 4:0 0.7507 0.9297 0.6124 0.8875 4.3269 1.3322 0.8397 0.9691 0.8013 1.5875 1.2346 2.6723 0.5267 0.9649 0.6867 0.8637 1.1098 0.9498 0.9579 0.9983 1.1254 0.9152 2.2321 0.8710 0.7713 0.5601 0.5212 3.2879 0.8120 1.2290 1.1307 0.6870 0.5603 0.8164 0.7902 0.8963 0.9593 0.9103 0.8336 0.6765 0.6255 0.8817 6.4760 1.2159 0.9930 1.1953 10.7433 1 2.4026 1.1996 0.9974 0.8166 1.5307 1.7478 1.3957 2.2616 1.8217 1.1213 1.4449 1.3217 1.0920 1.3100 0.8214 1.1506 5.3504 0.7554 2.0547 1.2993 0.6085 1.0424 1.8158 1.0902 1.5442 2.1529 1.2539 caffeic acid sulfate 0.2689 0.2689 1.4915 0.4081 0.2689 0.7009 0.2689 0.4696 1.0583 1.7751 0.2689 0.3010 0.2689 0.6725 0.2689 1.1602 0.2689 0.6953 0.2689 0.7806 4.5091 0.2689 0.2689 0.2689 0.7207 0.2689 0.2689 8.3319 0.2689 6.0763 0.2689 0.5498 0.2689 0.2689 0.2689 3.4911 0.7280 1.9858 0.2689 1.2107 0.2689 0.3750 0.9663 0.6030 0.2689 0.2689 0.8865 1.5362 0.2689 1.5924 0.2689 0.2689 0.9756 0.2689 0.2689 0.2689 0.6611 17.0002 0.2689 0.2689 0.2689 0.2689 1 0.2689 247.8868 5.2009 0.4072 0.5834 4.1605 3.1951 1.8938 1.4589 0.2689 0.2689 0.2689 caffeine Caffeine 0.8014 3.2725 4.3226 0.0853 0.0996 0.2480 0.0309 0.0309 0.0973 1.6612 1.1061 0.0309 0.4426 1.5303 0.5427 3.9943 0.4694 0.5565 2.0323 1.5770 2.6324 0.1413 3.3129 1.1137 0.6928 1.1854 0.1778 0.6005 0.0309 1.1509 0.3772 0.3783 0.0698 0.5256 21.3136 0.6532 5.4323 5.5585 2.0884 5.5626 0.0309 0.2407 0.0309 0.0309 1.9945 1.2902 0.5779 0.0309 0.1463 0.0309 0.0309 0.0309 0.9383 0.2054 5.0329 3.2884 14.2924 14.7843 1.2398 0.0309 0.1525 0.6476 0.1771 0.7875 4.0996 1 1.6418 5.8997 0.5796 9.8424 19.6003 0.0309 0.0309 0.0309 0.4628 campesterol Campesterol 1.1336 0.5406 1.1802 1.5455 0.9164 1.6285 0.8767 0.6667 1.8665 1.9903 1.2685 1.1380 0.3067 1.0822 1.0809 2.1997 0.4720 1.9223 0.6768 0.7099 1.7277 1.2745 0.4830 0.6191 1.1435 1.2070 1.2512 1.3576 1.2743 1.2321 0.4108 1.0750 0.7419 0.5691 0.9028 1.7986 0.4391 1.3537 0.3827 1.1250 1.6558 1 0.9629 1.2312 2.3538 0.8982 0.7807 1.0241 0.4024 0.8089 0.6895 0.7165 1.2427 0.9614 0.8638 1.3960 0.8872 2.3840 1.2738 1.2887 0.7829 0.7300 0.9423 0.7608 0.7160 1.0244 0.6040 0.7730 0.5589 0.9956 1.0085 1.4887 0.7430 1.3335 0.2765 caprate (10:0) Capric acid 1.0352 1.2166 1.5812 1.0247 1.4801 0.9739 1.0624 1.6530 1.3378 0.8415 1.0011 0.8979 0.9976 1.4695 1.1825 2.2224 1.2395 2.5039 0.8643 2.3773 1.8865 1.4273 1.5216 1.0209 1.1496 1.2590 0.9503 0.8411 0.9616 1.7140 0.7369 1.4498 0.7629 0.7997 3.1651 0.8731 0.8426 0.6726 1.7684 1.5652 0.6955 0.9078 2.1029 1.4285 1.0609 0.7348 0.7478 0.4410 0.6828 0.9381 0.7507 0.9216 1.1163 1.4388 1.1724 0.9476 1 1.4614 0.9998 0.7094 0.6829 0.7891 1.3532 0.6063 1.2497 0.6372 0.4474 0.7889 0.6882 0.5488 0.7767 0.6422 0.5465 1.1155 1.0668 caproate (6:0) Caproic acid 0.9809 0.7304 0.5709 0.8914 1.0789 0.9441 0.9615 1 0.9236 1.0839 1.4953 0.5709 1.3165 0.8513 0.9094 1.1632 1.0330 0.9263 0.9290 0.8842 1.0757 0.5709 0.5709 1.1054 0.9345 1.4844 0.7764 1.1158 0.8654 1.5755 0.8955 0.9385 0.9385 1.8298 1.9454 0.8849 0.9225 1.2255 1.1448 1.1591 1.5566 1.1381 4.6641 1.4056 1.0919 0.7455 1.1697 0.5709 0.7627 0.9665 1.0069 1.4570 1.5502 1.0928 1.3336 0.8066 0.9985 1.1246 0.9877 1.2848 0.9841 0.9295 0.9291 0.5709 1.3203 0.7146 0.9546 0.5709 0.7190 1.2132 1.5814 1.2360 0.9089 0.5709 0.5709 caprylate (8:0) Caprylic acid 0.6127 0.9296 1.1718 0.6482 1.8285 1.0700 0.9214 1.4690 1.4548 2.4797 1.2549 0.6621 1.1532 1.4254 1.5445 1.1992 2.6538 0.9527 0.6810 1.0653 1.4898 1 1.2143 0.9147 0.8459 1.7114 0.9477 0.8102 0.9186 1.1553 0.5015 1.0935 0.7060 0.7776 2.6497 0.6350 0.5649 1.1114 1.8444 1.3163 0.8567 1 1.5524 1.0787 1.0088 0.8636 0.6708 0.5052 0.7860 1.1913 0.6701 0.9367 1.5383 1.2819 1.3293 1.0441 0.8004 2.5789 0.9495 1.1401 1.1068 0.5085 1.4482 0.8591 1.9998 1.1050 1.8798 0.5633 0.8622 0.5405 0.8287 0.3895 0.4567 0.9409 0.9570 carboxyethyl-GABA N-Carboxyethyl-gamma-aminobutyric acid 0.9733 1.0808 1.1231 0.8218 0.9253 1.0229 0.8580 0.7844 1.1800 1.7479 1.2798 0.9127 0.8143 0.8424 1 0.8515 0.8676 1.0006 0.7462 1.1831 1.4092 0.9602 0.9914 0.7921 0.8875 0.8760 0.6490 1.1150 1.1740 1.0692 0.9493 0.8712 0.8262 1.0565 0.6274 1.4122 0.9749 1.2390 0.9477 0.6550 1.0385 1.0277 0.8665 0.9748 1.1244 1.5054 0.9395 1.2907 1.3154 0.9693 1.1966 0.9603 1.1745 1.0872 1.0601 1.2718 0.9778 1.0692 1.1007 1.0602 0.4645 0.8106 1.0941 1.0099 2.2020 1.0389 1.4499 0.9400 0.9486 1.4678 0.9559 1.1569 1.1438 0.9997 0.7752 carboxyibuprofen Carboxyibuprofen 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 carnitine Carnitine 0.8488 0.7540 0.7792 1.0727 1.0538 0.9240 0.7492 1.0233 1.0298 1.0482 0.8715 1.0280 0.8750 0.8979 0.7895 0.9197 1.1767 0.7936 1.0934 0.8807 0.9043 1 0.7749 0.9294 1.0671 0.9195 0.8462 1.0634 0.8822 1.0685 0.9415 0.9405 0.9015 0.7662 0.6608 1.0657 0.9853 0.8653 1.1109 0.9687 1.0264 1.0055 0.8025 1.1063 1.0476 1.0465 0.9619 1.1555 1.3334 0.9544 0.9712 1.0079 1.3244 1.1834 1.0078 1.0592 1.2035 1.0167 0.9608 1.1445 0.9012 1.1905 0.9529 1.3110 0.9689 0.9121 0.8202 1.0883 1.1212 0.9172 1.1071 1.0928 1.4612 1.1866 1.0711 catechol sulfate Catechol sulfate 0.1745 0.3672 3.4763 0.4405 0.8704 1.4782 1.0074 0.8895 0.9007 2.4900 0.8695 0.6573 0.2909 2.4461 0.8900 1.8210 1 3.0189 0.7195 0.8690 3.3359 0.8038 0.8145 2.0799 0.6019 0.2174 0.4839 3.5591 0.5667 3.6708 0.5156 0.4569 0.3263 0.2958 0.7382 3.7300 1.3024 1.4156 0.3899 0.6182 0.5359 1.7310 1.0947 1.3212 0.5681 2.0433 1.6036 1.5648 0.4532 1.4422 0.2756 1.7076 1.1691 0.5558 0.7413 1.8404 0.7533 3.2256 1.1639 0.1549 0.3277 0.7701 1.5323 1.5607 14.6815 2.0614 4.6123 1.4520 1.3052 1.3227 0.8826 1.4153 2.1464 2.2038 0.4059 ceramide (d16:1/24:1_ d18:1/22:1)* Cer 40:2;O2 1.2699 0.8752 1.5531 1 1.6409 0.8297 1.4166 1.0714 1.5146 0.2782 0.8002 1.1758 0.8944 0.8664 0.5815 0.7254 0.5083 1.7519 0.9689 0.6304 0.7816 1.0985 0.8351 1.0816 0.8081 1.1230 1.0199 0.9829 0.7869 1.1301 2.6738 0.6214 1.1215 0.5468 1.0952 0.5244 1.3832 1.2506 1.5775 0.9946 0.7148 0.9159 1.4362 0.6493 1.1509 0.9744 1.4653 0.9326 1.7931 0.7330 1.5912 1.2686 1.1282 0.8524 0.7285 2.2059 0.6732 0.9595 0.6470 1.1010 0.9120 0.8907 1.2980 1.3561 0.8463 1.5752 0.6307 2.3646 0.7215 0.9337 1.6984 1.3318 1.1991 1.2391 1.5640 ceramide (d18:1/14:0_ d16:1/16:0)* Cer 36:1;O2 1.0139 0.9610 1.2435 1.0251 1.3751 1.2323 1.6394 0.9210 1.0768 0.5850 1.0463 1.1606 0.7615 1.0910 1.0121 0.9697 0.4897 1.3066 1.1752 0.9147 0.9256 1.1334 0.9886 1.2591 0.7806 1.1084 1.4091 0.9332 0.9087 1.1784 1.7625 1.1302 0.8266 0.6196 0.9111 0.7408 1.5463 1.3074 0.8514 0.9607 0.7593 1.2234 1.6901 0.6995 0.8834 0.9754 1.3490 0.9308 1.1059 0.7316 1.1354 0.9109 0.8365 0.9243 0.8492 2.5213 0.9806 0.9433 1.2582 0.8531 0.9011 0.7301 1.3396 1.1825 0.7055 1.3527 1.0714 1 0.8568 0.9466 1.8058 1.2353 0.7192 1.1844 1.0313 ceramide (d18:1/17:0_ d17:1/18:0)* Cer 35:1;O2 0.6966 0.6776 0.7278 1.0017 1.4104 0.8930 1.8778 1.1040 1 0.3425 1.3866 1.0612 0.5861 0.8481 0.9573 0.7074 0.5264 1.1752 1.5361 0.7562 0.6508 1.6682 0.5026 1.4952 1.3339 1.6752 1.5275 0.6893 0.6980 1.3618 1.8761 1.3999 1.3784 0.7486 0.6425 0.2478 0.7338 0.6461 0.8719 0.7983 0.8517 1.1069 0.9725 0.8507 0.8208 1.4070 1.3524 0.6199 1.3124 0.5706 1.4773 1.1293 0.7959 0.8094 1.0029 2.1767 0.6213 1.5282 1.1834 1.3547 1.0880 0.5731 1.3664 0.7216 0.3551 1.1564 0.3831 0.9555 0.7615 1.0447 2.2170 1.0925 1.1801 1.0395 1.4250 cerotoylcarnitine (C26)* CAR 26:0 0.5465 0.7818 0.6429 0.9154 0.6016 1.0067 0.8387 1.2394 1 1.1068 0.8023 0.7902 0.6954 1.3128 1.3196 1.2656 0.5343 1.0226 1.1049 0.8514 1.1189 0.8655 0.9015 0.6058 0.6753 0.4250 0.5905 0.8115 0.6909 0.8172 0.8442 0.7368 0.9829 0.6869 1.0018 1.2863 1.0533 0.9630 0.5147 0.6865 0.7572 0.8105 0.6753 0.8728 0.6077 2.1428 0.8634 1.1629 1.4368 1.0360 1.8369 0.7519 1.0539 1.1946 1.3324 1.9308 1.2065 1.3847 1.3909 1.7148 0.7226 1.2554 1.1403 1.3917 1.2161 0.6936 1.6346 1.0586 1.4682 1.2221 1.0463 1.5506 1.0653 0.8656 1.5168 Cetirizine Cetirizine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C-glycosyltryptophan C-Glycosyltryptophan 0.6377 0.8200 1.0853 0.5102 1.2082 1.1663 1.2678 0.4570 1.2145 1.6845 0.8086 0.9675 1.2755 0.8388 1.5835 0.9493 0.6006 1.1036 1.0581 0.9014 1.0998 1.0594 1 0.8260 0.9880 0.9580 0.9754 1.1931 1.1458 1.0745 0.9954 0.8714 1.4689 0.8725 1.2154 1.1839 0.7243 0.6374 0.9608 0.8264 0.8241 0.8710 0.9027 0.8284 1.0758 1.5352 1.4917 1.4779 1.2165 0.8542 1.1362 1.1621 1.4173 1.4050 1.2137 1.5266 0.8746 1.4401 1.3892 0.8148 0.4813 0.8901 1.2389 1.3352 1.1611 1.1372 0.9404 1.1575 0.9008 0.8284 0.9831 0.9015 0.9476 0.8282 1.0827 chenodeoxycholate Chenodeoxycholic acid 1.5456 0.2836 0.7786 1.1616 1 1.2832 1.1107 1.1533 0.6771 1.6777 0.5482 0.9272 1.0354 0.3976 0.5325 1.1432 1.5237 0.5789 1.9781 0.6860 1.1794 0.4762 0.8691 0.3122 0.8316 1.4404 0.6612 1.3632 0.6963 1.1294 0.9192 0.5125 2.1271 1.0993 0.5849 0.6599 0.5590 1.6233 1.1578 1.0301 0.7422 0.3616 6.2514 3.5107 2.2159 0.5049 1.4834 0.8610 0.5211 1.5320 0.9160 0.7555 1.4882 2.1135 0.5778 0.8867 1.0146 1.4595 0.9135 3.7580 0.7469 0.9300 2.3010 1.0237 0.5589 1.6761 0.8268 1.4043 0.9064 1.8415 2.4072 1.6484 0.9176 1.1153 0.7198 chiro-inositol 1D-chiro-Inositol 0.1195 0.4838 5.1023 0.1195 0.1195 3.1428 1.7285 0.1195 6.1956 0.1195 1 0.1195 0.1195 0.1195 0.1195 0.1195 0.3593 2.5542 0.1195 0.1195 6.5712 0.1195 0.1195 0.9180 0.1195 0.1195 0.1195 0.9187 0.1195 0.1195 0.1195 0.1195 0.1195 0.1195 0.1195 0.1195 0.1195 0.1195 0.1195 0.1195 0.1195 0.1195 0.1195 0.1195 0.1195 0.1195 0.1195 0.1195 0.1195 0.5414 0.9534 0.6294 0.6372 0.1195 0.1195 0.6875 0.1195 0.1195 1.8070 0.1195 0.1195 0.1195 0.1195 1.6843 0.1195 0.1195 3.0805 0.1195 0.1195 0.1195 0.1195 0.1195 0.1195 0.1195 3.9654 cholate Cholic acid 2.0464 0.5826 0.5801 0.8203 0.3589 2.9301 1.0567 2.3527 0.4415 9.9191 0.1721 0.7502 1.6442 0.4238 1.2907 1.0715 0.4541 0.5436 0.1721 0.7119 0.6161 0.5787 0.2207 0.5415 1.2485 0.7157 7.0097 0.6827 0.4303 0.7208 1.2728 0.5661 1.9490 0.4464 0.1936 2.3679 1.6779 33.7716 5.1076 0.5194 0.9550 0.6825 103.6087 21.7050 2.0694 0.1721 0.9764 0.8994 0.5357 0.9702 0.1721 0.9088 1.0138 0.6749 2.0926 0.4644 1 0.4352 16.4956 0.9571 1.3731 2.4048 5.4277 1.7149 0.1721 4.2357 7.5930 1.9010 2.8572 1.4310 2.1061 3.2252 2.8184 5.7576 0.6713 cholesterol Cholesterol 1.0452 0.8394 1.1879 1.6465 0.9821 1.3834 1.0724 0.7841 1.2310 1.1137 0.9588 0.9553 0.8079 1.5144 0.9941 1.7649 0.6913 1.0993 1.0035 1.4334 0.8945 1.2661 0.8213 0.7739 0.8169 1.1489 0.8471 1.0898 1.0429 1.2322 1.1681 0.8544 1.1431 0.7101 1.0510 0.9625 0.8329 1.0696 0.7291 0.8228 2.1838 0.9209 1.1319 0.9598 0.8868 1.2137 1.7474 0.7886 1.1571 0.8312 1.3123 0.8797 0.8204 0.9397 1 1.5643 0.9018 1.4332 1.4580 1.5801 0.9065 0.8284 1.0179 1.1343 0.8627 0.8772 0.6839 0.8760 0.8475 0.9793 1.1937 1.1178 1.0641 1.1468 0.7744 choline Choline 1.0488 0.8997 1.0663 0.8676 0.7403 1.1068 1.3394 1.0071 1.1687 0.9884 1.0885 1.1417 0.9808 0.9126 1.1377 1.1427 0.7700 1.1073 0.7800 1.0775 0.8917 0.8886 1.0194 0.7509 0.7970 0.7064 0.8522 1.1635 1.0892 1.2262 0.9864 0.8973 0.9176 0.7538 0.8796 0.8224 0.9099 1.0874 1.0837 0.7591 0.8305 1 0.8968 0.9532 0.8667 1.1792 1.2531 1.1330 0.8750 1.0607 1.1796 1.2242 1.1141 1.0906 1.3570 1.0429 0.8879 0.9012 1.3374 1.3066 1.0809 0.9540 1.2283 0.9885 0.9636 1.1612 0.8966 1.0313 1.0018 1.0758 0.8637 1.1091 0.9509 0.9189 0.9628 choline phosphate Choline phosphate 0.6952 1.0806 1.3642 1.2183 0.7097 1.0298 0.9761 1.1227 1.2179 0.8774 0.9808 0.8605 0.9490 0.9236 1.3352 1.8349 0.9716 0.7925 0.7197 0.9984 1.0547 1.1968 0.5888 1.3423 1.0904 1.0748 0.9592 0.6782 1.2352 0.9498 1.1106 0.6690 0.5478 0.8395 0.6781 1.5735 0.9461 1.2077 0.8656 0.8580 1.5103 1.1816 0.9923 1.3995 0.8282 1.2733 1.1289 1.2068 1 1.0907 0.8082 1.2603 0.9276 0.7272 1.3515 1.2566 0.9232 0.6266 0.8702 1.0996 0.9408 1.3910 1.4385 1.0884 1.0467 0.9247 1.0656 0.9389 1.0561 1.4109 0.9597 1.0900 1.1427 0.8871 0.8824 cinnamoylglycine Cinnamoylglycine 0.1893 0.9004 8.6901 0.3939 2.3780 0.1477 0.2686 0.5171 1.9570 9.5805 5.2334 0.0492 0.0677 1.3267 2.5396 6.2708 3.9402 7.0526 0.4008 1.8726 6.9103 1.0488 3.5533 0.6515 0.1331 0.3671 0.6959 0.9719 1.7096 1.0369 2.2940 0.1875 0.2670 0.3551 0.4287 2.3042 1.2984 0.6234 1.1613 0.5429 0.5800 1.3348 0.1883 6.3778 0.0352 1.1263 1.5882 0.8650 0.3050 1.6933 0.5459 1.6277 1.4462 0.6436 0.0298 1.5480 0.0298 0.0430 0.9354 0.2846 0.7709 0.0298 2.2186 0.9312 0.8001 0.3241 2.9499 1.0281 1.2000 1.1714 0.0298 0.0791 1.7424 3.0035 1.0406 cis-4-decenoylcarnitine (C10:1) CAR 10:1 0.7913 1.2077 0.5209 0.5738 0.8190 1.2894 1.1080 1.9257 1.0610 1.7015 1.3546 0.6328 0.8251 1.2013 1.0149 0.6978 1.2635 0.4344 0.8749 1.0700 0.6765 1.1274 0.5031 0.7492 1.1548 1.3294 0.7524 0.6349 0.7294 0.9781 0.6715 1.2951 0.7271 0.7513 1.0589 0.5622 0.4389 0.8089 1.2759 1.0797 0.5447 0.8839 1.5797 1.0860 1.0257 0.9839 0.8633 1.5091 1.0088 1.5270 1.3809 1.0954 1.7434 1.4596 1.5763 0.8818 1.1665 1.4496 0.9388 1.2600 0.8458 1.3406 0.6756 0.8433 1.2050 0.9272 0.5626 0.6621 0.6358 1.0784 0.5270 1 1.1218 1.4124 0.9108 citrate Citric acid 0.8826 1.1812 0.9697 0.9101 0.9032 0.8552 0.8427 1.0587 1.0853 1.0838 1.0187 0.7016 0.8131 1.3040 1.2249 1.1525 1.0292 1.0869 1.0126 1.0815 1.2183 1.0675 0.9669 1.0494 0.9788 1.1905 0.9127 0.8747 1.0085 0.7680 0.9613 1.0237 0.9826 1.0059 1.3009 1.2149 0.8637 0.9637 1.0107 1.3503 0.8708 1.1386 1.0935 0.8770 0.9058 1.0069 0.8299 0.9204 0.8269 1.0756 0.9908 1.1802 1.0896 0.9640 1.0977 0.7822 1.0340 1.0614 0.9973 1.1366 0.7841 0.9248 1.0223 0.8683 0.8943 1 1.0706 0.8301 1.0366 0.8033 0.9406 0.8373 0.8776 0.9768 1.0188 citrulline Citrulline 0.7619 0.9210 0.9481 0.8093 0.7604 1.0262 1.0113 0.9505 1.0831 1.3108 0.9074 0.9830 1.0148 1.0535 1.1982 1.1190 0.8605 1.0175 0.8535 0.8053 0.9365 0.8588 1.1476 0.6035 0.7649 0.7689 0.8779 0.9834 1.1650 0.9286 0.9716 0.7608 1.1475 0.7753 1.0149 1.0244 0.8672 0.9219 1.0820 0.9125 0.7982 0.9531 1.0111 0.9159 1.1334 1.0859 1.1591 1.0822 1.1062 1.0070 1.0031 1.0645 1 1.1928 1.1050 1.0419 1.0020 1.0006 0.8686 1.0929 0.8319 0.9641 1.2210 1.0493 1.0325 1.0889 1.4735 1.0292 0.9442 0.9184 0.9642 1.0102 0.8760 0.9785 0.8987 corticosterone Corticosterone 2.4789 2.2336 0.8647 0.4404 0.1302 0.1302 0.3897 1 1.8145 0.9775 0.1302 0.1302 0.8260 0.1302 0.2884 0.1302 1.1291 0.6112 0.1302 5.1300 1.2922 1.4595 0.8380 0.1302 0.1302 0.9438 0.4215 0.3212 5.2002 1.2674 0.3792 0.4084 0.9735 1.8309 0.3726 0.7728 1.4994 11.0402 0.6411 2.6366 0.4588 1.3332 1.8217 0.1302 1.5269 0.6327 1.4565 0.1302 0.1302 1.1537 1.2929 0.4973 0.9728 1.6870 0.1302 0.4673 0.1302 0.3877 0.1302 0.7775 1.2180 0.4579 5.5633 0.5815 2.6167 1.1700 1.4849 1.6754 0.9217 1.0123 1.0829 0.1302 0.9506 1.7323 0.1302 cortisol Cortisol 2.8431 2.9289 1.9466 0.7015 0.6083 0.5796 1.1181 0.9275 1.5155 0.7320 0.7077 0.6674 1.2785 0.4302 0.5801 0.7407 0.8191 1.3036 0.7035 3.2222 1.1542 1.4281 0.8469 0.5719 0.9670 1.2105 0.6378 1.2479 3.0396 0.9731 1.2732 0.8694 1.5410 2.1058 0.6315 0.8204 2.6090 3.2258 0.9981 2.2345 0.7778 1.1945 1.8072 0.9788 1.2829 0.8791 1.7024 1.2095 0.6460 1.3530 0.8757 1 0.8882 1.2065 0.4687 0.6953 0.5085 0.7136 0.4920 1.4037 1.0881 0.8343 2.5537 1.0076 1.8249 1.4573 1.8423 1.3646 1.0671 1.0341 0.9687 0.7079 0.9546 1.3957 0.3582 cortisone Cortisone 1.4614 1.2865 1.2502 0.8534 0.6935 0.5347 1 1.2033 0.9447 0.6417 0.6553 0.5602 0.9126 0.6532 0.7807 0.9768 0.9666 1.0393 0.6947 1.3826 1.1380 1.0784 0.9437 1.0308 1.0042 1.1806 1.0110 1.1792 1.4733 0.9294 1.1538 0.9729 1.1746 0.8883 0.7840 1.1539 1.0863 0.9709 0.9158 1.5966 1.0026 1.1439 1.1736 0.9449 1.3996 0.7891 1.2456 0.9628 0.8735 1.1701 0.8105 0.9948 1.0772 1.0150 0.4859 0.8381 0.6410 0.8118 0.7094 1.0315 1.0603 0.9916 1.5187 1.1311 0.8355 1.2360 1.1537 1.1761 0.8664 1.3781 0.6587 0.8115 1.3150 1.1770 0.6488 cotinine Cotinine 0.1820 0.1820 0.1820 0.2588 0.1820 0.1999 0.1820 0.1820 0.1820 0.1820 0.1820 0.1820 0.1820 0.1820 1.3415 0.1820 1.0177 0.1820 0.1820 0.1820 0.1820 0.1820 0.1820 0.1820 0.2918 0.1820 0.1820 0.1820 0.1820 0.1820 0.1820 0.1820 0.1820 0.1820 0.1820 0.1820 0.1820 0.1820 240.2057 0.1820 0.1820 0.1820 0.1820 0.1820 0.1820 0.1820 0.1820 0.1820 0.1820 0.1820 24.4910 0.1820 0.1820 63.2136 0.5179 0.1820 0.1820 0.1820 0.1820 0.1820 0.1820 0.1820 21.4451 0.1820 32.0371 0.1820 0.1820 0.1820 0.4615 1 0.1820 0.1820 0.1820 0.1820 0.2288 cotinine N-oxide Cotinine N-oxide 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 creatine Creatine 1.4758 0.7035 1.0736 1.6152 1.3920 1.2029 0.6597 0.9927 0.9977 0.7187 1.2437 1.4195 0.8024 0.9676 0.9843 1.3014 1.2644 0.9693 1.0870 0.6155 0.6171 1.7310 0.7678 0.9137 1.3379 1.1009 1.0560 1.2948 1.6397 1.3977 1.1738 1.2428 1.1345 1.2702 0.5182 1.4806 1.4065 1.0069 1.1916 1 1.2282 0.8771 0.8087 1.7067 0.9132 0.8786 0.9852 0.6969 0.8002 0.8722 1.0465 0.8563 0.9424 0.9577 0.7396 0.9198 0.9078 0.8480 0.9199 1.3960 0.8125 1.0246 1.1827 0.9650 0.8303 0.7843 0.5026 1.0835 0.9325 1.3184 1.8606 0.9426 1.4856 1.0576 1.1570 creatinine Creatinine 0.8504 1.0586 0.9141 0.9120 0.9754 0.9332 0.9881 0.9025 1.1206 1.0305 1.0445 0.7867 0.9355 0.9346 0.9439 1.0363 0.9207 1 0.8980 1.0293 0.9208 0.9627 0.8534 0.9325 1.0082 0.9646 1.0823 0.9939 1.0210 0.9369 0.9545 0.8602 1.0130 0.8977 1.1315 0.9753 0.9805 0.9814 1.1577 0.9646 0.8716 1.0309 0.9000 0.8941 1.1673 1.2455 1.1844 1.2060 0.9688 1.2691 1.1747 1.2926 1.2849 1.1033 1.1791 1.0708 0.9441 1.1346 1.2972 1.1666 0.9894 1.0561 1.2689 0.9998 1.0013 0.9871 1.2725 1.1366 1.1550 1.1814 0.9598 1.0824 0.9486 1.1479 1.1511 cys-gly_ oxidized CYS-GLY, oxidized 1.1424 1.2380 1.0759 0.5780 0.8062 0.6475 0.6445 1.1072 2.6005 0.9337 0.9283 0.3978 0.8707 0.8557 1.3515 1.3302 0.5634 0.6807 0.5550 1.5537 0.8898 1.6378 0.5060 0.6762 1.2622 2.4906 1.4300 0.4363 1.2705 0.5266 1.2743 0.7986 0.9181 0.4776 1.1023 1.4640 0.9853 0.8197 1.1434 0.9219 0.3859 0.5971 0.8710 0.9413 1.2532 1.2439 1.5826 1.5164 1.0363 2.9378 1.2097 1.2387 2.3767 1.8645 1 0.8599 0.5285 2.4201 0.9145 1.6940 1.1564 1.1924 1.1505 0.5659 0.9298 1.1663 1.2464 0.7204 0.8615 1.2214 0.4612 1.0060 0.6666 0.8263 1.5664 cystathionine Cystathionine 0.5859 1.6575 0.7817 1.1901 0.5149 1.0216 0.9962 1.9621 0.5673 2.5271 0.7606 0.8065 0.7449 1.2595 0.2136 0.4437 1.2170 0.3392 1.4550 0.7679 0.6144 0.8438 4.3171 1.0038 0.6603 0.3801 1.6044 1.5560 0.2136 1.3044 1.1383 0.6532 1.2758 0.4414 0.6485 4.0748 1.3059 0.7797 0.9088 0.6144 0.4628 0.6570 0.5971 1.2832 1.1412 0.7352 2.8061 1.5584 1.2113 1.0856 0.9126 1.1827 1.1622 0.3797 1.8041 3.2948 0.8218 0.7860 1.7036 0.9534 0.5489 0.8680 1.6791 1.1728 1.1423 1.6229 26.1506 0.7566 0.7666 2.1099 1.4538 0.9742 1.5597 0.9357 4.4963 cysteine Cysteine 0.8254 0.9380 0.9431 0.8864 0.7951 0.6951 0.6485 0.8952 1.1427 1.0797 1.2305 0.7968 0.9805 0.6950 0.9176 0.8218 1.1613 1.1941 1.2002 0.9842 1.4777 0.9576 0.8678 0.7894 0.9480 0.8130 0.8269 1.1289 1.4272 1.2321 1.0343 0.7573 0.8537 0.6829 1.4378 1.3733 0.9043 0.8491 1.0570 0.8514 1.2669 1.0927 0.9089 1.1377 0.9574 1.2044 0.8750 1.0932 0.7655 1.1507 1.1476 1.1232 1.2232 1.0288 0.9363 1.0632 0.9403 1.5009 1.2082 1.1723 0.9384 0.9065 1.2991 1 1.0785 1.7008 1.2771 0.9147 0.8686 1.3673 0.8270 1.0407 1.1214 1.2841 1.2720 cysteine-glutathione disulfide S-Glutathionyl-cysteine 2.0691 1.6534 2.4815 0.7059 0.7150 0.5154 1.9771 1.3392 1.3397 1.1813 1.6433 0.7896 0.8432 3.3716 3.8477 0.6266 1.3759 0.7089 0.9196 2.2029 1.7481 0.0713 0.3020 0.1869 0.3054 0.5774 0.5999 0.0747 3.5520 0.8567 1.1159 1.7009 2.2236 0.5717 0.2266 3.6833 1.3269 0.6274 1.3829 1.5086 0.1998 0.7799 1.6901 1.5267 1.4434 1.9486 1.2141 1.7972 0.2142 1.4031 0.4225 2.5945 3.3446 1.9241 0.3128 1.1171 0.8039 5.1390 0.1353 0.4348 0.7962 0.9076 1.5462 0.1840 0.8485 0.8616 1.0078 0.5426 0.9693 0.8919 0.7098 1 1.1557 0.5194 1.3899 cysteine s-sulfate Cysteine-S-sulfate 0.4284 0.9233 0.7128 0.4952 0.8422 0.9281 1.5346 1.5960 1.2295 1 1.1442 1.2279 1.3878 0.8388 1.1112 0.7488 1.2371 1.5163 2.7366 1.1318 1.0055 0.8101 0.9168 1.2663 1.3258 1.2053 1.0767 1.7282 2.1589 1.0296 1.2902 1.2624 0.8100 0.5555 0.5420 0.6072 0.6307 0.7604 0.8297 0.4328 0.6046 0.4682 0.6361 1.0456 0.6588 0.6975 0.7111 0.7815 1.7843 0.9267 1.6260 1.0429 1.0307 1.8541 2.2522 0.5785 0.7718 3.1969 2.0572 2.4274 2.3980 1.0664 0.7344 1.0586 0.5611 1.0403 0.9447 1.1503 0.9044 1.0718 0.5433 0.8886 0.6704 0.5608 0.6030 cysteinylglycine Cys-Gly 0.3736 0.3736 0.3736 0.3763 0.3736 0.3736 0.3736 0.3736 0.8625 0.3994 1.6780 0.3736 0.3736 0.3736 1.1178 0.8619 1.1555 0.3736 1.2895 1.5104 1.3927 1.1353 0.3736 0.3736 1.3642 1.0461 0.3736 0.3736 1.1034 0.3736 1.5117 0.3736 0.3736 0.3736 1.1067 0.8889 0.9868 0.3736 0.6268 0.3736 0.3736 0.4663 0.6596 0.3736 0.6427 0.4964 0.7147 0.8818 0.5079 1.3256 0.8494 0.4170 0.3736 2.2782 1.0772 0.8591 0.3736 4.4587 1.8954 2.4344 2.4467 1.0567 0.8529 0.3990 0.5944 1.6140 0.6403 0.3736 0.3736 1.8890 0.3736 1 0.4174 0.3736 1.3270 cystine Cystine 1.1203 0.9367 0.9722 1.4146 0.8609 1 1.4990 1.0100 0.7673 1.0418 1.4156 1.9652 1.0398 0.5103 1.3774 1.1947 1.3253 0.7379 0.8842 0.7896 0.8797 0.8758 1.0915 0.9554 0.7516 0.8295 1.2262 1.5006 0.7949 1.0424 1.6217 0.7387 0.7974 0.7142 1.0808 0.7878 0.9829 1.0068 1.0221 1.1506 0.7118 1.3522 1.0880 0.6426 1.5741 0.8831 1.2401 0.9891 1.4324 0.9032 1.3484 1.1453 0.9895 0.6777 1.4433 1.7716 1.1629 1.1496 1.0677 1.1375 0.9709 0.8489 0.7224 1.3986 0.7034 0.8923 0.7233 1.4792 0.6891 1.2421 1.5573 0.9231 0.8157 0.5408 0.8084 cytidine Cytidine 0.9008 2.4218 2.3942 0.4201 0.7341 0.7683 1.6998 0.3609 1.5875 1.3405 1.2359 0.9287 2.2697 1.1245 2.8104 0.5807 0.9745 1.1408 0.5811 2.6557 1.5812 0.9582 1.0448 0.6660 0.9682 0.5589 0.3609 0.3609 1.4596 1.1834 1.5369 1.0218 0.9241 0.7375 0.3609 1.8457 1 0.3609 0.9222 1.0569 1.5586 1.0450 1.9215 1.8616 1.4836 1.8091 1.6016 2.1910 1.1459 0.6591 0.8580 0.5189 0.3609 1.0404 1.4171 0.8143 0.5228 1.5507 0.5762 0.4662 0.8949 0.6671 0.5863 0.5959 22.0790 0.9495 0.6041 1.5965 0.9330 0.9286 0.6855 0.6024 0.9338 0.3609 1.3505 cytosine Cytosine 0.4199 0.6025 1.1537 0.2962 1.2516 0.4774 1.0090 0.2962 0.2962 0.8631 1 0.6459 0.2962 0.2962 0.5790 0.2962 0.2962 0.2962 0.2962 0.7951 1.2255 0.6507 1.1148 1.0701 0.2962 0.2962 0.2962 0.2962 0.2962 1.7564 0.2962 0.8046 0.2962 0.2962 0.2962 0.7502 1.8824 0.9363 0.2962 0.2962 0.2962 0.5246 0.6879 1.1154 0.2962 0.2962 0.3631 1.1796 0.2962 0.2962 0.2962 0.2962 0.2962 1.7019 0.2962 2.1685 1.6166 1.3118 0.2962 1.0679 5.5475 0.4719 0.8646 3.1230 15.0761 2.8810 0.9339 0.2962 0.2962 0.2962 1.1982 0.7357 0.4635 0.2962 0.2962 daidzein sulfate (1) 0.6545 0.6545 0.6545 1 0.6545 1.8071 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.6545 0.7059 2.3504 0.6545 0.6545 daidzein sulfate (2) 0.2525 0.6460 3.3616 1.2113 0.2525 4.2734 0.2525 0.2525 0.2525 0.5509 0.2525 0.2525 0.2525 0.2525 0.2525 0.2525 0.2525 0.2525 0.2525 0.2525 0.2525 0.2525 0.2525 0.2525 0.2525 0.2525 0.2525 0.7887 0.2525 0.2525 0.2525 0.2525 0.2525 0.2525 0.2525 0.2525 0.2525 0.3403 0.2525 0.2525 0.2525 0.2525 0.2525 0.6075 0.2525 0.2525 0.2525 0.2525 0.2525 0.4305 1.2653 0.2525 0.2525 0.2525 0.2525 1.7538 0.2525 0.2525 0.2525 0.2525 0.2525 0.2525 1.7000 1.5722 0.2525 0.7466 0.2525 0.2525 0.2525 0.2525 0.2525 1.2585 6.2264 0.4165 0.2525 decanoylcarnitine (C10) CAR 10:0 1 2.1682 0.2757 0.7688 0.8715 0.8701 1.0336 4.1577 1.4537 1.1609 1.5698 0.6009 0.9108 2.2203 0.9939 1.1018 1.3940 0.6710 0.6574 1.8443 0.7713 1.7709 0.6943 1.0380 1.2952 2.3468 0.7898 0.3809 0.8074 1.1856 0.6797 1.8469 0.9650 0.7549 1.7785 0.5155 0.6281 0.5061 1.7811 2.2371 0.3429 1.2998 3.0996 0.9151 1.2566 1.0947 0.7098 0.8516 0.9264 2.0082 1.7515 1.3600 1.6895 0.9437 1.5037 0.9064 0.9188 1.1553 1.0633 0.9049 0.7057 1.2199 1.1803 0.8285 1.3855 0.8246 0.7099 0.8576 1.0341 0.4555 0.4625 0.8425 1.3840 3.3178 1.7493 dehydroisoandrosterone sulfate (DHEA-S) Dehydroepiandrosterone sulfate 0.9410 0.6420 1.2224 0.5395 1.0054 1.1867 1.7886 0.8565 0.9339 0.3437 0.4629 0.5041 1.9648 1.2272 0.5455 0.5801 1.5736 1.1803 0.8630 0.9961 1.3701 1.0712 0.6921 1.0469 0.5932 0.8833 1.0886 1.2664 0.8631 0.8036 0.8115 0.7087 0.9938 0.6692 0.5846 0.7439 0.8182 0.4529 0.9365 0.9341 1.0354 0.6514 0.9242 1.0489 2.3846 1.4931 1.8570 1.6512 1.2271 1.2498 1.2661 1.0312 0.9626 1.4123 0.8409 0.6697 1 0.8145 1.0903 1.3160 0.7462 1.0224 1.3189 0.7848 1.1750 1.8133 1.1905 1.4095 1.3928 1.5331 0.2546 1.1198 1.4568 1.3303 0.8246 delta-tocopherol delta-Tocopherol 1.1420 0.6745 1.8687 0.3099 0.3099 1.8407 0.3099 0.9019 0.3099 0.3099 0.6071 1.1991 0.8452 0.3099 0.9225 0.4384 0.9395 0.3099 1.1374 0.3099 0.3099 0.3099 0.3099 0.3099 1.7156 0.3099 1.4009 1.7930 0.3099 0.8973 1.3104 1.6547 0.6537 0.3099 2.2982 0.3099 0.3099 2.8365 0.3099 0.3099 0.3099 0.8173 0.4125 2.0105 0.6729 0.3099 0.3099 1.3754 1.2984 0.3902 1.6959 1.2906 0.3099 0.6154 1.6964 0.8951 0.7884 0.3099 0.3099 0.6741 1.3676 1.2683 0.3099 0.3099 0.8916 0.3185 0.4879 0.3099 0.3099 2.4179 1.0605 0.3099 0.6467 0.3099 0.3099 deoxycarnitine 3-Dehydroxycarnitine 0.7718 0.8137 0.6655 1 1.0085 0.9266 0.9510 0.9246 1.0182 1.1824 1.2127 0.7545 0.8690 0.7786 0.8287 1.0851 1.0053 0.8450 1.3155 0.8832 0.7126 0.9880 0.6511 0.8620 1.0025 0.7807 1.1043 0.8775 0.7577 0.9764 0.5872 0.9032 0.8315 0.6275 0.6910 1.0981 0.7162 0.7703 1.5180 0.9609 0.6509 0.9137 0.6471 1.0538 1.2101 1.4615 1.0202 1.5810 0.9933 1.0710 1.1160 1.0758 1.4572 0.9693 1.5283 0.9298 1.1597 1.2094 1.0761 1.2187 1.0420 1.1954 0.9650 1.3600 0.7926 1.3275 1.0447 0.9148 1.5196 1.2443 1.0325 1.1053 1.4161 1.2737 1.1930 deoxycholate Deoxycholic acid 1.9569 1.2127 1.1343 0.7573 0.7132 1.2565 1.9208 0.9421 0.3521 3.5091 1.6900 0.9869 0.8562 0.3831 0.7578 1.0508 0.8164 0.9081 1.6782 0.6272 0.9037 0.4995 0.8523 0.8996 0.5692 0.6485 1.1312 1.5905 0.7360 1.0558 1.5958 0.6090 1.1104 0.8412 0.4071 0.3620 0.6493 0.5371 0.4906 0.8255 1.2329 0.7994 3.2363 0.7774 0.9785 0.7868 1.8092 1.1657 1.3915 1 1.6264 1.8159 1.7459 1.3768 0.7053 1.1887 0.4036 0.5375 0.4026 4.8721 1.2753 0.4297 1.7014 1.3616 1.8139 1.5121 1.2694 1.1138 1.7282 1.4001 0.4285 1.4796 1.8057 1.1211 0.8883 diacylglycerol (16:1/18:2 [2]_ 16:0/18:3 [1])* DG 34:3 2.8370 2.5785 3.1772 0.2429 0.9288 0.7743 1.0961 0.7860 1.5853 0.2972 0.5028 3.4495 2.0930 0.3702 0.4150 0.1592 1.0365 1.7688 1 1.0515 0.7746 0.8978 0.6525 1.1220 0.5764 1.5615 0.5282 5.1138 2.1531 0.2688 9.7556 0.4679 0.5615 0.6242 1.0123 0.1592 0.7377 1.3891 1.2187 0.8732 0.4714 1.1363 1.7947 0.9156 1.8250 1.5058 2.5250 0.3734 4.0288 1.4104 4.7858 2.2362 0.9813 0.6937 1.6975 3.0247 0.8380 1.1640 1.8621 2.1804 1.9933 0.3812 0.6452 1.8727 0.3695 0.7359 0.2573 1.8538 0.3423 0.8677 1.4211 0.5706 0.8696 0.1592 0.9374 dihomo-linoleate (20:2n6) 11Z,14Z-Eicosadienoic acid 1.5506 1 1.1999 1.2489 1.7437 0.9496 2.1168 1.1245 1.0352 1.3571 1.0805 0.8107 1.4423 0.9705 0.9247 1.5979 1.3538 1.4587 0.7246 1.1005 1.4839 1.2980 1.4986 1.2823 1.5443 1.7759 0.5880 0.9548 0.9419 1.1881 2.2058 0.6930 1.0835 2.1128 2.5289 0.5214 0.6938 0.7052 1.3305 1.2088 0.8195 0.6208 1.3193 0.7739 1.1131 0.7878 1.2262 0.5190 1.0918 0.9358 1.2231 1.2847 0.7102 1.6491 1.2838 0.8829 0.8742 0.9260 0.8593 1.1418 0.8942 0.6453 0.6698 0.8150 0.6176 0.9969 0.7990 1.5111 0.5021 0.5483 0.8102 0.5161 0.8020 0.8644 0.6451 dihomo-linolenate (20:3n3 or n6) Dihomo-gamma-linolenic acid 1.0222 1.0566 1.1657 1.0480 1.1823 1.0333 1.7277 0.8926 1.1833 0.9018 1.0177 0.7365 1.1920 0.6004 0.8132 1.1648 0.9148 1.3164 0.5580 1.2942 1.1570 1.0261 1.2893 1.4287 1.3319 1.2648 0.6528 1.2307 0.9679 1.1844 1.7402 0.6943 1 1.2325 1.5890 0.5320 0.7904 0.6497 1.1422 1.2256 0.9275 0.7062 1.4445 0.7408 1.0603 0.7116 1.5155 0.5546 1.3802 0.9552 1.1609 1.1197 0.7488 1.3156 1.2204 1.0370 0.8004 0.7835 0.7670 0.9724 0.8441 0.7612 0.5619 0.7795 0.6527 0.7797 0.7149 1.0820 0.5570 0.5091 1.1538 0.5262 0.6326 0.8143 0.8764 dihomo-linolenoylcarnitine (20:3n3 or 6)* CAR 20:3 0.4175 0.8593 0.7422 0.5687 0.6146 0.9731 0.8414 1.0569 0.8685 1.0008 0.7726 0.8638 1.0088 0.7612 1.4566 0.7296 0.8929 1.8097 0.9965 0.7950 1.0119 0.4475 0.7715 1.0252 0.7643 0.3873 0.5256 1.4672 1.0807 0.8243 0.8860 0.7429 1.2109 0.7771 0.8298 0.8537 0.7590 0.5798 1.4488 0.5303 0.7125 0.6805 1.1867 1.0969 1.4198 1.4092 1.4704 2.2082 2.0587 1.0081 1.2051 1.2460 0.9373 3.1025 2.5403 1.0121 0.9580 1.6563 1 1.7044 1.3662 1.7422 0.7501 2.0594 1.4554 1.1503 0.8586 1.1616 1.0959 1.0402 0.6220 1.5763 1.3445 0.8621 1.8420 dihomo-linolenoyl-choline 0.4823 0.2893 1.5456 0.7373 0.7016 2.2165 2.1352 0.4968 2.5556 1.4970 1.2744 1 1.2148 0.3832 1.3157 0.6973 0.1568 0.9361 0.2347 4.7999 1.4275 2.2202 1.3810 2.0800 0.4279 0.2057 0.8720 3.1172 0.1568 1.2879 1.6285 0.9621 0.9745 0.3757 0.1568 0.2744 1.5967 1.5034 2.5376 0.3067 0.9245 1.0711 2.3560 0.2484 0.6028 1.3633 3.3121 1.0763 1.9353 1.2170 0.4636 0.7326 3.2694 2.0949 2.1664 1.8633 1.0065 0.1568 0.5538 1.4831 1.2399 0.4383 0.4561 1.8704 0.5694 0.6522 0.6214 0.5648 1.1221 0.1568 0.7970 0.7708 0.1952 0.1969 0.5068 dihomo-linoleoylcarnitine (C20:2)* CAR 20:2 0.6538 0.8913 0.9345 0.7051 0.8609 0.9842 0.7290 1.6058 0.9478 1.6385 0.8249 0.8594 1.0712 1.1517 1.3766 1.0325 1.0837 1.2586 1.0951 0.8779 1.2107 0.6536 0.9653 0.9557 0.8465 0.5474 0.4165 1.0707 0.8994 0.5731 0.9888 0.9379 1.4519 1.1721 1.4147 0.8012 0.5507 0.6008 1.1345 0.6587 0.6400 0.6471 1.2247 0.9630 1.5305 1.7979 1.0506 1.6201 1.4289 0.9718 1.5554 1.1469 1.2545 2.5626 2.0669 0.8653 1.0620 1.6543 0.7282 1.7065 1.0276 1.2201 0.7794 1.8583 1.3582 1.2198 0.9343 1.3242 1 0.9307 0.4900 1.1831 1.3644 0.8239 0.9546 dihydroferulic acid Dihydroferulic acid 1.5197 0.3802 1.8096 0.7657 0.3802 1.8181 1.5442 0.3802 1.3544 7.7603 0.3802 0.8053 0.3802 0.6147 0.5489 0.7730 1 0.4995 0.5959 0.8479 1.2094 0.3987 0.6011 0.3802 0.4094 0.3802 0.3802 1.0029 0.3802 0.7421 1.3019 0.3802 0.5096 0.3802 0.5528 1.0730 2.1326 1.6685 1.9392 0.3802 0.3802 0.5882 0.5395 1.4175 0.6989 1.2675 0.6316 0.3802 1.0268 1.1400 0.3802 1.4126 0.3802 0.3802 0.9580 0.3802 1.3582 5.5155 0.5545 0.3911 1.3204 0.8209 0.7765 0.3802 83.1813 3.1363 3.4074 0.5657 0.6255 4.6355 8.3528 1.1024 3.2484 0.4569 0.4854 dihydroorotate 4,5-Dihydroorotic acid 0.8653 1.3322 1.3188 0.8250 0.7595 0.5499 1.0301 0.7004 1.1587 0.6532 0.4840 0.4495 1.0233 0.4109 0.8997 0.6325 0.9993 0.9632 0.8000 0.6365 0.5720 0.7728 0.6289 0.4572 0.8779 0.6296 1.6671 1.2142 0.6361 0.9302 0.7346 1.0558 1.3070 1.7544 1.1218 1.0231 0.7789 0.5660 0.9601 0.6797 0.1519 0.7275 1.0528 1.0244 1.8311 2.5330 1.1641 1.6469 1.0868 2.0197 1.3373 0.9676 1.9184 4.2675 1.1255 1 1.2127 1.2225 1.0969 1.1135 1.0963 1.1534 0.7638 0.9822 0.9741 1.1021 1.1846 1.3693 1.1432 1.6995 0.8948 3.0128 0.9126 0.7538 1.4336 dimethylarginine (SDMA + ADMA) Dimethylarginine 0.7945 1.0189 0.8966 0.9812 0.9897 0.9322 0.9248 0.9939 1.0967 1.1170 1.2176 0.9341 1.0046 0.8095 1.0169 1 0.9114 0.9821 0.9174 1.1579 0.9102 0.9042 0.9643 0.8633 0.7137 0.7613 0.8825 1.0092 1.0175 1.0634 0.9758 0.7883 0.9916 0.7386 1.0182 1.0578 0.9458 0.8438 1.0348 1.0084 0.8514 1.0345 0.9057 0.9491 1.0356 1.2902 1.0690 1.1348 0.9991 1.2099 1.0135 1.1424 1.1085 1.2402 1.0551 1.0883 1.0474 1.2387 1.0218 1.1274 0.7647 0.9031 1.2000 1.0265 1.1579 0.9909 0.9398 1.0243 0.8930 1.0925 0.8694 1.0960 0.9902 0.9999 1.1443 dimethylglycine Dimethylglycine 0.9797 0.8664 1.0641 0.9075 0.8202 0.9259 1.1863 1.0542 1.6465 0.8144 0.7367 0.7008 1.2077 0.7519 1.0361 0.6651 0.8306 0.7661 0.6338 1.3659 0.7920 1.0203 1.2780 0.9216 0.8520 1.4625 1.0364 1.2532 0.6662 0.8756 0.8685 0.8802 1.0128 1.3124 1.1787 0.9979 0.6568 0.9781 0.7322 0.8768 0.8050 1.2841 1.0016 0.8849 1.2067 0.7394 1.2554 2.0202 1.3668 1.2620 0.8136 1.1827 0.8970 1.0085 0.8881 1.0700 1.5100 1 1.3308 1.0534 1.0381 0.9764 1.0038 1.0476 1.5396 1.0834 0.6087 1.1353 0.8291 1.4354 0.9666 1.0436 1.4889 0.8700 0.9557 dimethyl sulfone Dimethyl sulfone 0.4090 0.9177 0.9558 0.9264 1.2169 0.6107 1.2275 1.7176 0.6179 1.8771 0.9844 0.9464 0.4740 1.2129 0.9376 0.6066 1.3195 1.2383 0.8988 1.8016 1.3332 0.6516 1.6671 1.7778 0.7141 0.2735 0.5601 0.2735 1.7770 1.0122 0.5215 1.0243 0.4838 0.8408 0.3554 1.2686 1.5285 1.0645 0.4005 1.4879 1.5526 0.8461 1.2707 1.6031 0.6556 0.7039 1.0060 1.1116 0.5908 1.1675 0.2735 0.7500 1.4711 1.0594 0.7354 1.3289 0.4388 0.5122 0.2735 0.6845 0.9258 1.2416 2.0794 1.1901 0.6229 2.4213 3.5063 1.0703 4.9880 1.1723 0.7458 0.9940 0.8638 2.3374 0.7074 docosadienoate (22:2n6) 13Z,16Z-Docosadienoic acid 1.4080 1.0593 1.1774 1.0388 1.6462 1.0272 1.6108 0.9818 1 1.3338 0.9633 0.7721 1.0964 0.8067 0.7696 1.2025 1.2001 1.3303 0.6679 0.9359 1.0234 1.2588 1.2621 0.8648 1.1644 1.4089 0.5070 0.8655 0.9005 1.0073 1.6823 0.6620 1.0221 1.5734 2.2915 0.4988 0.7367 0.6750 1.1527 1.2294 0.7690 0.3695 1.0425 0.6882 1.3349 0.7887 0.9586 0.5559 1.0450 0.8269 1.3011 1.0629 0.8645 1.7490 1.2202 0.8485 0.6419 0.8861 0.8320 1.3620 1.0054 0.8238 0.8236 0.8957 0.7119 1.0450 0.5762 1.4206 0.4314 0.6270 0.7141 0.5386 1.2687 1.0670 0.6473 docosadioate Docosanedioic acid 1.3961 0.4330 1.1187 0.6674 1.1243 0.7157 1.1633 0.3665 0.7219 1.7496 2.1953 0.4511 0.9246 0.6406 1.3290 0.8631 0.8575 0.7004 1.2482 0.5455 0.9085 0.5551 0.4700 0.3352 0.2456 0.4347 0.9104 0.8572 0.6671 1.3538 0.8023 0.8056 1.5271 0.3624 1 1.9094 1.2866 1.5601 0.6288 0.5219 1.1206 0.7218 0.5494 2.5415 1.2593 1.1496 0.7449 1.6249 1.3748 0.4171 0.9464 1.2124 1.2632 1.9127 1.6518 1.3239 0.3862 1.5413 1.1066 1.1875 0.5003 1.1169 0.8122 0.8879 4.0922 1.5797 3.0875 1.5059 1.6688 1.4445 0.9990 1.0599 1.9049 0.9414 1.5315 docosahexaenoate (DHA; 22:6n3) LPC 22:6 1.3225 0.8337 2.0279 1.0314 1.3506 1.0845 1.7442 1.6221 1.7868 0.9768 2.1378 0.6755 0.7969 1.2236 1.0616 3.2381 1.1407 1.6323 0.7105 1.5776 1.2912 1.5295 0.8923 1.2857 1.0595 1.6898 1.2727 1.2212 1.9557 1.3880 1.0055 0.7346 0.7582 1.3964 1.9269 0.9752 0.5794 0.7403 1.5711 1.6132 1.2509 0.6769 1.0425 0.6294 0.6475 2.3706 1.0817 0.6069 0.8460 0.9945 0.5255 0.8382 0.8161 0.7078 0.9613 0.9085 0.6906 1.0838 0.8856 0.9733 1.0072 0.8250 1.3725 0.7476 0.6255 0.7072 0.9156 1.1243 0.6676 0.4191 0.6721 0.7481 0.5472 0.8752 1 docosahexaenoylcarnitine (C22:6)* CAR 22:6 1.0728 0.6332 1.1197 0.6245 0.7680 2.2495 0.6023 1.9072 1.9332 0.4627 1.5256 0.7444 2.1768 0.8189 1 1.5760 0.7625 1.2543 1.0062 1.4083 0.4720 0.9666 0.3694 1.6118 0.4770 1.5228 0.7503 0.7893 2.4225 0.8630 1.1213 0.8071 0.5208 1.2169 0.9552 0.5859 1.5798 0.8286 1.1659 1.2343 1.1857 0.3696 0.6442 0.4209 0.7881 3.2642 0.6565 1.6544 0.8816 0.6859 0.3489 0.3489 1.1200 0.8631 1.2613 0.8253 1.1537 1.3936 1.3435 0.7353 1.3401 2.4183 1.5780 1.3527 0.5360 0.3912 0.7746 1.1096 1.4106 0.5218 0.3489 1.4983 0.8780 1.2705 1.5296 docosahexaenoylcholine 0.7592 0.4607 1.5169 0.8230 0.7657 1.9005 2.0121 1.5156 1.9189 1.0293 2.1809 0.6764 0.9642 1.1319 1.2528 1.9202 0.6669 0.8358 0.3240 3.8420 1.6940 3.5415 1.2821 1.9856 0.5925 0.5424 1.3356 1.9696 0.1392 1.3076 1.1018 1.0825 1 0.7409 0.4272 0.2483 0.9633 1.2322 2.4593 0.5295 1.5341 1.1464 1.6335 0.1392 0.3463 4.5067 1.9389 0.6875 0.8592 1.3084 0.3501 0.6274 1.9369 0.9378 1.3637 1.1198 1.1372 0.1392 0.4723 1.5997 1.7128 0.3371 0.9548 1.6436 0.3529 0.5296 0.5648 0.7695 1.2856 0.1587 0.4111 0.8561 0.2108 0.2057 0.3084 docosapentaenoate (n3 DPA; 22:5n3) DPA 0.8646 0.6276 1.0238 1.1696 1.6349 1.2479 2.0215 1.0577 1.1356 0.6809 1.5367 0.7725 1.3035 0.6304 0.7658 2.2770 0.8967 1.6623 0.5620 0.8538 1.3981 1.3357 1.1520 1.0556 1.4413 1.2484 0.6557 1 0.9433 1.4808 1.6273 0.6402 1.1452 0.9430 2.1211 0.5327 0.4140 0.3417 1.3433 1.1692 0.8229 0.6670 0.8288 0.6659 0.8926 1.5463 1.0827 0.4143 0.8154 1.1073 1.4360 1.3233 0.8746 1.5889 1.6632 1.4111 0.7446 1.0709 0.6635 1.0932 0.9703 0.8345 1.1606 0.7679 0.7140 0.7634 0.4976 1.3246 0.4791 0.4657 1.1679 0.7190 0.6132 1.1642 0.8938 docosapentaenoate (n6 DPA; 22:5n6) Docosapentaenoic acid (22n-6) 1.3666 1.0578 1.2592 1.0155 1.1446 1.1004 1.5407 0.8492 2.0735 0.6950 1.1269 0.4704 0.9385 0.6625 1.0394 1.4320 0.9772 1.9258 0.5883 2.1545 0.7709 1.2343 1.5999 1.7710 1.1601 1.6818 0.7580 1.2018 1.4153 1.3608 1.8640 0.9611 0.8792 1.0302 2.4097 0.5867 1.2560 0.9854 1.5511 1.1611 1.4713 0.8536 1.6722 0.6014 0.8972 0.5643 1.0905 0.7868 0.8778 0.7943 0.7873 1.4224 0.8064 1.1016 1.4207 0.8647 0.6703 0.7871 1.0899 1.1922 1.2118 0.7950 0.5617 0.7500 0.8327 0.7358 0.5098 1.2193 1 0.5285 0.8006 0.6874 0.8533 0.9395 0.9140 docosapentaenoylcarnitine (C22:5n3)* CAR 22:5 0.2933 0.2933 0.2933 0.2933 0.2933 1.0325 0.2933 1.1517 0.2933 0.2933 0.9611 0.8086 1.0330 0.6825 0.2933 1.1718 0.6948 2.0368 1.2043 0.2933 0.8418 0.2933 0.7204 0.8817 0.4972 0.2933 0.5601 0.2933 1.0932 0.9141 0.2933 0.2933 0.2933 0.2933 0.6620 0.2933 0.2933 0.2933 1.1308 0.2933 0.2933 0.5161 0.4905 0.2933 0.8984 2.7708 0.8417 2.3529 0.2933 0.5566 1 0.9954 1.1709 2.8223 2.9531 1.3697 0.8490 1.6651 0.2933 1.6419 1.6184 2.3017 1.4967 1.9322 0.2933 0.7839 0.4400 1.2509 0.8580 0.7039 0.5802 2.0086 1.3065 0.2933 1.5364 docosatrienoate (22:3n3) 13,16,19-Docosatrienoic acid 1.1201 0.7706 1.5057 0.3253 1.2513 0.8596 1.7951 0.8246 1.2301 1.0778 0.3253 0.8717 1.1178 0.8239 0.6922 0.7571 0.9727 1.0898 0.5550 1.6492 0.9526 0.9014 1.4133 0.3253 1.4510 1.3117 0.3253 1.5588 0.3700 0.3253 2.9801 0.3253 1.3086 1.0654 2.7856 0.3253 0.3253 0.3253 1.2865 1.2987 0.3253 0.3253 0.7364 0.7294 1.5830 0.3253 1.8638 0.5044 1.5166 0.8918 1.3998 1.2642 0.3253 2.2633 1.2577 0.7231 0.5017 0.3253 0.8375 1.0108 0.3253 0.8783 0.3253 0.9283 0.7038 0.8378 0.7633 1.2091 0.4074 0.5542 0.9892 0.5479 0.7897 1.2218 1.2062 docosatrienoate (22:3n6)* Docosatrienoic acid 2.0176 0.0948 0.3937 0.0948 1.3552 0.7859 2.0379 0.6012 1.0836 0.3905 0.0948 0.2375 1.0498 0.0948 0.4383 0.4148 1.1913 3.5590 0.1103 0.9502 0.6024 1.9814 2.5569 0.0948 1.7189 0.2637 0.3679 0.6677 1.4641 0.0948 2.1489 0.0948 0.8047 2.3706 3.8378 0.0948 0.0948 0.0948 1.5010 1.0789 0.0948 0.0948 1.2164 0.0948 1.5337 0.0948 0.4911 0.0948 0.3324 0.3955 2.1987 1.3289 0.0948 1.5146 0.4081 0.8069 0.0948 0.0948 1.1756 0.5195 0.0948 1.3109 0.0948 1.8619 0.6590 0.4976 0.1015 2.0429 0.4017 0.2059 0.5890 0.2309 1.1741 1.4960 1.7759 dodecanedioate Dodecanedioic acid 1.3037 2.2905 0.7531 0.8916 1.6250 0.9588 0.9329 1.4576 1.2717 1.7512 0.8338 0.6045 1.7878 3.0540 1.4717 1.3230 1.0156 1.9880 0.6209 2.1006 1.8522 1.6941 1.2361 1.1435 0.8351 0.5708 0.6786 0.8662 1.2384 0.8988 1.1395 1.4229 0.8914 3.4265 2.8123 0.8957 0.4947 0.5738 1.3805 0.7539 0.3530 0.5761 3.3358 1.9552 2.1242 0.9001 0.9629 0.7211 0.8949 1.0912 0.8745 1.1088 0.5716 1 1.1227 1.0159 0.9139 1.9806 1.3566 0.9155 0.5151 0.6313 1.3211 0.5567 10.7393 0.5544 1.1394 0.7932 0.7191 0.6755 0.9739 0.5627 0.9460 1.2253 1.6653 dopamine 3-O-sulfate Dopamine 3-O-sulfate 0.8305 0.6405 1.4397 0.4672 1.4872 6.2478 6.3471 0.7204 0.7100 1.2586 0.4673 0.8187 0.8822 0.8033 2.0509 2.4014 1.0943 1.2466 1.2726 1.0801 1.3481 0.9516 1.1137 0.6167 0.5203 0.4001 0.9306 1.4063 1.5833 0.5055 1.2320 1.3805 0.6412 0.6350 0.5463 1.0492 0.8895 2.4831 1.5125 0.4598 1.1468 0.8067 1 1.3534 0.8081 0.6398 1.1923 1.0501 0.6676 1.3836 0.8543 0.6855 0.6547 0.7378 1.0158 1.4998 0.7432 1.0627 0.8173 1.8443 0.8321 0.6984 0.8695 0.6478 1.6530 1.8621 6.4240 0.5985 1.0601 1.2033 0.8744 1.0195 1.1127 0.7926 1.1107 dopamine 4-sulfate Dopamine 4-sulfate 0.3678 0.3678 0.9795 0.3678 1.5146 8.9267 5.5572 0.3678 0.3678 1 0.3678 0.3678 0.3678 0.3678 1.9850 3.4418 0.8378 1.0254 0.7249 0.3678 0.8055 0.3678 1.0504 0.3678 0.3678 0.3678 0.3678 0.6422 0.3678 0.3678 0.9632 1.1824 0.3804 0.3678 0.3678 0.5032 0.6594 2.1228 1.3813 0.3678 0.3678 0.5144 0.3678 1.3279 0.6563 0.3678 0.6019 0.3678 0.3748 1.3153 0.3678 0.3678 0.3678 0.3678 1.7253 0.8810 0.3678 0.7298 0.6104 1.5802 0.3678 0.3678 0.3678 0.3678 1.3803 1.9311 9.6459 0.3678 0.3678 0.3678 0.3678 0.3678 0.3678 0.3678 0.3678 DSGEGDFXAEGGGVR* 4.5237 0.3594 0.3594 0.3594 0.3594 0.3594 0.4882 0.5898 0.3594 0.3594 0.8284 0.3594 0.9641 1.2562 0.6105 0.3594 0.3594 0.3594 0.3594 0.6036 0.3594 0.3594 0.3594 0.3594 0.3594 5.3852 0.3594 0.3594 58.3170 0.8871 1.1821 4.9638 4.9651 0.3594 0.3594 3.3361 0.3594 0.3594 0.4313 0.6706 0.3594 1.3867 0.3594 1.3828 0.3594 0.4704 0.3594 0.3594 0.3594 0.3594 0.3594 0.3594 1.5710 0.3594 0.3594 0.3594 0.3594 0.3594 1.0359 0.3594 0.3594 0.3594 0.3594 0.3594 0.3594 0.3594 0.3594 0.3594 0.3594 0.3594 0.3594 0.3594 0.3594 0.8819 0.3594 ectoine Ectoine 0.9720 0.2132 1.4669 0.7143 0.0996 2.0019 0.1809 0.6508 0.7711 2.9416 0.5809 0.1828 1.2307 0.0996 0.8801 0.0996 0.2858 0.2277 0.7086 1.3761 0.3553 1.8302 0.0996 0.4915 1.2520 0.0996 2.4455 0.2928 0.7043 1.0647 0.0996 0.2310 2.4945 0.9688 1.2086 4.7706 0.7154 0.4800 0.2202 1.3355 4.3568 0.1528 0.7395 1.7009 0.0996 3.1112 2.0343 4.2193 0.0996 0.4784 3.9473 0.1184 7.0802 2.5326 1.5646 1.4731 0.8600 1.0571 1.6272 4.4153 0.2759 0.7749 4.1095 1.3720 0.3960 1.0280 2.9232 2.0361 0.7981 0.5769 1.3540 1.4092 0.8056 0.1076 6.2552 EDTA Edetic acid 1.0339 0.9971 0.9188 0.9658 0.9492 0.9224 0.9266 0.9883 0.9062 0.8733 0.9179 0.9012 0.8079 1.1886 0.8774 1 0.9088 0.9856 1.4105 0.8933 0.9507 1.1164 0.7912 0.6844 0.8266 1.2808 0.9686 0.9877 1.7629 0.9235 0.9196 1.1208 1.0858 0.8392 0.9734 1.1581 0.9237 0.9612 0.8055 1.0329 0.8441 1.0456 0.9166 1.3039 1.1121 1.0353 1.0835 1.0944 1.1081 1.1431 1.0520 1.0216 1.2341 0.9150 0.9149 0.9631 0.9577 1.8252 1.4150 1.3087 1.0578 1.2555 1.3695 1.0155 1.0652 1.0725 1.0305 0.9854 0.9043 1.2547 1.0758 1.2855 1.2001 1.3839 1.1191 eicosanodioate Eicosanedioic acid 1.9532 0.8926 1 0.9959 0.8333 0.7595 0.9158 0.7491 1.0207 1.3252 1.8389 0.5259 1.2758 0.8247 1.0273 0.8931 0.7386 0.7881 0.8968 0.9350 1.1918 1.3560 0.8130 0.6246 1.4062 0.4181 0.8812 0.8355 0.8037 0.9878 0.4671 1.2554 1.7776 0.5614 0.8895 2.3161 1.2034 1.3470 0.8062 0.8020 1.4085 0.7425 0.6805 2.0944 1.1078 1.1724 1.1928 1.6496 0.8391 0.6956 1.1705 0.9016 0.6713 3.9412 2.2296 0.9240 0.7878 1.8103 1.2783 1.2626 0.4208 0.9103 1.3264 0.9813 4.0678 1.6362 1.5232 1.0732 1.2903 1.3679 0.6717 1.1739 1.2690 1.2587 1.3976 eicosapentaenoate (EPA; 20:5n3) Eicosapentaenoic acid 0.8980 0.6182 1.1813 1.0954 1.5631 1.0958 1.3568 1.1447 1.1501 0.4988 3.2901 1 1.0449 0.7378 0.7757 3.9940 0.9694 1.7525 0.5717 0.9005 1.4728 1.4542 1.2001 0.9686 1.4440 1.0968 1.2280 1.1824 1.3096 1.6545 1.2802 0.7590 0.7927 0.9579 2.3264 0.4132 0.3853 0.4520 1.2388 1.2444 0.6812 0.7150 1.1100 0.5079 0.8721 2.5090 0.9589 0.2912 0.7440 0.9352 1.2366 1.0333 0.7279 1.0458 1.2851 1.8672 0.8078 0.7846 0.5463 0.9063 0.8063 1.2229 1.9312 0.9949 0.8028 0.6450 0.6789 1.1272 0.7220 0.5541 1.1341 0.7466 0.5803 1.1518 1.0747 eicosenoate (20:1) cis-Gondoic acid 1.4435 1.5158 0.9288 1.0904 1.6401 0.7514 1.6133 1.6953 0.8839 1.1017 0.7314 0.7445 1.1413 1.4144 0.8295 1.5633 1.1412 1.5119 0.4749 1.0918 1.7122 1.4768 2.1883 1.0720 1.3958 0.9269 0.3795 0.6268 1.0695 0.8471 1.8049 0.7146 1.1359 2.4873 2.2102 0.5385 0.7344 0.5205 0.9461 1.7006 0.4353 0.8508 1.5057 0.4952 1.0769 0.7607 0.8867 0.3539 1 0.9330 1.3627 1.1632 0.7466 1.2046 1.0213 0.7284 1.0284 0.7477 1.0487 0.8575 0.8373 0.7289 0.9327 0.6958 0.6895 1.1249 1.3995 1.4054 0.7867 0.3699 0.6649 0.5100 1.1942 1.1504 0.8695 eicosenoylcarnitine (C20:1)* CAR 20:1 0.6869 0.9052 0.7660 0.5566 0.9544 0.6173 0.6074 1.8283 0.8527 1.0775 0.6398 0.7950 0.9932 1.3869 1.0594 1.2172 0.7778 1.0989 0.5969 0.9985 1.1904 1 1.3191 0.6942 0.7436 0.4371 0.3789 0.6036 0.6612 0.5803 1.1415 0.8878 1.9051 1.1996 1.7818 1.1829 0.7274 0.4415 0.7504 1.1187 0.5665 0.7588 1.1798 0.5663 1.1558 1.5646 0.8406 1.1133 1.1831 0.9257 1.7316 1.2328 1.3401 1.3907 1.2667 1.2185 1.2386 1.5110 0.7613 1.2660 0.7134 0.9534 1.1211 1.2876 1.4143 1.2233 1.4063 1.4091 1.5257 0.5381 0.6916 1.3938 1.6230 0.9700 0.8525 epiandrosterone sulfate Epiandrosterone 0.9282 0.8604 0.9189 0.3283 1.4873 1.3619 1.3441 1.4342 0.8796 0.6453 0.3245 0.4262 2.5580 1.1003 0.4639 0.9773 1.3267 1.1288 0.8711 1.5039 2.1680 0.7076 1.2060 0.5762 0.3883 0.4759 0.9054 1.4924 0.4764 1.0614 1.3515 0.5769 0.9596 1.3770 1.4526 0.6043 0.8531 0.5683 0.3803 0.9948 1.7022 0.2405 0.8274 0.5403 2.3858 1.1885 1.1212 3.3275 0.5231 1.2461 1.6937 1.5644 0.9266 1.2871 0.4631 1 1.4061 1.1673 0.6583 0.9645 0.2867 1.4099 1.5130 1.1727 0.7159 1.7960 1.8874 3.0628 1.9214 1.9622 0.3472 0.8054 1.4863 0.3331 1.3871 ergothioneine Ergothioneine 1.4520 0.7541 1.9436 0.7053 1.7579 0.8603 0.9848 2.5931 0.6055 0.8553 0.8093 0.5239 0.4486 4.4694 1.6097 0.9127 1.6398 1.1113 0.7074 3.2309 1.9553 1.4418 6.4772 0.7056 0.8510 0.8820 1.0036 1.9376 4.5591 0.5566 2.0930 0.2922 9.6195 1.1753 0.4110 2.7138 0.8987 0.7554 0.5018 0.7611 1.0513 2.2914 0.7683 0.7616 0.5515 0.9343 1.7780 0.5533 0.3077 2.2548 1.7606 1.0595 3.2295 0.3970 0.3775 1.4761 0.8551 3.2353 0.4132 1.6520 0.6829 1 1.2083 1.2566 2.0505 1.0767 0.9712 1.3661 1.3798 0.3745 2.4628 1.4791 0.5211 0.8936 0.6920 erucate (22:1n9) cis-Erucic acid 1.2949 1.2303 1.2274 0.9196 1.2800 0.8647 1.4339 2.1788 0.8872 1.0711 0.7751 0.7593 0.7699 1.3599 0.9610 1.3884 1.3194 1.3650 0.5971 1.2610 1.0513 2.0622 2.3951 0.5149 1.0282 1.0837 0.5489 1.1293 1.0998 0.7666 1.5729 0.6030 1.3839 2.0499 2.3911 0.8937 0.7952 0.6741 0.9728 1.8198 0.6104 0.4385 1.9806 0.5794 2.4120 1.0734 1 0.6127 1.2284 0.9175 1.5928 2.0482 0.8366 0.9053 1.0367 0.9402 0.6556 0.8242 1.0999 0.9675 1.1623 0.8095 0.9495 0.8602 0.8484 0.9544 1.9807 2.1561 0.5381 0.5564 0.8836 0.6718 4.6197 3.8607 0.7545 erucoylcarnitine (C22:1)* CAR 22:1 0.9463 0.2596 0.7193 0.2596 1.0428 0.4028 0.7122 1.6601 0.7168 0.5814 0.6338 0.2596 0.6805 1.4849 0.2596 0.2596 0.6984 0.7045 0.7284 0.8658 0.2596 0.9428 1.2724 0.2596 0.6943 0.2596 0.3607 0.2596 0.5771 0.4862 1.6308 0.5372 2.2107 0.7897 1.9143 0.2596 1.2242 0.2596 0.6749 1.1736 0.2596 0.7302 0.8932 0.2596 0.2596 1.9924 0.2596 0.2596 1.5490 0.2596 1.9034 1.7489 1.6650 0.9862 0.2596 1.8506 1.1609 1.6724 0.2596 1.2786 0.2596 1.0169 2.0141 1.1161 0.8232 1.1303 0.5804 1.7741 1.7946 0.4297 1.0493 1.4576 1.7862 1 0.2596 erythritol Erythritol 0.6755 1.1652 1.0086 0.7275 0.8016 1.3939 1.2162 0.9526 0.9736 1.5856 1.0918 0.9452 0.9179 0.8586 0.8742 0.8052 0.9652 1.3938 0.8899 1.0850 0.8914 0.6114 0.9041 0.9972 0.9661 0.6094 0.9171 1.2625 0.9150 0.9485 1.2239 0.7000 0.7427 0.5932 0.7169 1.4340 0.9881 1.0634 0.7164 0.9019 0.7955 1.3670 1.1524 1.1555 1.0598 1.1003 1.1916 1.5442 1.3042 1.2607 0.8614 1.0920 0.8686 1.1375 1.2983 1.3079 1.4270 0.9039 0.8473 1.1079 1.4332 1.0747 1.2782 1.3082 1.3362 1.1216 1.3329 1 0.9807 1.0038 1.1928 0.9219 0.9887 0.8115 1.2735 erythronate* Erythronic acid 0.6743 1.1467 0.9478 0.7842 0.8434 1.1676 1.0999 1.0379 1.1164 1.2499 0.9284 0.8762 1.1173 0.8420 0.7699 0.7400 0.7221 1.0011 0.8495 1.0841 1.0640 0.8149 0.8969 0.8858 0.8344 0.6906 0.7946 1.1550 0.9074 0.9530 1.1548 0.7073 0.9647 0.7718 0.8744 1.2215 1.0555 1.0164 0.8484 0.9746 0.8405 1.1598 0.9971 1.0359 1.0702 1.2164 1.1411 1.3113 1.1983 1.0812 1.0690 1.1716 0.9825 1.1102 1.1719 1.1905 1.0569 0.9248 0.8502 1 1.2108 0.9083 1.0586 0.9858 1.0463 1.0999 1.3839 0.9591 1.0820 0.9433 1.0065 0.9562 0.8711 0.8971 1.1060 escitalopram Escitalopram 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 estrone 3-sulfate Estrone 3-sulfate 0.5617 0.2410 0.2410 0.4603 2.1557 0.7853 1.3330 3.0168 0.2410 0.2410 0.2410 0.2410 2.6143 2.5865 0.8289 0.5678 7.7308 5.5018 1.5835 0.4141 3.3589 0.8253 1.9370 2.8830 0.2410 12.9292 0.2410 0.7329 0.2410 0.8141 1.3022 2.0864 3.3134 0.2410 1.7971 0.2410 0.2410 0.2410 1.0733 0.2410 0.6918 0.2410 0.2410 1.3734 0.5153 0.2410 1.1428 0.6682 0.7224 0.2410 0.2410 0.2410 0.4436 0.2410 0.7667 0.3899 0.6242 0.6769 0.8115 1.3657 0.2410 0.9267 0.2410 1.3098 0.2410 0.2410 0.2410 1.6028 0.2410 0.2410 0.6774 0.2410 0.5946 0.2410 1.5486 ethyl glucuronide Ethyl glucuronide 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 1 0.6775 0.6075 1.6719 0.6075 2.3808 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 0.6075 ethylmalonate Ethylmalonic acid 0.8278 1.1237 0.8487 0.7944 6.8320 0.9078 0.6581 0.8302 1.0697 2.4508 1.0451 1.9817 0.8825 0.9499 0.8774 0.9683 0.8579 1.4907 0.6322 1.3887 1.7689 0.9770 4.3878 0.6805 0.8998 0.6899 0.6494 3.5346 1.0902 1.0665 1.4995 0.5127 1.0258 0.8388 2.1537 1.0637 1.2389 0.7776 0.7385 1 0.7403 0.9522 7.0875 0.5988 1.0127 1.3764 13.2544 0.7385 1.7247 2.2698 0.9297 1.1672 1.8774 1.4478 1.1816 1.7887 1.2761 1.0504 0.8697 1.1573 0.5355 0.9169 0.7985 0.8472 7.9640 0.7244 3.3735 1.3066 0.7773 0.8832 1.1142 0.5940 0.7110 0.9657 1.0235 etiocholanolone glucuronide Androsterone 3-glucuronide 0.9311 0.6351 1 0.6589 0.9093 1.3240 3.0216 0.5059 1.1116 1.4066 0.8189 0.4725 2.5587 0.7297 0.8201 1.0758 1.2835 0.7217 0.5039 1.5628 1.1867 0.9551 0.9701 0.5753 0.2517 0.6861 1.2477 1.7723 1.8501 1.5649 0.7895 1.2354 0.9147 1.1327 0.4956 0.4365 0.6480 1.4977 0.6457 0.5828 1.4597 0.5240 0.6455 0.7767 1.4682 1.6800 3.3732 2.5460 0.6574 1.6666 1.0590 1.9123 2.4368 1.2930 1.0271 1.0723 0.4000 0.8269 0.8712 1.6209 0.9656 0.6180 1.4655 0.9858 2.9854 1.8022 2.1098 1.9367 0.9105 1.2501 0.2460 0.6206 1.5722 1.1326 0.4581 eugenol sulfate Eugenol sulfate 1.0029 0.1612 0.7022 0.1612 0.3577 3.2021 0.7429 0.1612 0.7212 1.6514 1 7.0236 0.1612 1.9132 0.3458 1.1668 1.4197 0.3111 0.3438 1.6686 0.2804 0.1612 0.1612 0.8318 4.3392 0.1612 0.6085 0.8582 0.2201 2.1904 0.1612 0.1612 0.1612 0.1612 0.1612 0.9114 5.9933 0.1612 1.5057 0.1612 0.1612 0.6067 0.9172 0.8717 1.0045 0.5639 5.5251 0.6316 1.6158 1.8061 0.1612 0.1612 14.9284 0.8433 0.5021 0.8074 1.8982 0.2736 0.7928 0.5754 1.8619 0.7616 0.7443 0.9108 1.9671 7.8297 2.7010 1.5262 2.1474 123.7468 2.9634 2.4499 1.1588 0.6355 7.8908 ferulic acid 4-sulfate Ferulic acid 4-sulfate 0.4349 0.2635 1.5437 0.2635 0.2635 1.1566 1.0130 0.2635 0.7425 10.4838 0.2635 0.2635 0.2635 0.2635 0.2635 1.2625 0.2635 0.5755 0.2635 0.4536 5.0806 0.2635 0.2635 0.2635 0.4143 0.2635 0.2635 0.4670 0.2635 1 0.8605 0.2635 0.2635 0.2635 0.2635 1.4264 0.9844 6.3248 0.2635 0.2635 0.2635 0.2635 0.3519 1.1765 0.2635 0.2635 0.2635 0.4693 0.2635 0.9744 0.2635 0.2635 0.2635 0.2635 0.7633 0.2635 0.2635 7.7247 1.0935 0.2635 0.2635 0.4960 0.6153 0.2635 47.2698 1.6059 4.9508 0.2635 1.0070 6.4545 4.9052 0.8484 2.3408 0.4434 0.3534 flavin adenine dinucleotide (FAD) FAD 1.0746 0.6064 1.1707 0.8586 1.2020 0.4114 0.8722 1.3157 1.1137 1.3862 1.2543 0.7302 0.4114 0.8840 1.5114 1.7860 0.4114 0.7465 0.6097 1.2909 1.2474 0.6319 0.4114 0.4114 0.4114 1.7376 1 0.4114 1.8786 0.9003 0.4114 0.5139 0.6924 0.4114 0.4114 1.0160 0.5784 0.7147 0.4114 0.6175 1.6158 0.8098 1.1440 1.1671 0.4114 0.8029 0.9729 0.9966 0.4114 1.0879 0.8420 1.0975 0.4114 0.9093 0.4114 2.1748 0.4114 1.1320 0.8755 2.3976 1.0530 0.5330 0.8181 0.8355 0.8442 0.4114 0.4114 0.4114 0.4114 1.0677 1.0340 1.3287 1.2907 0.9447 0.4114 fructose Fructose 0.4461 1.1094 1.0545 0.7825 1 1.3376 1.0525 0.8395 1.3066 1.6338 0.9691 0.7135 0.7542 0.4830 1.2255 0.4994 0.5850 0.9533 0.7826 1.2354 1.5820 2.0660 1.3152 1.1777 0.8411 0.4988 1.2370 1.0045 0.2398 0.9995 0.7273 0.7174 1.4175 0.7292 0.3535 0.8957 1.4695 0.4828 1.5005 1.2790 1.7907 1.1024 1.5166 1.1810 0.5211 0.9648 1.2192 0.7490 0.8459 0.9092 1.3406 1.1244 0.4816 0.8386 0.6016 1.0702 0.5981 0.2951 0.4137 0.6849 0.9756 1.6919 1.0129 1.4849 1.2963 1.5564 1.0621 1.0524 1.2855 0.5258 1.3287 0.4175 0.7574 1.2572 1.2579 fumarate Fumaric acid 0.9277 1.2662 0.8944 0.8843 0.9557 0.8516 0.8806 1.1009 1.2653 1.1319 1.0560 0.6603 0.8557 0.9562 1.3078 1.3825 1.0522 1.2855 1 1.0295 1.3307 0.7450 0.9149 0.7830 1.0795 1.0218 0.7814 1.2932 0.6869 0.9150 0.9102 0.8302 0.6951 0.6136 2.1489 1.2323 0.8915 0.7297 0.9747 1.3471 0.6620 1.1472 1.1101 0.6533 0.9863 1.0482 0.8639 0.8783 1.4804 1.3864 1.0853 1.2171 1.3215 1.7404 1.2969 0.8198 1.0214 0.8653 0.7524 1.1798 1.1025 1.1308 1.0048 0.8877 1.0133 0.9546 1.0041 1.0660 1.2548 0.6368 0.7399 0.7452 0.7464 0.7276 1.1704 gabapentin Gabapentin 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 galactitol (dulcitol) Galactitol 0.7653 1.2525 1.2040 0.6127 0.7910 1.4237 1 0.6460 1.3074 2.5624 0.9417 1.0396 0.9636 0.8495 1.1683 1.0384 1.0511 0.9765 0.7433 0.8224 0.9839 0.6167 0.9517 0.8172 0.9962 1.0311 0.9655 0.9843 1.0356 0.9564 0.7503 0.7099 0.6034 0.6976 0.9034 1.0979 0.9441 1.1926 1.0363 0.7558 0.5656 0.9210 0.8268 1.2720 0.9303 1.0052 2.4898 1.5333 1.1708 1.1464 1.2513 1.5011 1.2322 0.9963 1.1331 1.8089 0.7964 0.8704 1.0975 1.1979 1.4560 0.9566 3.4278 1.0825 1.3693 1.5712 1.2436 1.1309 1.7084 1.2849 0.8061 1.0622 0.8305 0.8976 0.9734 galactonate Galactonic acid 0.0628 0.0628 1.3348 0.0628 0.0628 0.8758 2.9032 2.1893 1.5493 1.1665 0.0628 0.2093 0.7411 1.6468 1.3812 3.3121 1.4583 4.4369 0.0628 2.5816 0.8593 0.0628 0.1928 2.0803 0.0628 0.6994 0.0628 2.2899 1.0330 0.0628 1.1494 0.9753 0.0628 0.0628 0.6794 0.0628 0.5167 0.4533 0.0628 0.0628 0.0628 2.0252 0.2751 0.4491 0.0628 0.0628 0.5464 1.5022 2.4404 1.0123 0.2827 0.5967 0.0628 0.5111 0.0628 0.6341 0.8611 0.1372 1.1679 0.0628 2.0004 0.4033 1.1301 2.1922 0.5792 0.4777 1.7820 0.2625 0.8081 1.1942 0.3743 0.9877 1.8772 0.0628 1.8883 gamma-carboxyglutamate gamma-Carboxy-glutamic acid 1.0727 1.2553 1.1253 1.1781 0.6714 0.9236 0.7363 0.9468 1.3110 0.8237 1.2833 1.0447 0.7177 1.1775 1.2174 1.0122 1.3975 1.2497 0.7930 1.2284 0.9108 0.8143 0.7925 1.1962 0.9703 0.1968 0.2992 0.9457 0.9280 0.6928 1.9915 0.5674 0.8501 0.9886 0.9090 1.0220 1.1013 1.3581 0.9332 0.7874 0.7219 1.3128 0.7828 1.0843 1 0.9550 1.3283 0.8955 0.7237 1.0925 1.1224 1.2006 0.9539 0.8693 0.9240 1.1198 0.8302 1.6088 1.3211 1.7492 1.1110 0.8897 0.8550 0.8256 0.8737 1.0692 1.0746 0.2496 0.7164 1.1125 1.0425 1.2033 1.0327 1.2507 1.2531 gamma-CEHC gamma-CEHC 0.8168 0.4324 1.6208 1.5580 0.2930 2.4759 0.6214 0.3079 1.4225 4.8558 0.8629 1.7494 0.8044 0.7693 2.3922 0.7957 0.3648 0.6935 1.0634 0.7680 1.5645 1.8432 0.7852 0.7177 1.9323 0.3126 1.6005 3.0112 1.0875 3.4585 1 0.9794 0.5039 0.6474 0.2769 0.5434 0.4358 3.2734 0.4216 0.3207 1.7499 0.4280 0.6281 3.0120 2.1212 0.6219 2.4035 4.4953 1.1544 1.0687 1.6339 0.7800 0.3140 1.7118 0.7506 1.3327 1.1981 1.6577 1.8133 1.7007 0.6248 1.1685 0.4710 0.4776 0.7546 0.8202 2.1317 0.4693 0.5159 3.0811 0.4953 1.7156 2.3794 2.6848 1.1890 gamma-CEHC glucuronide* 0.2358 0.2358 1.4677 0.9069 0.2358 2.2002 0.6866 0.2358 1.1678 5.2252 1.1817 0.9116 0.6499 0.2358 2.0153 0.6327 0.2358 0.3575 0.5462 0.4032 1.1253 0.9756 0.5382 0.2358 1.2479 0.2358 0.7928 2.3123 0.7885 1.8338 0.4731 0.9042 0.2358 0.2358 0.2358 0.2358 0.2358 3.2051 0.2358 0.2358 1.4945 0.2358 0.2358 2.0887 1.3110 0.5404 1.9056 2.6400 0.6797 0.6759 1.2806 0.2358 0.2358 1.5560 0.7196 1.2791 0.7292 1.2960 1.6356 2.7991 0.3091 1.0348 0.2358 0.2358 0.6412 0.2358 0.9725 0.2358 0.2358 2.2952 0.3715 1.0244 1.4834 0.8922 0.7422 gamma-glutamyl-2-aminobutyrate gamma-Glutamyl-2-aminobutanoate 0.5507 0.5463 0.3907 1.1830 0.8541 0.4601 0.2372 1.0970 1.1875 0.2412 0.2372 0.2372 0.7547 0.2372 0.2372 1.0733 0.6418 1.1619 0.6883 0.9632 0.4117 0.2372 0.2372 0.4792 1.4439 0.3950 0.2947 0.2372 1.3158 1.9314 1.4294 0.2372 0.9986 1.3383 2.6909 0.5196 0.3881 0.8635 0.2372 3.3905 0.2652 1.4192 0.2372 0.5927 1.2294 0.6910 0.9179 1.4072 1.0352 1.3091 1.4147 0.7686 3.2859 2.3150 0.5925 0.8953 1.0635 0.2372 0.4289 2.2767 1.1672 1.3030 0.8560 0.7680 1.0088 0.3781 0.2372 2.7083 1.4467 0.4888 1 1.3342 1.5459 1.7957 1.6526 gamma-glutamylalanine gamma-Glutamylalanine 1.1614 1.2903 0.5020 0.8150 0.3871 0.6731 1.0498 1.3977 1.0986 0.8045 2.1152 0.7271 0.7508 1.0121 0.7240 1.2680 1.1439 0.7408 1.0992 1.0102 0.7331 0.1926 0.7345 0.4491 0.5252 0.9722 1.2665 1.0137 0.6732 0.8568 1.8377 0.3529 0.5661 0.2553 1.3498 0.7713 0.8276 1.0273 0.9325 1.3571 0.4918 1.1991 1.3151 0.9317 1.3996 1.1812 1.2555 1.5285 1.0438 1.4610 0.6937 1.1669 1.1911 1.2107 0.8358 1.6150 0.7979 1.0249 0.9677 0.8479 1.6930 0.5597 0.9535 1.0118 0.8027 1.4629 1 0.5862 0.5351 1.3376 0.7175 1.0725 1.0081 0.4690 1.3275 gamma-glutamyl-alpha-lysine gamma-Glutamyllysine 0.9770 0.7899 0.6286 1.1424 0.8483 0.9812 0.9539 1.0121 1.0610 1 1.0810 0.9034 0.8646 0.7436 0.5392 0.7726 0.9441 0.9224 0.8538 1.0967 0.5059 1.0877 0.8261 0.6637 0.5734 0.8225 1.1003 0.8939 1.1321 0.9365 1.1443 0.6094 1.1518 0.5660 0.8045 0.8494 0.7844 0.7430 0.9831 1.3001 0.8449 0.8754 0.7395 1.0474 1.1931 1.3902 1.2279 1.3557 1.3351 1.2452 1.2210 1.3186 1.6634 1.6310 1.3238 1.0577 1.3894 1.5885 0.8956 1.4368 0.9605 1.1543 1.5335 1.1238 0.8814 0.9971 0.8442 1.3130 1.1769 1.3477 0.9535 1.2416 1.5161 1.0006 1.5480 gamma-glutamyl-epsilon-lysine Epsilon-(gamma-Glutamyl)-lysine 0.9023 0.9254 0.6803 1.1401 0.8704 0.9268 0.8933 0.9221 0.9252 0.9667 1.0185 0.9941 1 0.8897 0.6038 0.7431 1.1302 1.0071 0.6887 1.1220 0.7201 0.8638 0.7784 0.6197 0.5709 0.7793 0.8434 0.7752 1.2909 1.1638 1.0783 0.6746 1.0853 0.6481 0.8033 0.9853 0.9294 0.8182 0.9018 1.1309 0.8765 1.0154 0.7115 1.1801 1.2298 1.4233 1.3758 0.9456 1.3042 1.6681 1.2168 1.2276 1.6163 1.5726 1.0674 1.0390 0.7651 1.4210 0.8396 1.1761 1.0195 1.0549 0.6563 1.0680 0.7502 1.0232 1.1130 1.2131 1.0007 1.5678 0.8955 1.2266 1.5097 1.1989 1.3044 gamma-glutamylglutamate gamma-Glutamylglutamic acid 0.6881 0.6338 0.5358 1 0.9138 1.1006 1.1296 0.5412 0.6080 0.8001 0.8376 0.9108 0.7875 0.9454 1.0818 1.1448 1.0830 0.6253 1.1405 0.5473 0.8755 0.7348 0.9487 0.4659 0.6952 0.6555 1.1189 0.7580 0.9449 0.7467 2.0082 0.6793 1.4079 0.5402 0.6936 0.8272 0.9800 0.7668 0.8437 0.7584 0.7196 1.0902 0.7108 0.7664 1.2477 0.8635 2.2447 1.2695 2.1439 0.7979 1.0320 0.8072 1.3084 1.4282 1.0165 2.5147 1.2333 1.3575 2.1285 1.8222 1.6380 1.4591 2.1516 2.1828 2.0137 1.1910 1.1496 2.1024 1.4070 2.1803 1.3692 1.5401 1.1600 0.8441 1.7091 gamma-glutamylglutamine gamma-Glutamylglutamine 1 1.2679 0.8548 1.0635 0.8320 0.7744 0.7083 1.3980 1.2151 0.9379 1.1937 0.7607 1.1144 0.9999 1.1950 1.2347 1.2445 0.8911 0.6843 1.2873 1.0131 0.4714 0.7409 0.6441 0.6568 0.6914 0.8169 0.6068 0.9594 0.8513 1.0916 0.8370 1.0270 0.5375 0.8066 1.0304 0.9525 0.8597 1.1637 1.0146 0.7170 0.8000 1.1162 0.8958 1.0872 1.0186 1.2076 1.0021 0.8607 1.6718 0.9354 1.4149 1.5554 1.4049 1.1090 0.9458 0.8864 1.2037 0.7150 1.0667 1.2860 1.0368 1.0914 0.8051 1.0744 1.3370 0.8415 0.7778 0.8768 1.2371 0.6798 0.9551 1.2386 1.0040 1.1452 gamma-glutamylglycine gamma-Glutamylglycine 0.6960 1.0486 1.1915 0.9367 1.1834 0.9795 0.8037 0.9990 0.8426 2.1834 1.7816 0.9421 0.8280 1 1.6412 1.2724 1.4565 0.7608 1.2382 0.8690 1.1037 1.1290 0.7433 0.6460 0.8632 0.5392 0.7789 0.9377 1.0114 0.8419 1.2294 0.9346 1.6458 0.3143 1.8322 1.0682 0.6050 0.6946 1.0807 0.7686 0.6471 1.5245 1.6093 1.3787 1.2052 1.4529 0.9329 1.3148 0.8430 1.6367 0.8709 1.8746 1.3039 1.1857 1.0026 0.7726 0.9214 1.1918 0.8728 1.0322 1.0314 0.7478 1.1922 0.9028 1.3611 1.8902 0.8987 0.9102 0.7528 1.4749 0.5501 0.9214 1.0557 0.9038 1.2134 gamma-glutamylhistidine gamma-Glutamylhistidine 1.1205 1.2579 0.9284 0.9343 0.7842 0.8565 0.8335 0.9905 1.4248 1.1101 1.2072 0.8430 0.9686 0.7383 0.7402 0.8758 0.9116 0.9283 0.8266 1.2222 0.9686 0.8378 0.9794 0.7163 0.6932 0.6399 0.7417 0.7317 1.2054 0.9434 0.9923 0.7374 0.8202 0.5413 0.8622 0.9347 0.9872 0.9893 1.1697 1.1172 1 0.7967 1.0740 1.0552 1.5107 1.2431 1.4604 1.2504 1.2224 1.5552 1.0966 1.2356 1.5966 1.3298 1.2704 0.9468 1.1493 1.2679 0.9047 1.0396 1.0047 1.0840 1.2625 1.1219 1.3161 1.3112 1.0893 0.9301 0.8898 1.3837 0.8613 1.1017 1.2288 1.1028 1.2618 gamma-glutamylisoleucine* gamma-Glutamylisoleucine 0.4842 0.7843 0.6344 0.7065 0.6531 1.2598 0.7656 0.6381 0.7262 0.7811 1 0.6876 1.0772 0.3045 0.6962 0.9972 0.7063 0.7970 0.7935 0.6624 0.5982 1.1561 0.4609 0.6129 1.0111 0.6941 0.9531 0.8149 0.7069 1.0423 1.2618 0.5460 1.0461 0.6795 1.0660 0.9453 0.6646 0.8345 1.2621 0.9258 0.9521 0.7322 0.6888 0.9327 1.1282 1.1567 1.5075 1.8514 1.0884 1.0896 1.3025 1.0006 1.4576 1.4572 1.5647 1.4975 0.8673 1.3688 1.5414 1.2669 0.9357 0.9929 1.3808 1.0773 1.5601 1.1260 1.7986 1.1415 1.1137 1.4880 1.3917 1.1301 1.0026 1.4407 1.5205 gamma-glutamylleucine gamma-Glutamylleucine 0.5078 0.8412 0.5586 0.8885 0.6804 1.1199 0.9709 0.9488 0.8479 0.8903 0.8715 0.7276 1.1665 0.6219 0.7100 1 0.6936 0.9625 0.6711 0.9331 0.6252 0.9609 0.6418 0.7819 0.8407 0.6444 0.8814 0.8875 0.8130 0.9166 1.2725 0.7180 1.0006 0.6632 0.7767 0.7890 0.6534 0.8493 1.0906 1.2414 0.7455 0.8995 0.6273 0.9700 1.4389 1.3040 1.4469 1.4783 1.2144 1.2257 1.2738 1.0717 1.7548 1.5296 1.5551 1.5347 1.2066 1.2291 1.3433 1.2627 1.0978 1.0826 1.3170 1.1795 1.1563 1.1295 1.6877 1.2026 1.2628 1.4828 1.4157 1.0605 1.0967 1.5607 1.8597 gamma-glutamylmethionine gamma-Glutamylmethionine 0.9049 1.0613 0.7251 1.1485 0.5995 0.6925 0.9795 1.1823 1.0207 1.1380 1.6599 0.8482 0.9073 0.6524 0.6507 1.1734 1.1184 0.7918 0.7184 1.1213 0.7117 0.9700 0.6897 0.6130 0.7088 1.0634 1.0771 0.7071 0.9455 0.9341 1.1618 0.6675 0.9072 0.3052 0.9654 0.7241 0.7461 0.9160 1.2389 0.7998 0.8575 0.8340 0.8381 0.8744 1.5425 1.3385 1.1215 1.4669 1.0573 1.5712 0.9142 1.2593 1.8051 1.4733 1.3016 1.2605 1.1207 1.1843 0.9095 1.5610 1.4106 1.0953 1.1726 0.9483 1.1507 1.3144 0.8997 1.0243 0.9013 1.3790 0.7425 1.0029 1.2284 1 1.4830 gamma-glutamylphenylalanine gamma-Glutamylphenylalanine 0.7262 0.9123 0.7189 0.7385 0.7850 0.9253 1.2560 0.8708 1.3151 0.9881 0.9987 0.8864 1.0321 0.7159 0.5879 0.9488 0.7108 0.8285 0.7913 1 0.9296 0.9841 1.0507 0.7946 1.0477 0.7700 0.7787 0.9653 0.9582 0.8839 1.2030 0.6985 1.1605 0.5256 0.7437 0.8166 0.7920 0.8626 1.3833 0.9602 0.7727 1.0795 0.9007 0.8660 1.4387 1.0584 1.6064 1.5678 1.8236 1.6833 1.3381 1.0964 1.4055 1.1414 1.1391 1.3242 1.0707 1.5026 1.6527 1.2718 0.8577 1.1643 1.6735 1.1938 1.2107 1.3127 1.4576 1.1557 0.9164 1.3591 0.8925 1.1207 1.2399 1.0778 1.3412 gamma-glutamylthreonine gamma-Glutamylthreonine 1.5398 0.9232 0.6561 1.4128 0.6113 0.9960 0.6841 0.8859 1.2405 1.0248 1.6499 1.2115 0.7819 0.7235 0.9034 1.0751 1.3070 0.7761 1 0.9110 0.5803 1.3695 0.7164 0.5097 0.6127 0.7323 1.5265 0.4938 0.9634 1.0185 0.9582 0.5925 2.0600 0.5321 1.2364 0.8291 0.9579 0.7588 2.1755 0.9897 0.9973 0.5957 0.7859 0.8667 1.4312 1.2735 1.3506 1.1335 1.1868 1.4316 1.0444 1.4041 1.4657 0.9906 1.4051 1.0619 0.8859 1.2850 1.4367 1.2559 0.8105 0.6667 1.1585 1.3906 1.1162 1.1835 1.2348 1.1566 0.7255 1.2306 0.7116 0.9700 1.0543 0.9019 1.2363 gamma-glutamyltryptophan gamma-Glutamyltryptophan 1.1054 0.8310 0.9071 0.9679 0.6192 0.8050 1 0.6520 1.4397 1.1551 0.9678 0.8199 1.3976 0.3629 1.0696 0.9948 0.9099 0.9960 0.7694 0.9975 1.1246 0.6244 0.8067 0.4743 0.6878 1.0558 0.6722 0.6483 1.0224 0.8036 1.4998 0.6165 0.9435 0.7364 1.1788 0.8509 1.0115 1.0040 1.3649 0.9813 0.7403 0.5542 1.1276 0.7006 1.3142 0.9926 1.3371 1.2195 1.4360 1.2999 1.1831 1.1218 1.5636 1.5912 1.2405 1.3558 0.9299 1.3898 1.3552 1.0930 1.4002 1.0180 1.3076 0.6423 1.0480 1.2645 1.1639 0.9399 0.7891 1.4620 0.9636 0.7909 0.9064 1.1095 1.4674 gamma-glutamyltyrosine gamma-Glutamyltyrosine 0.6228 0.6587 0.6404 0.8261 0.6127 0.8774 1.4580 0.5724 1.0486 0.9737 1.0471 0.9586 0.9129 0.4911 0.5299 1.2966 0.7951 1 0.8443 0.8393 1.0062 0.9580 0.9047 0.8021 0.5267 0.6387 0.7307 1.0170 0.6953 1.1118 1.1618 0.6561 0.7287 0.2748 0.7530 0.5674 0.4469 0.6469 1.2243 0.7559 0.7070 0.8668 0.9353 0.9127 1.2114 0.7971 1.4918 1.7969 1.8517 1.2696 1.3609 1.1984 1.4572 1.1788 1.2974 1.4908 1.2212 1.5278 1.7478 1.7343 1.2590 1.5368 1.2889 1.3204 1.0236 1.2698 1.3165 1.1606 0.9481 1.7990 1.0976 1.1252 1.4491 0.9377 1.2839 gamma-glutamylvaline gamma-Glutamylvaline 0.4644 0.4031 0.6430 0.6922 0.8778 1.5039 1 0.2996 0.9819 0.6122 0.8074 0.5324 0.8737 0.4275 0.5694 0.7853 0.3819 1.1697 0.8867 0.8989 0.5139 1.4778 0.6410 0.7963 1.0852 0.7433 1.2932 0.5972 0.7245 1.2811 1.0159 0.7835 1.1045 0.6503 0.9883 0.7507 0.6269 0.5193 1.2048 1.1971 0.9709 0.5446 0.4602 0.7002 1.4362 1.4069 1.7409 1.3893 1.2426 1.1062 1.3035 1.1279 2.0077 1.8296 1.5506 1.7486 0.8269 1.4506 1.6406 1.4911 0.8348 1.2761 1.3668 1.3315 0.8033 1.0562 1.9601 1.5023 1.2462 0.9885 1.7618 1.1418 1.0323 1.8139 1.7492 gamma-tocopherol/beta-tocopherol beta-tocopherol 0.8187 0.7776 1.4233 0.8425 0.8898 1.3617 0.9024 1.0645 0.4357 0.4801 1.1476 1.2177 1.1028 0.8459 1.0300 1.0064 0.9240 0.4717 1.1358 0.5879 0.6394 0.8134 0.5439 0.4355 1.3825 0.4797 1.1366 1.4899 0.5083 1.1033 2.2811 1.5389 1.1287 0.5165 1.2945 0.9999 0.4016 1.2982 0.8077 0.5237 1 1.3322 0.4644 1.1197 0.9628 0.7337 1.0770 0.9909 1.4603 0.7420 1.6782 1.3742 1.2978 1.2083 1.8098 1.6172 0.9673 1.1500 1.4946 1.2628 1.1567 1.1860 0.5332 0.9776 1.0274 0.9755 0.7081 0.6470 0.3972 1.8439 1.8443 1.0270 0.6900 0.6750 0.8012 gentisate Gentisic acid 0.1749 0.8973 1.7349 0.5065 1.3440 1.0972 0.5601 2.4483 0.5408 2.0485 2.4628 0.4445 0.9253 2.9341 0.7084 1.3373 0.9480 1.6344 0.4025 2.1723 3.7482 1.4151 1.7357 0.8957 0.5734 0.5468 0.3542 2.2046 0.4039 1.2424 0.7794 0.6751 0.3515 0.8287 1.4106 4.2077 2.1431 0.8610 0.8485 0.9141 0.4797 2.0924 1.7786 2.1049 1.0919 1.2236 3.4716 0.9943 0.4938 1.7288 0.5922 1.3550 3.6995 0.9916 1.6477 1.5843 0.3650 1.3281 1 0.1944 0.5678 1.0505 0.8095 1.0849 16.4401 2.5438 3.3002 0.8490 0.6354 2.3101 0.5297 1.9175 0.8426 0.4204 0.8026 gluconate Gluconic acid 0.5581 1.1615 1.1270 0.6046 1.0734 1.6284 1.0991 0.8442 1.3710 1.3709 1.2490 0.9477 1.0780 0.9268 1.0135 0.7291 0.8629 1.3899 0.9503 1.4633 1.2412 1.0616 1.3364 1.3582 0.8706 0.6069 0.4812 1.2869 1.0295 1.2914 0.8124 0.8639 1.1232 0.9508 0.6417 1.0026 0.9949 0.8659 0.9067 0.8958 1.4453 1.1940 0.9090 1 0.6335 1.2052 1.0121 1.1168 0.9791 1.0527 0.9533 1.1131 0.7485 0.9944 1.2325 0.8805 1.1078 0.6408 0.6487 2.5917 0.7819 0.9170 0.8175 1.0513 0.9737 1.5386 0.8992 0.6307 1.3986 0.8147 1.1977 1.1251 0.9721 0.6493 1.0196 glucose Glucose 0.9281 1.0537 0.9591 0.9814 1.0601 1.1022 1.0495 1 0.9388 1.0747 0.9980 1.0080 0.9974 0.9166 0.9030 0.9318 1.0185 1.0788 0.9931 0.9799 0.9233 0.9116 1.1153 1.0444 0.9872 0.9273 0.9680 0.9938 0.8977 0.8425 0.9490 0.8401 0.9227 0.8067 0.9357 0.9655 1.0078 0.9467 0.9274 1.0011 0.9591 0.9286 0.9305 1.0072 0.9839 1.0619 1.0298 1.0574 1.0629 0.9679 1.1468 1.0507 0.8019 1.0002 1.0126 1.0816 1.0147 0.8786 0.9421 1.2374 1.0346 1.0217 1.0189 1.1839 1.0999 1.0727 0.9538 1.0641 1.0085 1.0505 1.4579 1.0014 1.0627 0.9632 1.0081 glucuronate Glucuronic acid 1.1058 0.0933 1.7204 0.8272 0.9096 0.1062 0.2850 0.0584 1.7856 2.5421 1.9799 0.8076 1.2264 0.1279 1.0543 0.7474 0.9433 0.4477 0.5364 0.1172 1.6073 1.0601 0.0941 0.0887 0.9012 0.8602 1 0.1184 0.1191 1.1421 1.1249 0.0592 1.1542 0.2054 1.3480 1.0021 1.6425 0.4799 1.1868 0.0746 0.9653 0.0575 0.0879 1.4876 1.2151 1.3914 2.1397 1.8052 0.5360 1.3770 1.2537 0.7963 1.3691 1.8573 1.0203 1.6102 0.0829 1.2247 1.6221 0.3759 0.0933 0.2015 1.0833 0.3461 3.8715 1.7765 1.2871 1.2251 0.0704 1.3520 0.1553 1.2763 0.6936 1.0476 0.4125 glutamate Glutamic acid 0.4376 0.4458 0.5376 1.1633 1.0414 1.2927 1.3955 0.6766 0.5644 0.7349 0.5407 1.1487 0.9065 0.6570 0.7719 1 0.9898 0.9878 1.1480 0.6683 0.7259 1.4474 1.2914 1.2895 1.0308 0.4888 0.6561 1.1253 0.5200 0.7279 2.2149 0.6092 0.6878 0.8968 0.5613 0.6650 1.1248 0.9311 0.4201 0.5482 1.2163 0.6365 0.5437 0.9349 1.0701 0.6747 1.6842 1.4235 1.9556 0.6186 1.0301 0.6440 0.3363 1.0366 1.0073 1.8001 1.1778 0.8325 1.5930 2.1290 1.5664 1.6748 0.7876 2.0988 1.9549 1.4033 0.7926 1.4768 1.1355 2.2848 1.6842 1.4852 1.5885 0.7838 1.4308 glutamate_ gamma-methyl ester Glutamic acid, gamma-methyl ester 0.9635 1.0759 1.0553 1.1182 0.7483 1.0345 0.9096 1.1139 1.0333 0.7267 1.0267 1 1.1714 0.9531 1.2750 1.3154 1.3445 0.9592 1.1435 0.9533 0.9283 1.4136 1.3590 0.6164 1.0554 0.9427 0.9238 0.7589 0.9138 0.9672 1.4552 1.2678 0.8204 0.6499 0.8816 0.8672 1.0968 0.7922 1.2845 0.7656 0.7412 0.8832 0.8964 0.8396 1.1033 0.9734 1.1876 0.9358 1.0149 1.0292 0.7514 1.0672 0.9713 0.9450 1.2303 0.9092 0.8200 1.2427 1.4062 1.1578 1.2431 1.0990 1.0776 0.9209 0.9661 1.3093 1.0573 1.0006 0.9678 1.0841 0.9590 0.9112 1.3924 0.8915 1.0153 glutamine Glutamine 0.8915 1.0507 0.8647 1.1128 0.9665 0.9983 0.8034 1.1836 1.0167 1.1026 1.0239 0.9672 1.1465 1.0966 0.9447 1.0779 1.0579 0.9505 0.8689 1.0574 0.9416 0.9584 0.9210 0.8418 0.7447 0.7215 0.9349 0.9261 1.0457 1.0452 0.9909 0.9792 1.0301 0.7225 1 0.9605 0.8532 0.7584 1.1672 0.9990 0.8724 1.0945 1.1131 0.9940 0.9972 1.0851 1.0034 1.0608 1.0269 1.2438 0.9177 1.2466 1.1595 1.0774 1.2808 0.9234 1.0783 1.0810 0.8948 0.9578 1.0565 1.0021 1.1102 0.9523 1.2075 1.1480 0.9104 0.9039 1.1206 1.1574 0.8484 0.9630 1.1704 0.9516 1.0910 glutarate (pentanedioate) Glutaric acid 0.7261 0.8310 0.5198 3.6394 0.9808 0.6115 0.6626 1.1981 0.8998 0.5832 1.2264 1.0913 2.6171 0.8651 1.0612 0.8972 1.0308 1.6438 1.2476 0.4189 0.6048 0.7338 1.8136 0.9728 2.3610 0.4874 1.7271 0.4597 0.9665 1.3509 0.6825 1.0197 1.0374 0.4797 2.2611 0.5711 0.4354 0.5944 1.1568 0.9127 0.6851 0.5471 1.2099 0.4829 0.9611 0.7132 0.4139 1.4734 0.4642 0.6598 1.0459 1.4630 0.4171 1.3161 4.5100 0.6031 0.7449 0.8645 1 1.1280 1.7023 2.0884 1.4512 1.8797 1.2694 1.4719 1.0247 3.8977 1.5204 1.7437 1.3496 1.0826 0.6612 0.9054 1.2895 glutarylcarnitine (C5-DC) CAR DC5:0 0.9390 1.1607 0.5263 0.6494 0.6052 1.0531 0.9598 0.9639 1.8924 0.9683 1.3258 0.5064 1.4313 0.6754 0.5177 0.6414 1.1911 1.1297 0.8979 1.2355 0.5391 0.7062 0.7086 0.6634 0.6242 0.9846 1.1821 0.7266 1.3652 1.3490 0.9161 0.8533 1.4820 1.0629 1.0191 0.7976 0.9054 0.9345 1.2984 1.1434 0.9678 0.7778 0.7860 0.8688 1.0816 1.3227 1.4813 1.1941 0.7910 1.5602 0.8414 1.3895 1.3980 1.4046 0.7672 0.9070 0.6927 1.1688 1 1.1114 0.7407 1.5932 1.3002 1.1099 1.4074 0.7547 1.7513 1.3470 0.7891 1.1070 0.6653 1.2321 1.1701 2.0439 1.2818 glycerate Glyceric acid 0.7960 1.2600 1.2329 0.7248 0.8542 1.0192 0.9719 1.2829 1.2864 1.1445 0.8177 0.5614 1.3324 1.0853 0.7138 0.6916 0.7786 1.2494 1.0113 1.1601 1.3801 0.9933 1.2386 0.9064 0.7416 1.0611 0.6423 0.9106 0.9113 0.9403 0.8736 0.8685 1.2035 1.2464 1.0122 1.2003 1.2903 0.8356 0.7635 1.4992 1.5144 1.2892 1.3988 0.9581 0.4845 1.2664 0.9552 0.9973 1.0213 1 1.2094 1.0279 1.1511 1.0966 0.5287 0.7169 0.9662 0.6593 0.6591 0.6104 0.7028 0.9529 1.1012 1.0237 1.0992 1.5744 1.3088 0.9153 1.3461 0.4804 0.6049 0.7378 0.7384 1.1065 1.1428 glycerol Glycerol 1.6805 1.2697 1.2747 0.9656 1.1215 1.1053 1.1806 1.3124 1.2300 1.5271 1.6009 1.5017 1.3239 1.0954 1.1294 1.6925 1.7468 1.7206 0.8835 1.3394 1.3678 0.9804 1.3275 1.4250 1.3983 1.2949 1.0005 0.8579 0.9875 1.9204 1.5632 0.8183 0.9847 0.9915 3.6217 0.6252 0.6289 1.1199 1.2323 1.0989 0.9722 1.3231 2.7766 0.8812 0.4438 0.5894 0.5490 0.3588 0.4989 1.1169 0.9224 0.8540 0.9332 1.1667 1.4863 0.8984 1 1.2990 0.9194 0.6720 0.6727 0.4606 0.6621 0.4192 0.5257 0.6130 0.3575 0.4990 0.4418 0.5156 0.7781 0.6133 0.5483 0.7165 1.1246 glycerol 3-phosphate sn-Glycero-3-phosphate 1.2367 1.0459 1.3024 1.3133 0.6868 0.8929 0.6452 0.4339 1.1739 1.1502 0.6355 0.5028 0.8343 0.7138 0.8767 1.3512 0.9503 0.9518 1.1002 0.9731 0.3090 0.6895 0.6771 0.3322 0.6249 2.1678 1.1106 1.7972 1.9409 1.2989 0.8668 0.6805 0.8819 0.9483 0.7107 1.7804 1.8991 1.3954 1.3575 0.9019 0.4898 0.7982 0.4439 1.4468 1.0633 1.6584 0.8866 0.8659 0.6307 1.0247 1 1.0910 1.9621 1.5899 1.5386 0.9730 1.0474 1.1145 2.1163 0.9451 1.2872 0.7341 1.3038 0.5567 0.8481 0.8559 1.4230 1.1393 1.2159 1.8059 1.0768 1.3878 0.7285 0.9058 1.0943 glycerophosphoethanolamine sn-Glycero-3-phosphoethanolamine 0.6183 0.5841 0.7365 1.0528 1.1425 1.2134 0.7287 1.1106 0.9957 0.8820 1.0211 1.0061 0.9706 0.9415 1.4156 1.3948 0.7648 1.2127 0.7344 1.0442 1.1383 1.2945 0.8186 1.1179 1.2474 0.8513 1.2378 0.9910 0.7554 0.8142 1.1631 0.8089 1.0232 0.7469 0.8629 1.0998 0.8674 1.0826 0.8132 0.5958 1.5469 0.8255 1 1.0242 0.9639 1.1378 1.2091 1.0324 0.8940 0.8589 1.4253 1.1475 0.7432 0.9159 1.0213 1.2993 0.8970 0.7801 0.8947 1.2065 0.9593 0.9942 1.2117 1.1845 1.4700 1.1800 0.7495 0.9074 1.7299 1.2613 0.9906 1.0649 1.2766 0.9754 0.8618 glycerophosphoglycerol sn-Glycero-3-phosphoglycerol 0.3461 1.5576 0.6351 0.3461 0.3461 0.3461 0.3461 0.3461 0.6546 2.5897 0.3461 0.5954 0.3461 0.6236 0.3461 0.4222 0.3461 1.8185 0.6021 1.6014 42.8181 1.4434 0.3461 0.3461 0.3461 0.3461 0.5752 1.0174 0.3461 0.3461 1.0328 0.4834 0.3461 0.3461 0.3461 1.6606 2.8685 38.0625 0.8222 0.7699 0.9298 1.3042 1.0365 0.3461 0.3461 0.3461 1.8047 0.8648 0.4163 0.3461 0.8233 0.8086 0.3858 0.3461 0.5761 0.7305 0.3461 6.0975 0.3461 0.3461 1.7150 1.3981 0.7732 1.0926 0.3461 1.9029 1.5483 0.3461 2.2723 0.7919 0.6795 0.5557 1 1.1354 1.0991 glycerophosphoinositol* sn-Glycero-3-phosphoinositol 0.7041 0.6601 0.8331 0.5089 0.5102 2.2024 1.4214 0.8154 1.6238 2.1239 1.2721 1.4061 3.4876 0.9358 1.9637 1.0756 1.0530 1 0.2848 2.9266 2.3683 1.5595 2.1250 2.7813 0.9398 0.6516 1.3408 1.0557 0.2008 1.0070 0.6250 1.6787 0.7085 1.8619 0.9167 0.5596 1.2785 1.4752 1.6456 0.5882 1.2586 0.6182 4.4742 0.3945 0.5036 1.9169 1.6947 0.8481 1.6009 1.3003 0.5321 0.8850 0.8870 2.6575 2.6652 0.8711 1.2862 0.1264 0.3349 1.2539 1.3647 0.4879 0.3739 1.6604 0.8928 0.5468 1.2845 0.9229 0.9687 0.1203 1.1526 0.5143 0.5065 0.3338 0.7376 glycerophosphorylcholine (GPC) sn-Glycero-3-phosphocholine 0.4252 0.5674 0.7439 0.9259 0.9976 1.2117 0.6500 1.4837 0.8743 0.9730 0.8058 0.7759 1.0309 0.9426 1.1545 1.2379 0.8464 1.0488 0.6435 0.8406 1.1717 1.0065 1.1645 1.1238 1.1144 1.0889 1.0035 1.0931 0.6056 0.8074 1.0161 0.7512 1.4397 0.6522 1 0.9322 0.7281 0.7083 0.8217 0.6048 1.4426 0.8330 1.2017 0.9689 1.0601 1.3359 1.0435 0.8951 0.7731 1.5069 1.7788 1.3824 1.0696 1.2235 1.0527 1.1314 0.9469 0.8096 0.6741 1.0590 1.2828 0.7512 1.2785 1.4302 1.8172 1.2428 0.9978 0.8936 3.0011 0.9975 0.9182 1.0906 1.0052 0.8160 0.8751 glycine Glycine 0.8252 0.9493 1.3616 1.0378 1.3705 0.9076 0.8296 1.0580 0.7678 1.9244 1.4902 1.0785 0.9013 1.1400 1.5912 1.2376 1.3425 0.8518 1.2499 0.9824 1.1245 1.2216 0.8714 0.8302 0.9091 0.7251 0.9572 1.1490 1.0219 1.0124 1.1789 0.9742 1.4285 0.4770 1.6639 1.0861 0.7278 0.6812 1.0160 0.8629 0.8247 1.5084 1.4060 1.4632 1.0773 1.2313 0.9174 1.1537 0.8049 1.3435 0.8637 1.5558 1 0.9572 0.9623 0.7788 0.9114 1.0233 0.7053 0.9099 1.0483 0.7646 0.9463 0.8523 1.2058 1.6022 0.9127 0.8237 0.8317 1.2735 0.7374 0.8573 1.0275 0.8784 1.0289 glycochenodeoxycholate Glycochenodeoxycholic acid 0.3691 0.9384 1.2609 1.5602 0.9946 1.9766 0.6525 2.0656 0.6595 1.0816 2.2340 1.0168 0.6051 0.5863 2.2057 1 1.2915 1.1046 2.5719 1.1631 2.0220 4.5670 0.1031 1.5649 1.5794 1.4104 0.5236 1.3427 0.9195 1.6826 0.2272 0.2508 0.9520 1.4512 2.7186 1.8537 0.4630 1.1941 1.6731 0.3800 0.9142 0.7158 2.8764 4.8268 1.8620 0.6688 0.7395 1.4852 0.7266 0.7159 0.5856 0.4242 1.3824 0.4411 1.2905 0.7250 0.7050 0.9922 0.9657 3.7763 0.9561 0.5644 1.9815 0.1037 2.8670 5.4149 0.5883 4.4843 4.5768 1.5308 0.6948 0.7470 0.4334 0.5874 0.6903 glycochenodeoxycholate glucuronide (1) Glycochenodeoxycholic acid 3-glucuronide 11.1034 1.3065 2.7784 0.4302 0.2481 0.7788 0.8724 1.4889 0.4855 1.3992 0.6682 0.1954 0.7118 2.0056 0.6091 0.9288 0.9204 0.4202 0.9570 2.1441 1.2493 2.2607 0.3966 1.1982 0.8526 0.4717 1 0.5513 1.4602 1.1572 0.5431 0.8232 0.7964 3.4197 0.7341 1.0159 0.9349 1.7656 0.8754 0.7893 2.2522 0.4467 2.1483 1.0996 0.6381 0.8397 1.0633 1.5649 1.6129 0.2398 0.7227 0.9054 1.3610 1.0966 1.0506 0.4668 0.1892 0.9390 3.1821 3.0471 1.7441 2.4374 11.8012 0.5529 9.1358 3.4673 0.5345 1.8074 3.9040 1.7881 0.4872 1.7360 3.2589 0.8471 2.2940 glycochenodeoxycholate sulfate 0.7431 1.4306 4.8174 0.9802 0.4668 1.4554 0.3247 1.3802 0.6328 0.6151 0.5803 0.9473 1.1559 1.4872 1.2625 0.9117 0.6657 0.9557 1.5749 3.6865 1.0903 2.0056 0.2739 0.9166 1.8786 0.6365 0.2106 0.2788 0.0628 1.3756 0.0628 0.8569 1.7938 2.0888 3.6849 3.1862 0.4898 1.2125 2.2811 0.9103 0.6540 0.6356 1.1188 5.4434 0.9465 0.1606 0.6951 1.6282 0.9288 0.7411 0.2958 0.4472 0.8345 1.5925 0.7287 0.3602 1.0198 1.4472 3.9827 2.1785 1.1256 1.9019 1.4697 0.2422 1.7360 3.5307 1.0732 3.8556 4.8173 1.5536 0.9430 0.8988 0.9767 1.1505 0.4947 glycocholate Glycocholic acid 0.5110 1.8567 2.0462 0.8171 0.7471 1.9417 1.3592 0.9922 0.7777 1.1691 2.8344 1.1677 0.4706 0.4043 1.1925 0.7145 0.8506 1.2042 3.4295 0.7818 1.1577 3.1809 0.0966 0.4747 1.9092 1.1224 1.1320 0.4772 1.1062 0.9281 0.2820 0.3734 0.7102 0.5933 1.0822 0.9857 0.8672 2.2294 1.1960 0.3540 0.8544 0.9781 4.7384 6.4073 1.0265 0.2790 0.4865 1.8767 0.9617 0.6407 0.2135 0.4961 1.8252 0.3605 1.2598 1.2609 0.6586 0.9374 1.4822 5.8832 1.3797 0.7970 1 0.2391 5.1664 4.8352 1.6148 4.9884 4.0274 1.1554 0.7146 1.2660 0.2470 0.7267 1.1091 glycocholenate sulfate* Glycocholenate sulfate 1.2167 1.3634 1.0754 1.2939 0.5224 0.8262 1.1348 1.1006 0.6014 0.9442 0.6588 1.0018 0.7789 0.9093 0.6580 1.5016 0.6907 0.3150 0.8421 0.8920 0.8879 1.0003 1.2625 1.5113 1.4410 0.5080 0.9823 0.4031 0.7562 1.2105 1.2956 1.0291 1.2060 0.6446 0.9133 0.7486 0.6215 0.6875 1.4461 0.3486 0.5461 0.8276 1.3552 1.2446 0.9362 1.2822 1.8050 1.0142 1.1978 0.9176 0.7603 1.2559 0.6391 0.8701 1 0.6326 0.7450 1.0682 1.5963 1.5410 1.1403 2.3882 1.5915 1.5794 1.1304 0.8031 0.5680 0.8764 1.0095 1.4193 0.6497 1.0670 1.9929 0.8905 1.4813 glycodeoxycholate Glycodeoxycholic acid 0.7782 1.3877 2.2131 0.9970 0.4152 2.6485 1.5795 1.2395 0.2392 5.7480 5.4540 0.7039 0.4807 0.4913 2.3452 1.0030 0.9562 2.4364 4.3849 0.9118 0.6096 3.3453 0.2023 1.6726 0.7689 0.1564 0.7953 1.2500 1.6110 1.7230 0.7470 0.3498 0.3936 2.3305 0.7524 0.8926 0.5435 0.7406 0.3448 0.2175 1.1853 1.1084 2.6164 1.5748 0.1564 0.9721 0.9966 1.9317 1.0504 0.2428 0.7168 1.0771 2.2290 0.4286 1.0194 0.7831 0.1564 0.1564 0.5326 8.3261 1.1477 0.3348 1.3809 0.1564 5.5269 3.9075 1.1432 2.8228 5.5337 1.4332 0.1564 0.5680 0.7407 0.8577 0.8439 glycodeoxycholate sulfate Glycodeoxycholate sulfate 2.6491 2.1790 4.4385 0.5924 0.2331 1.2938 0.5783 0.7103 0.2229 1.5669 0.9113 0.5409 0.8315 1.7338 1.2942 0.7733 0.7263 1.7066 1.9866 4.4794 0.4773 1.8272 0.5724 1.0058 1.3213 0.2229 0.3551 0.3987 0.9724 1.1093 0.2884 0.9829 0.6314 4.0439 0.7190 1.9958 0.5445 0.7793 0.4569 0.7389 1.0004 0.9996 1.4262 1.2388 0.2229 0.4170 0.6417 1.4487 0.4171 0.2440 0.4751 1.2216 1.2995 1.4193 0.4523 0.3988 0.2229 0.2229 1.3983 2.3892 1.0831 0.9626 2.9305 0.3203 3.7931 1.9052 2.1492 1.2011 3.3798 1.2838 0.2229 0.7080 1.6218 1.3392 0.4281 glycohyocholate Glycohyocholic acid 0.2565 0.6987 1.4401 2.0176 0.8806 0.6998 0.2565 0.3784 1.2858 2.0934 2.7845 0.8017 0.5399 0.8098 2.4374 2.2704 1.8568 0.7574 4.9957 1.5052 1.0924 4.9903 0.2565 1 5.3936 2.2100 0.2565 0.2565 0.3667 1.8428 0.2565 0.4457 0.7967 0.8831 1.8975 4.7016 0.6706 0.8197 1.7000 0.7922 0.8142 0.7721 0.9922 5.4040 0.9243 0.2565 0.3421 1.1826 0.4470 0.4614 0.2565 0.6262 1.3040 0.4274 0.7417 0.2810 0.4696 1.7404 1.1165 0.6054 0.2565 1.9110 1.9420 0.2565 1.1777 5.1647 1.9685 4.4482 3.7908 1.2139 0.3564 0.9786 0.3093 1.3279 0.2565 glycolithocholate Glycolithocholic acid 0.1953 1.3387 2.1280 1.0503 1.2697 0.9049 0.4661 1.4482 0.2303 0.9571 2.2849 0.5360 0.9846 0.5959 2.2234 0.8858 1.9330 0.8524 0.1953 0.3748 1.4653 1.7818 0.1953 2.6596 0.1953 0.1953 0.5151 1.1459 1.0344 0.4568 1.1530 0.3142 0.1953 0.6533 0.1953 1.7200 0.3203 0.1953 0.2597 0.1953 0.5561 0.9148 0.7395 4.1075 0.1953 0.9814 1.2093 0.9946 1.0054 0.6317 2.4221 1.5363 2.5189 0.1953 0.6418 0.6466 0.1953 0.1953 0.1953 7.8314 0.1953 0.1953 0.9841 0.1953 4.0059 1.5627 0.6418 2.8027 1.6355 2.7593 0.1953 0.1953 2.6540 0.1953 0.5014 glycolithocholate sulfate* Sulfoglycolithocholic acid 0.5237 3.0017 3.9742 0.5878 0.5020 1.1286 0.8170 1.6187 0.8279 1.5577 1.9241 0.9243 0.9394 2.5245 0.7125 0.5955 1.1073 0.8353 1.0296 2.5492 1.4325 1.3514 1.1641 1.7803 0.1797 0.0717 0.2472 0.6837 1.3089 0.3793 0.5691 1 0.8343 1.9487 0.2673 2.6571 0.5610 1.4565 0.4227 0.9946 1.2131 0.9715 1.4210 4.2734 0.0340 0.6471 1.4158 1.3410 0.9853 0.4777 1.0621 1.4293 2.5786 1.0789 0.4459 0.6956 0.0222 0.0864 0.9711 2.8049 1.3741 0.5703 1.3360 0.4253 3.5838 1.3247 1.2001 3.1694 4.3250 1.5233 0.0163 0.4229 2.1796 0.7453 0.9832 glycosyl ceramide (d16:1/24:1_ d18:1/22:1)* HexCer 40:2;O2 1.4306 1.1060 1.4244 1.0702 1.5569 0.5150 1.2675 0.9164 1.7062 0.5707 1.1816 1.1937 0.7678 0.8722 0.6048 1.0316 0.7223 1.2155 0.6525 1.3577 1.3039 0.8721 0.9799 0.9140 0.4462 2.0422 0.9878 0.5348 0.5608 1.6540 1.6990 0.7877 1.7432 0.6647 3.4162 0.9194 1.6312 1.3238 1.8740 1.5455 1.1326 1 1.2020 0.6509 0.8864 1.3124 1.6038 0.8771 1.4321 0.9345 1.0281 0.9957 1.0850 0.5230 0.8064 2.4956 0.5725 2.0071 0.9107 1.1476 0.3718 0.3273 0.7803 0.6899 0.8745 0.9709 0.4212 1.8251 1.0204 0.6790 1.0766 0.8372 2.6279 1.6928 0.6201 glycosyl ceramide (d18:1/20:0_ d16:1/22:0)* HexCer 38:1;O2 1.1409 0.9446 1.2047 1.2146 1.2165 0.7234 0.8537 1.1301 1.9269 0.8464 0.8435 1.0142 0.6176 0.9922 0.7675 1.2542 0.8170 1.6051 0.9295 0.9900 1.3528 1.1715 0.6889 0.8535 0.4168 1.2945 0.9620 0.7450 0.8556 1.2051 1.0176 1.0014 1.4353 0.7619 1.0933 1.0752 1.1092 1.1159 0.9870 1.2594 1.0683 1.0162 0.7722 1 1.0462 1.7955 1.1949 0.7103 1.2132 0.9223 1.4149 0.6597 1.1541 0.7272 0.7686 1.4118 0.8105 1.5633 1.1117 1.2380 0.4245 0.4098 0.9115 0.8756 0.9007 0.8982 0.7435 1.0092 1.0446 1.0153 0.8975 0.8766 1.2055 0.8350 0.9472 glycosyl ceramide (d18:1/23:1_ d17:1/24:1)* HexCer 41:2;O2 0.7518 0.2298 1.1690 1.5704 1.7698 0.7671 0.2852 1.2943 1.6340 0.7520 1.1656 0.9459 0.8255 1.4148 0.9006 1.0722 1.0627 1.8185 0.8704 1.0965 1.4884 1.4936 0.6610 1.1884 0.2666 0.8859 1.2621 0.4990 1.0022 1.1542 0.8396 1.1053 1.3241 0.8070 1.0744 1.0752 0.8525 0.8185 0.7537 1.2918 1.4843 0.8454 0.6657 1.2097 1.0289 2.0585 0.6566 0.1918 1.0429 0.6992 1.0284 0.7568 1.3879 0.9510 0.8716 0.9047 0.8504 1.8442 0.6645 1.2138 0.1322 0.5367 1.2128 0.5215 0.9968 1 0.2717 0.5720 1.2542 1.3615 0.9844 1.1080 2.2269 1.3220 0.5928 glycosyl ceramide (d18:2/24:1_ d18:1/24:2)* HexCer 42:3;O2 1.3084 1.0667 0.7778 1.2007 1.3543 0.6875 1.0768 1.0794 1.3331 0.8668 1.2323 1.2539 0.9999 0.8665 0.9748 1.3263 1.5804 1.0329 1.0502 1.1927 1.1025 1.0636 0.7818 1.3247 0.6261 1.9695 1.2021 0.7088 0.7276 1.3904 0.9365 1.4090 1.6426 0.9054 1.6707 0.8844 0.6962 0.9156 1.3382 1.2366 1.2992 1.0319 1.0125 0.9451 1.1677 1.3162 0.8263 0.6786 1.0394 0.6670 0.8345 0.9630 1.0191 0.7647 1 0.8783 0.6572 1.4214 0.9617 1.2702 0.6315 0.4915 0.8786 0.6721 0.9331 0.9009 0.3400 1.0504 0.7782 0.9651 0.8274 0.9290 1.9691 1.2848 0.4197 glycosyl-N-behenoyl-sphingadienine (d18:2/22:0)* HexCer 18:2;O2/22:0 1.0227 0.7951 0.8348 1.2908 1.1720 0.6886 0.7805 1.2660 1.3641 1.2105 0.9007 1.1510 0.7994 1.1039 1 1.6575 1.1864 1.1644 1.1718 0.9729 1.3689 1.1782 0.9004 0.9930 0.5584 1.2308 1.1120 0.7082 0.7703 1.0387 0.8841 1.1202 1.6067 0.8277 0.8973 1.3065 0.7642 0.9818 0.8596 1.0950 1.1040 1.1602 0.7604 1.0054 1.0683 1.6265 0.7991 0.6050 1.0730 0.9124 1.1956 0.7373 1.0570 0.6713 1.0139 0.9688 1.1630 1.5059 1.2458 1.2004 0.5212 0.5493 0.9191 0.8482 0.9978 0.8928 0.6252 0.7815 0.9098 1.1528 0.8369 0.9654 1.2170 1.0399 0.7918 glycosyl-N-nervonoyl-sphingosine (d18:1/24:1)* HexCer 18:1;O2/24:1 1.0353 0.9922 0.9288 0.9826 1.3583 0.6912 0.8537 0.9591 1.3826 0.1503 1.0026 1.0935 1.0581 0.7496 0.8607 1.0016 1.3633 1.3948 0.7589 1.3687 1.4742 1.0554 0.9288 1.4552 0.6330 1.7917 1.1656 0.7516 0.8703 1.3425 0.8035 1.4511 1.3633 0.8617 1.3481 1.1600 0.6899 0.7558 1.1907 1.0700 1.4799 0.9232 1.0611 1.0571 1.1244 1.7450 0.9778 0.9436 0.9496 0.8805 1.1056 0.9984 1.3798 0.8390 0.9611 0.7822 0.7319 1.8602 0.9119 1.2793 0.5428 0.5680 0.9142 0.7347 1.3369 0.9302 0.1503 1.1311 1.0512 0.9409 0.7466 1.1494 2.0505 1.5651 0.6653 glycosyl-N-palmitoyl-sphingosine (d18:1/16:0) HexCer 18:1;O2/16:0 0.9485 1.0406 0.7678 1.0600 1.1613 0.7875 0.9262 0.8727 1.5376 0.9583 1.1801 1.0764 0.8199 0.8232 0.9063 1.0552 0.9896 1.0770 1.0460 1 0.9114 0.9235 1.2802 1.3594 0.7623 1.4160 1.1011 0.9932 0.8058 1.1676 1.1595 1.0927 1.3710 0.7353 1.1553 1.0501 0.7663 0.9005 0.9048 1.0272 1.4296 1.0102 0.9797 1.0169 1.0909 1.0627 1.0199 0.9318 1.0764 0.7827 1.1992 1.0366 1.0505 0.8515 1.3272 1.0050 0.7632 1.3545 1.1658 1.1065 0.7073 0.5166 0.9606 0.8824 1.3334 0.7888 0.4928 0.9344 0.8337 0.9902 0.9726 0.8396 1.0930 0.9350 0.8533 glycosyl-N-stearoyl-sphingosine (d18:1/18:0) HexCer 18:1;O2/18:0 1.0932 1.1497 1.4009 1.2157 1.2519 0.8794 0.8073 0.9390 2.1477 0.8966 1.1411 0.8520 0.6479 0.8904 1.1542 1.2264 0.8438 1.7597 0.8970 1.2243 1.1932 1.5337 0.7509 1.1130 0.5708 1.6093 0.9215 0.7504 0.9669 1.6201 1.2256 1.1552 1.5871 0.8278 1.3467 1.0700 1.0325 0.9798 1.1237 1.1081 1.5910 1 1.2292 0.9234 0.9834 1.8998 0.9707 0.6929 0.9888 0.8811 1.1962 0.7635 1.0898 0.8605 1.1235 1.3855 0.8027 1.8985 0.8971 1.8555 0.4304 0.3801 0.7662 0.8763 0.8060 0.8857 0.3017 0.8037 1.0751 0.8885 1.1486 1.0701 1.3927 0.8055 0.8937 glycoursodeoxycholate Glycoursodeoxycholic acid 0.2510 0.4447 0.6490 0.6774 0.9871 3.8329 1.0028 1.2725 0.2579 0.5844 0.4235 2.7224 1.0607 0.4302 1.0985 0.7405 0.7527 1.7527 11.4692 0.5672 0.3819 3.7218 0.1074 0.6253 8.1994 0.2488 0.3037 1.7987 0.2243 3.5180 0.4770 0.4754 1.6817 1.5049 7.5412 1.0511 1.1198 1.0744 2.0536 0.1903 0.3661 1.0823 2.2770 1.5969 3.8858 0.2868 1 1.9937 0.6135 1.0961 1.0937 0.5394 0.7529 0.5746 0.3088 0.4602 0.2341 1.6458 0.8693 2.4116 0.5220 1.8283 5.8083 0.1022 3.1056 10.1435 0.2490 3.1174 3.7160 2.1807 3.1142 2.1256 0.4777 0.9727 0.2430 guanidinoacetate Guanidoacetic acid 1.0118 1.0342 0.6592 1.6829 0.6099 0.5265 1.1227 1.7494 0.5192 1.1178 1.2930 1.1796 0.8800 1.8770 1.9941 1.5700 1.7581 0.6885 1.2216 0.6033 0.8510 0.6001 1.6481 0.6196 0.6682 1.1754 1.0843 1.0774 0.5518 0.7422 1.2847 0.5908 1.6763 0.4955 1.3513 0.9738 0.9288 0.7920 1.5688 0.9750 0.9618 1.1455 1.6701 0.6360 2.2568 0.8569 1.4770 0.6030 1.6859 0.9835 1.1100 1.9680 0.9109 0.8484 0.9453 1.3397 0.7588 0.6553 1.2464 1 1.3611 0.8916 1.6975 2.3451 1.0618 1.2368 0.8673 1.5156 0.4516 0.9596 1.1957 0.7182 0.9242 0.8949 0.7796 guanosine Guanosine 1.0461 0.5105 0.8349 0.5105 0.5105 0.5105 1.2294 0.5105 0.5105 0.5105 1.3911 1.2644 0.5105 0.5602 1.7132 1.8097 0.8251 0.5105 0.5105 0.5105 1.4497 1.6260 0.5105 0.5105 2.0636 0.6056 0.5105 0.5105 0.8117 0.5105 1.5249 0.5105 1.1227 0.5105 0.9908 1 0.6922 0.5105 1.1129 0.5105 1.0472 0.5105 0.6508 0.7031 0.5105 0.5105 1.0741 0.9008 0.8334 1.1627 0.5473 0.5105 0.5105 0.5105 0.5105 0.5105 0.5105 0.5953 0.5105 0.7875 0.5105 0.6928 1.2150 0.8435 1.0873 1.2926 0.5105 0.5105 0.5105 0.5105 0.5105 0.5105 0.5953 0.5105 0.5105 gulonate* Gulonic acid 0.5917 0.9357 0.9995 0.7139 0.7857 1.2489 1.2115 0.6927 1.2871 1.1744 1.1247 1.5013 0.2981 0.8222 1.0830 0.7993 0.6509 0.7527 0.2981 0.9518 1.3828 1.0227 0.7828 0.9747 0.7878 0.6921 0.8763 1.2899 1.0775 1.2469 0.9980 0.9083 1.2744 0.3685 0.7459 1.1471 1.0241 1.0557 0.8432 0.8138 0.9292 1.1299 0.8458 1.0427 0.8591 1.7422 1.4522 1.4971 1.0197 1.2951 1.2406 1.2587 1.0001 1.1307 1.2990 0.8908 0.9877 1.0484 1.1122 0.2981 0.7999 0.7645 1.1900 0.9358 1.1756 1.6065 1.2721 0.8780 1.1461 0.9999 0.7063 0.9565 0.7873 1.0462 0.2981 heme Heme 3.5691 0.6954 7.2796 0.6986 0.4405 0.3722 2.2167 1.4026 0.9913 0.1969 0.3490 0.6418 0.1969 11.9885 10.4794 0.5453 1.3900 0.6664 1.2992 1.9221 0.1969 0.1969 0.1969 0.3130 0.4803 4.5598 0.7215 0.7647 16.9830 0.5646 7.1226 1.9455 5.3112 0.1969 0.4086 19.2550 0.4226 0.3815 3.6293 0.4145 0.3423 0.5221 0.1969 7.2398 1.8999 3.0128 2.6193 0.8434 0.8834 0.9576 1.1780 0.4348 0.6582 0.1969 2.9202 1.1149 0.2244 33.0395 2.6549 1.0337 0.8507 0.3843 1.4039 0.1969 0.3812 0.1969 0.1969 0.1969 0.1969 1.5765 0.5121 1.7228 1.0087 1.6865 0.1969 hexadecanedioate Hexadecanedioic acid 2.2625 0.9311 1.2912 1.1474 1.2632 0.4274 0.5773 0.6040 1.1105 1.6151 0.4834 0.4554 1.1657 1.0563 0.8542 0.8196 1.0029 1.5484 0.5356 2.2501 1.9483 2.7299 1.7107 0.8662 0.7684 0.8580 0.4446 0.7508 1.1305 0.8340 1.0272 1.5365 1.0684 3.8318 2.2125 0.5619 0.5964 0.5195 1.3136 1.0855 0.4966 0.5110 1.6877 1.0061 2.3522 0.6559 0.8188 0.4965 0.7732 0.8977 1.1838 1.0861 0.5150 1.3026 1.0431 0.5159 0.5059 1.1834 0.9171 1 0.5002 0.6455 1.8012 0.3957 2.4858 0.7106 1.0727 1.1182 0.7893 0.6061 0.5925 0.4206 1.0979 1.2398 1.4093 hexanoylcarnitine (C6) CAR 6:0 0.8055 1.1738 0.4228 0.6776 1.4321 1.3483 1.0445 2.6759 0.7293 1.1470 0.8515 0.8428 0.8644 1.6625 0.8480 0.8550 1.6005 0.7733 0.8539 1.1888 1.1020 1.5977 0.8094 0.8856 1.1430 1.0413 0.6560 0.6114 0.7975 1.0511 0.7549 1.0834 0.8584 1.5924 1.0051 0.5976 0.6409 0.5453 1.4075 1.0943 0.5071 0.8795 1.5495 1.0494 1.2331 1.1046 0.8765 0.9395 1.4557 1.1762 1.4362 1 1.0463 1.1342 1.7877 0.9930 1.3969 1.0725 2.0923 0.9657 0.8196 1.0541 0.9550 0.9682 1.3033 0.8575 0.5941 0.8422 0.7898 0.6508 0.8728 0.8297 1.5304 2.0176 1.8531 hexanoylglutamine Hexanoylglutamine 0.7368 1.2544 0.5532 0.6927 2.1387 1.4453 1.4700 1.3111 0.4195 0.7984 0.7510 0.4418 2.1590 1.9031 2.4415 1.1979 0.9415 1.0666 0.5083 1.2541 1.2642 2.9040 1.3256 0.4937 1.4786 0.6878 0.2671 0.2179 0.5646 0.3352 1.4080 3.0314 1.2181 5.1794 4.7349 0.4382 0.2330 0.2228 1.7638 1.3609 0.0970 0.5890 2.0894 0.2819 1.2930 0.5095 0.5510 0.4982 0.4814 1.3040 2.3775 1.2848 0.7328 1.2604 2.2643 0.3205 1.4743 1.7272 2.7526 1.6485 0.4149 0.5841 1.4064 0.5194 1.5101 1.1307 1 0.6016 1.1941 0.2993 0.2220 0.1379 0.9967 0.8663 0.8920 hexanoylglycine Hexanoylglycine 1.0405 0.3186 0.9342 0.3186 3.3974 1.3258 0.9963 0.9041 0.6218 1.5244 1.3973 0.3186 0.9015 0.3186 1.2496 1.2311 0.3186 0.6371 0.8287 0.3186 0.3186 1.8731 1.0563 0.3186 0.5667 0.8910 0.3186 0.3186 1.8620 0.5345 0.7791 2.8884 1.5297 0.4387 1.2427 0.3936 0.3186 0.3186 1.5215 0.4978 0.3186 0.3186 0.9447 0.6143 0.9642 0.7864 0.3186 0.6596 0.5021 1.1540 1.7611 1.5439 1.0703 0.6478 0.3921 0.3186 0.5747 1.0437 1.0164 0.4510 0.3186 0.3186 2.1862 0.3186 2.0109 1.2354 1.7245 0.4821 1.0037 0.3186 0.3186 0.3186 0.4076 1.1804 1.3522 hippurate Hippuric acid 0.1736 0.7637 1.8908 0.2565 0.5221 1.2493 0.7837 0.2781 1.2225 2.5062 1.5210 0.3145 0.6561 1.1961 0.7312 1.3114 0.8275 3.8387 1.1534 1.5785 2.4104 0.4027 1.2294 3.3621 0.4016 0.2775 0.6281 0.7451 0.6643 1.5609 0.5941 0.1721 1.3997 0.2672 0.4177 2.9310 2.4307 1.3801 0.8371 0.6865 0.3816 1.2831 1.1692 1.6932 0.2559 3.1130 1.2100 1.1657 0.3057 1.3049 0.4220 3.9498 1.1288 0.4721 0.5439 1.4157 0.0776 0.9628 0.9068 0.2562 0.6956 0.5994 1.4050 0.9884 3.7658 0.6460 2.6573 2.8785 0.7157 1.6127 1.0889 1.0522 1.2354 1.6758 1 histidine Histidine 1.2767 1.1451 1.0250 1.0683 0.9021 0.8208 0.8690 1.0156 1.1301 0.9574 0.9983 1.0749 0.9959 0.9580 0.7931 0.9219 0.9302 1.1394 0.8504 1.1427 1 0.9447 0.9735 0.9271 0.8781 0.8991 1.0134 0.9215 1.2438 1.0397 0.7528 0.8763 0.8306 0.6893 0.7885 0.9927 1.1497 1.1229 1.1100 1.1740 1.1125 0.9942 1.0438 1.2065 1.1237 0.9988 1.1401 1.0137 1.0542 1.2658 0.9593 1.0714 1.1808 0.9758 1.0278 0.7682 1.1218 0.9221 0.6905 0.9043 1.0632 1.0196 1.0350 1.0895 1.0225 1.1154 0.8827 0.8604 0.8775 0.9857 0.9453 1.0856 1.1215 0.8685 1.1493 homoarginine Homoarginine 1.3779 0.7453 0.3491 1.3411 0.4436 1.0246 1.1852 0.9661 1.8238 0.5082 0.6023 0.6299 0.6048 0.8213 0.5266 0.8040 1.0593 0.9125 0.6538 1.0067 0.2653 0.9996 0.7101 0.6972 0.5613 2.0637 1.9037 1.1583 1.4707 0.9115 0.6506 0.6446 0.7411 2.0415 0.6062 1.1357 1.1502 0.5859 0.9555 1.3614 1.8116 0.4942 0.6662 1.0795 0.7766 0.7424 0.8529 0.8739 1.2826 1.4060 1.5066 0.7671 1.0082 0.9485 2.0252 1.2352 1.4864 1.1261 1.7341 1.4758 0.7073 1.3034 1.0766 0.9607 2.2680 0.4067 0.6745 1.1588 1 1.2957 1.6544 1.1853 1.1741 1.1769 1.3461 homocitrulline Homocitrulline 4.3897 1.4781 1.0842 1.0294 0.8455 0.2353 2.1061 0.6824 2.3210 1.4310 1.9850 1.0417 0.4411 0.9390 1.9660 5.0841 0.7627 0.6867 0.6319 1.2546 0.7324 0.7468 1.9644 0.8634 0.7103 2.5188 1.0435 1.5752 0.6430 0.1330 1.3190 0.1330 1.2748 1.3512 0.8939 1.0869 3.9955 5.3450 1.3398 2.0019 0.4813 1.3327 1.3562 0.2552 1.3992 0.1330 2.1226 0.4229 0.9487 0.5315 1.3297 2.1878 0.7204 0.7678 0.4765 1.6254 0.1330 0.3369 0.9685 0.2111 1.1938 0.6943 1.7129 0.9323 0.6756 0.5919 3.3498 1.5396 0.9095 0.8537 0.9706 0.6947 0.4483 1.4338 0.2791 homostachydrine* (S)-Homostachydrine 0.4412 1.8770 0.7640 1.5545 0.8325 1.5305 0.8170 1.1116 1.1778 1.9283 0.4623 1.2397 0.5615 1.0425 0.8595 1.3160 1.1069 1.0454 0.8602 0.7503 0.9784 0.4373 1.3832 0.5197 0.5460 0.5592 2.0969 1.0713 1.6021 0.5868 0.6381 0.5823 0.5019 0.4160 0.5216 1.4176 0.6701 2.1265 1 0.8780 0.2925 1.0152 1.3262 0.8513 0.9755 1.3584 1.1443 3.4664 1.0783 0.4715 0.4198 0.9503 1.1839 1.3091 1.0132 1.7636 3.0007 2.5397 0.9790 0.7395 2.1507 0.5655 2.3632 1.5137 2.6358 0.5416 0.8059 1.9912 1.4177 0.9719 0.6714 3.7300 2.9907 0.6176 0.5811 hydantoin-5-propionic acid Hydantoin-5-propionic acid 0.3448 0.2794 0.2794 0.6998 1.2846 0.9438 1.1040 0.3837 0.9653 1.0872 0.9095 1.0759 1.5951 0.2794 0.2794 0.5906 0.2870 1.1434 0.4216 0.7893 0.2794 1.3984 1.4928 0.9125 0.9104 0.4636 0.5982 1.2449 0.6336 0.9801 1.4171 0.6623 1.2805 0.4779 0.2794 0.4323 0.9572 0.7921 1.1502 1.2096 0.5684 1.1563 0.2794 0.7157 0.9958 0.9712 1.6951 2.0712 1.5241 1.6124 1.1909 1.6888 1.3264 1.1209 0.7550 1.6644 0.8033 1.7580 1.1515 2.5210 0.2794 1.5615 1.6887 1.1225 0.5326 0.6690 2.2196 0.8244 1.0042 0.6479 2.4039 0.8676 1.3892 0.9409 1.4684 hydroquinone sulfate Quinol sulfate 0.9744 0.7967 1.4314 0.5009 0.1695 0.7996 2.0334 1.3947 1.6849 0.8234 1.7319 1.2815 0.2447 1.0198 0.7805 5.5073 1.7632 0.4740 0.4307 0.7955 4.4506 1.7810 0.6703 0.2189 0.9507 0.7742 0.4241 1.5266 0.1525 0.8941 1.1146 0.5821 0.7259 0.1323 0.1894 3.1954 0.8417 0.9360 1.0662 2.0499 0.1323 1.2159 1.3881 0.9802 1.0652 0.1953 0.8139 1.7299 3.1172 2.1703 0.5154 2.0357 0.1323 0.9083 0.5737 2.5277 0.7277 0.8016 5.6205 0.4201 1.4080 1.0581 1.2148 3.0042 1.9730 2.0949 17.7919 0.4385 0.5139 2.7125 0.2337 1.6190 6.7976 1.7502 0.1323 hydroxycotinine trans-3-Hydroxycotinine 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 2.4178 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.7067 0.0562 0.0562 1.6824 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 1.0711 0.0562 0.9289 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 0.0562 hyocholate Hyocholic acid 1.1373 0.4388 0.0967 1.6511 0.0967 1.5162 0.4891 0.0967 0.9888 1.6124 0.0967 0.4294 0.0967 0.0967 1.3083 0.3017 0.0967 0.2599 0.3430 0.3929 0.3832 0.9374 0.0967 0.5423 1.8601 0.0967 1.1475 0.7573 0.0967 1.2833 0.1742 0.7094 1.5543 0.0967 1.5073 1.0112 1.5687 2.7697 2.6797 0.5134 0.5554 0.0967 2.6073 4.9171 3.5666 0.0967 0.0967 0.9412 0.0967 0.9044 0.0967 1.3083 0.3925 0.4364 0.9486 0.0967 0.2909 0.8712 4.8181 0.0967 0.6592 1.6021 0.9038 0.7427 0.0967 2.4490 1.3558 1.4121 1.4790 0.4428 1.8733 1.3641 1.0275 2.5193 0.0967 hypotaurine Hypotaurine 0.6663 1.2057 0.6563 1.1517 1.2171 1 0.9696 1.6085 1.2980 0.9348 1.3463 0.5755 1.1865 1.1199 1.8953 1.1996 1.0167 0.8114 0.5773 1.5855 0.8638 1.8489 0.6836 1.2185 1.1975 0.4779 0.6394 0.3437 0.4513 1.0821 0.8055 0.8819 0.8593 0.5822 1.2229 0.9612 0.8172 0.4774 0.7726 0.7787 0.9209 1.3436 1.0499 0.8350 0.7978 1.3481 1.3568 1.1552 1.3840 2.0783 1.0914 2.8445 1.0165 0.8344 0.7751 1.0809 0.5992 0.2038 0.4156 1.2784 0.2364 1.4565 1.0805 1.6109 0.8513 1.4608 1.0005 0.7439 0.8227 1.0710 0.5960 0.6451 2.1095 0.9703 1.0373 hypoxanthine Hypoxanthine 0.6921 1 0.9862 0.8893 0.9292 0.9565 1.8681 1.1060 0.9818 0.5120 0.9202 0.9672 1.0451 0.7538 1.3868 1.0788 1.2691 1.6535 1.5969 1.3096 0.8473 0.5340 1.0342 1.5383 1.2751 1.6323 0.6620 0.8212 1.6245 1.3243 1.3321 1.1615 0.6690 1.1535 0.4730 0.8001 0.7509 0.9266 1.5503 0.7431 0.8880 0.6125 1.3084 0.6859 1.3514 0.6370 1.5979 1.3157 1.3469 0.7321 0.8616 0.5424 0.7011 1.4504 1.9750 0.9254 1.0833 1.3739 0.9080 1.8275 1.4531 1.9084 1.1877 1.2149 0.7487 1.2108 0.5708 0.9192 0.5780 1.3979 0.5721 1.7167 1.0712 0.8164 0.8554 ibuprofen Ibuprofen 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 imidazole lactate Imidazolelactic acid 0.8401 1.2426 1.5492 0.9629 0.9934 0.5993 0.6231 0.7916 1.1077 2.5778 1.1110 0.6467 1.3115 0.4940 0.7733 0.6573 0.7004 1 0.6884 1.5318 1.5133 1.0440 1.2379 0.6365 0.8192 0.6105 0.7691 0.8643 1.8843 0.9024 1.1315 0.4264 1.1205 0.7103 0.8216 1.5989 1.5696 1.3013 1.9660 2.4093 1.0860 1.0368 1.3376 0.8127 2.0767 1.4142 1.8292 0.6967 0.6560 1.7958 0.7529 1.0117 1.4314 1.0812 0.6784 0.8079 0.8678 1.6269 0.3895 1.1608 0.8636 0.6940 1.4964 1.1445 1.0603 1.1370 0.8076 0.8603 1.1546 0.7712 1.0046 0.6037 0.6604 0.9354 1.8851 imidazole propionate Imidazole propanoate 3.6942 0.7880 0.5873 0.9019 0.2410 4.6108 2.5064 0.5017 0.6962 0.6284 0.8825 1.2575 3.6252 0.8162 0.7408 0.6867 0.3284 0.8155 8.5710 1.7717 0.5142 0.5019 0.9494 0.5945 1.8766 0.4018 0.7427 0.7508 0.8813 0.9553 0.8965 2.5441 1.9714 0.6506 1.7876 0.8663 1.3174 0.8380 1.0376 1.2511 0.2519 0.6299 1.5617 0.7694 4.3797 1.4503 1.4397 1.0968 1.0433 1.5246 0.7687 0.7575 1.6039 1.3244 1.2846 1.4134 1.1405 0.8894 1.0294 0.7461 1.1923 2.0131 1.8623 2.0589 4.3792 1.0056 0.9894 0.8874 1.0511 1.0684 1.3452 1.3066 0.9467 0.8791 1 iminodiacetate (IDA) Iminodiacetate 1.8905 2.0891 0.9921 0.7700 0.9171 0.8375 0.9240 1.1112 1.0993 1 0.8591 0.8027 0.9814 1.3089 0.9075 0.9279 0.9982 1.2050 1.5274 1.1470 1.0964 1.1718 1.0249 0.8844 0.8751 1.1191 0.7597 0.8664 1.8747 0.8175 0.8654 0.9766 0.9832 0.8686 0.9942 1.1648 1.0216 0.9249 0.8181 1.1151 1.1349 1.2547 1.3526 1.6191 2.0925 0.9849 0.8059 0.9510 1.0183 1.0076 1.0290 0.9385 1.1416 0.8639 0.8952 0.9942 1.1492 1.6972 1.3756 1.0902 0.9034 1.2996 1.3225 1.0072 0.8962 1.0442 0.9374 0.9063 0.9835 0.9395 0.8393 1.0454 1.0554 1.2453 1.0956 indole-3-carboxylic acid Indole-3-carboxylic acid 0.9419 1.0540 1.1547 0.5841 0.9684 0.9983 0.9264 0.9252 1.2359 1.1146 1.3564 0.7249 0.7843 1.1655 1.0017 1.0245 0.7005 1.0875 0.5300 1.2374 0.8281 1.1151 0.6805 0.8665 0.4622 0.7073 2.6639 1.0337 1.0543 1.1171 1.0962 1.4420 0.8692 0.8208 1.0188 1.4007 2.9247 1.1548 0.8160 0.7637 0.7694 0.9022 0.7054 1.4150 0.6625 1.3478 0.8384 1.7810 1.4242 1.4796 0.8002 0.9881 1.1538 0.9384 2.7078 1.3259 0.6576 0.9160 1.2171 0.7255 1.0660 0.8191 0.8102 0.5890 0.7487 0.4622 2.2876 0.6671 1.4465 1.2315 0.9937 0.9565 1.0236 1.9486 2.0279 indoleacetate Indoleacetic acid 0.3956 0.8348 3.5939 0.9507 1.2607 0.4816 0.5058 0.4041 1.1079 1.3922 1.0740 0.6636 0.7400 0.7087 1.3004 0.8782 1.0439 0.6875 1.5194 0.8128 1.1416 1.0208 0.9175 0.7364 0.6382 1.0753 0.7604 0.7613 0.5453 1.0813 0.8235 1.1653 0.4855 0.9123 1.3460 1.0711 1.2699 1.7308 0.4739 0.7681 0.8975 0.7745 0.7601 2.8918 1.1334 1.1816 1.6955 1 1.4475 0.9998 0.6926 1.0689 1.0608 0.8124 1.5482 0.5727 2.2694 0.7726 0.9026 1.0259 1.5203 0.7600 0.8239 0.6802 1.1638 0.9005 1.5128 1.1418 1.3927 1.1909 1.2713 0.6079 1.0637 1.6264 3.8446 indoleacetylglutamine Indoleacetyl glutamine 0.1830 0.1830 2.8551 0.6534 1.1566 0.8577 0.6541 0.1830 0.4284 2.7659 1.1227 0.9340 0.4287 0.1830 0.9984 0.8015 0.6685 0.2992 1.4516 0.4741 0.6610 0.2869 0.1830 0.2757 0.3507 0.1830 1.0450 1.2696 0.1830 1.1555 0.7078 1.1651 0.3168 0.1830 0.1830 1.4196 0.5204 0.7589 0.3590 0.1830 0.6146 0.7060 0.2939 2.0630 1.5196 1.8419 3.5816 2.2061 1.6673 1.2264 1.1870 1.6880 1.2790 0.8504 5.0095 2.2707 3.4498 0.6593 1.9917 2.5348 1.9523 0.8751 0.8553 0.8646 1.0016 0.9423 2.8194 1.0551 0.3191 1.7016 0.8038 1.3719 1.1177 0.9349 8.6626 indolelactate Indolelactic acid 0.6816 0.6895 1.5038 0.6703 0.5426 0.5086 1 0.6511 1.0661 0.9319 1.1248 0.7222 0.8464 0.5722 0.8951 1.2956 0.5622 0.9428 0.6021 2.2535 1.4557 0.8806 1.1296 0.6432 0.5593 0.7055 0.4975 1.3269 0.6617 1.4478 1.4579 0.5705 0.5339 0.8665 0.9010 0.9862 1.8234 1.2385 2.4740 0.9101 2.6088 1.1035 0.4412 0.7993 1.3377 1.4545 1.4490 1.3373 1.1541 1.4332 0.5671 1.6663 0.8376 0.8040 0.8892 1.5233 0.8378 0.9228 1.1220 1.3598 1.4826 1.0302 1.2303 1.1464 1.3181 1.8971 2.2219 0.7979 1.5024 1.7306 1.1990 0.8787 0.9496 1.7318 1.6891 indolepropionate 3-Indolepropionic acid 0.3975 0.9121 2.8523 1.3103 0.7553 0.5279 2.0990 2.5322 5.0341 3.2550 1.3011 0.1998 0.1082 3.4263 1.8718 3.0049 4.4395 1 0.3981 2.5380 4.9395 0.4738 1.3779 2.4611 0.0943 1.8516 0.3772 0.6452 1.3987 2.1299 0.8100 0.4614 1.1076 1.2949 0.6196 2.2704 3.3632 2.5610 0.9797 0.8340 0.4260 3.1819 0.5862 1.1399 0.9056 0.8342 1.2780 2.1499 0.7965 0.9150 0.8674 2.3978 1.5918 0.5430 0.4849 0.7713 0.0068 0.4096 3.2111 0.3551 0.7236 0.9859 1.7426 0.7630 3.4362 2.2946 1.0827 0.7898 0.7120 2.7847 0.4975 2.3596 1.8242 0.6042 0.4240 indolin-2-one Indolin-2-one 0.5464 0.8951 0.5649 0.7830 1.6198 0.9139 0.4011 0.4011 0.4753 0.5841 2.9392 0.6783 0.4011 1.0036 0.4603 0.6302 0.4011 1.6668 1.8887 0.8062 0.8826 0.4011 1.4514 2.1150 0.4011 0.6865 0.4011 0.4011 0.4188 1.0343 0.4871 0.6287 0.7247 1.5643 0.4011 1.2984 0.4011 0.4011 1.5158 0.5894 1.2980 1.1093 1.2867 4.0446 0.8387 0.9994 1.1959 1.4358 0.6658 0.9573 0.7146 1.5399 2.8702 1.1227 0.4011 1 0.4011 0.4011 2.6238 0.4011 0.4472 0.4011 0.7957 1.6323 0.4011 0.4590 1.1229 1.1928 1.5383 2.7790 0.4011 0.4011 1.6758 1.0931 0.8431 inosine Inosine 1.2231 0.6755 1.3272 1.0974 1.9125 0.6413 1.2337 0.8041 1.2526 1.1109 1.7110 1.0615 1.0941 0.5715 1.9177 1.4806 1.3315 0.8679 0.6122 0.9037 1.8262 1.7613 0.9289 0.8585 3.0479 0.9584 1.0451 0.2926 0.5701 1.3032 2.0414 0.6275 1.2490 0.5281 0.8366 1.0478 0.7350 0.3410 1.3262 0.4792 0.6802 0.6564 0.8949 1.0414 1.0242 0.5413 1.2295 1 1.3284 1.5764 0.9846 0.8615 0.5118 0.7406 0.9823 1.3895 0.6895 1.0198 1.1816 1.0362 0.4883 1.4059 2.0196 1.3378 1.3033 1.7290 0.7056 1.0358 0.2381 0.8153 0.3213 0.4602 0.5754 0.6483 0.9991 inosine 5^-monophosphate (IMP) IMP 0.3218 0.9279 0.6902 0.4555 1.5942 1.1910 1.5113 1.9559 1.6536 0.5831 1.2695 1.5729 1.1628 1.2704 2.4683 2.0314 0.5736 0.8312 0.1158 1.8244 2.0756 2.1630 0.6066 1.8694 1.9431 0.2714 0.7072 0.1158 0.2221 0.4505 1.6369 0.2259 0.1158 0.3897 0.1334 0.6234 0.3129 0.1162 0.1158 0.1158 0.5684 1.0052 2.0448 1.1635 0.2403 0.3007 1.6041 1.2888 1.8287 1.5060 0.3244 1.3531 0.1158 0.1158 1.1985 1.3834 0.7797 0.1158 0.6427 2.6063 0.3227 2.5836 1 1.4905 0.9195 1.5446 0.1158 0.4613 0.1158 0.2173 0.1158 0.1158 0.5303 0.1158 0.7190 isobutyrylcarnitine (C4) CAR 3:0;2Me 0.6954 0.8074 1.3259 0.4937 0.8282 1.5672 0.5385 0.6360 1.4639 2.2003 1.1066 0.7462 0.5402 0.6677 0.6699 0.7601 0.8703 1.3882 0.8347 1.4972 0.9459 1.1797 0.7688 1.1379 0.7567 0.9638 1.2490 0.7743 0.9844 1.1342 0.5775 0.5950 1.1999 0.9902 0.3163 2.8257 0.5430 1.3853 1.1595 1.7805 3.4573 0.8758 0.4297 1.9674 0.8242 1 1.1021 2.0915 0.9049 1.0580 0.8791 0.7738 2.1120 0.7691 0.9226 1.4351 0.8713 0.9618 1.2323 1.2945 0.7815 1.5848 0.9075 2.5455 0.8471 1.1044 7.0533 1.0717 2.8852 1.2094 3.2249 1.3494 2.1275 2.3915 1.1974 isobutyrylglycine Isobutyrylglycine 0.6399 0.4281 1.4327 0.3613 0.6665 0.8151 0.3613 0.9642 1.0514 1.8693 1.2433 0.3613 0.3613 0.3613 0.3613 0.7248 0.3613 1.0887 0.8873 0.6437 0.3613 1.0337 0.3613 0.3613 0.3613 1.2742 0.9439 1.0534 0.8271 1.3303 0.6186 0.6218 1.0847 0.3613 1.1149 0.3613 0.8945 1 0.3613 0.9359 1.6382 0.3613 0.4589 1.2049 0.3613 1.1901 0.7309 1.2812 0.7377 0.7816 0.6988 0.8045 1.4664 1.1560 0.7729 0.9909 0.7947 1.0405 0.3613 1.0651 1.2368 0.7257 1.3027 1.0344 0.9394 1.2732 3.4343 0.8798 1.7658 0.8434 1.5488 1.0275 0.9377 1.2283 1.1075 isoeugenol sulfate 0.2333 0.2333 0.2333 0.2333 0.2333 0.2333 0.4747 0.2333 0.2333 0.2333 0.2333 13.5096 0.2333 0.2333 0.8010 0.6975 0.2333 1.0888 0.2333 0.2333 1.8498 0.2333 0.2333 0.2333 0.2333 0.2333 0.2333 0.2333 0.2333 1.2611 0.2333 0.2333 0.2333 0.4542 0.2333 0.2333 0.2333 0.6279 1.0094 0.2333 0.2333 0.2333 0.9906 0.2333 0.2333 0.2333 0.2333 0.2333 0.2333 0.2333 0.2333 0.2333 0.5398 0.2333 0.2333 0.2333 0.2333 0.2333 0.2333 0.2333 0.2333 0.2333 0.3930 2.3084 0.2333 0.2333 0.2333 0.2333 3.6867 2.0195 0.2333 0.2333 0.2333 0.2333 51.8132 isoleucine Isoleucine 0.6739 0.9580 0.8005 0.9037 0.8159 1.1099 1.0186 0.9284 0.7087 0.7348 0.9391 0.8488 1.0877 0.6854 0.8159 1.1425 0.7519 0.9564 0.8454 0.9281 0.7421 1.0629 0.6175 0.9619 1.0535 0.9949 1.0895 1.1683 0.8943 1.1553 1.1730 0.7569 1.0534 1.1410 1.0963 0.9762 0.8803 0.8585 1.1914 1.1046 0.9238 0.9235 0.8391 0.9365 1.1632 0.9921 1.1064 1.2234 1.0386 0.9019 1.0079 0.9959 0.9418 1.1395 1.3535 1.2735 1.0729 0.9774 1.0698 0.9713 1.0367 1.1005 1.0702 0.9958 1.2998 1.0884 1.2617 0.9994 1.1953 1.3349 1.3528 1.1169 1 1.2161 1.2167 isoleucylglycine Ile-Gly 0.4606 2.7796 0.9135 0.4606 0.4606 0.4819 0.4606 0.9549 1.0914 1.1691 0.8322 0.4606 0.4606 0.4606 1.8596 1.1549 0.4606 0.4606 0.4606 0.4606 1.1997 1.2288 0.4606 0.4606 0.4606 1.5749 0.4606 0.4606 0.9404 0.5271 0.4606 0.4606 0.4606 0.4606 0.8943 1.0132 0.7777 1.1829 0.4606 1.4253 0.4606 2.9520 0.8209 0.7188 0.7791 3.1160 0.8445 2.0159 0.7699 1.0082 0.9649 1.0945 1 0.8590 0.4999 2.3500 0.5361 0.4606 1.0433 0.8070 0.4606 0.7519 2.8662 0.7487 0.7153 1.4948 0.6864 0.4606 1.6397 1.2799 0.4606 0.4606 0.4606 0.4606 1.0719 isovalerate Isovaleric acid 0.3280 0.6518 0.3280 0.8730 0.6426 0.6975 0.3280 0.5684 0.8810 0.7516 0.7728 0.7579 0.8569 0.4653 0.6991 0.3280 0.3280 1.2622 0.7157 0.5643 0.6120 0.9660 0.6691 1.1436 0.6486 0.8979 1.3542 0.9515 0.7464 1.2078 0.8583 0.6989 1.2549 1.3850 0.7704 2.0216 1.9190 1.4347 1.7168 2.1094 2.3056 1.9959 2.0856 1.9032 0.6198 0.9692 1.0366 0.3280 0.9442 0.5195 0.9578 1.0308 0.7587 3.2230 1.0873 1.2562 0.9455 0.4754 1.3802 1.4584 1.2514 1.1146 1.0887 0.8663 1.0707 0.8745 1.1179 1.1901 1.2048 1.1883 1.5173 1.4841 1.9172 2.3569 1.7759 isovalerylcarnitine (C5) CAR 4:0;3Me 0.6226 0.7620 0.5571 0.8740 0.6967 0.9768 0.8935 0.8124 1.1449 0.7335 0.8321 1.0125 0.8249 0.5059 0.3636 0.5051 0.5979 1.3979 0.8742 0.6813 0.6500 0.7299 1.0574 0.8274 0.7329 0.4967 1 0.9486 0.5672 1.4102 1.0080 0.5840 0.7771 0.8659 0.2989 1.1955 0.9042 1.3335 0.8460 1.0704 1.2171 0.9683 0.4261 1.1524 1.1300 1.0152 1.2846 1.6580 1.6530 0.5203 1.3230 1.1451 1.4051 1.6831 1.4159 2.3739 1.2737 0.7024 3.2730 1.6998 0.9566 2.2307 1.4215 0.9449 1.3450 0.7336 1.5431 1.2430 1.5388 1.1050 1.4735 1.7560 1.7324 2.5314 1.6945 isovalerylglycine Isovalerylglycine 1.2446 0.3071 2.5973 0.9272 0.8371 1.0106 0.7736 0.3080 1.3877 2.2727 2.3990 0.7579 0.6918 0.2364 0.9747 1.4031 0.6388 0.6807 1.1293 0.8072 0.9544 1.1594 0.6701 0.5534 0.2364 1.1064 1.4800 1.2426 0.9635 1.3336 0.6740 0.4504 1.0827 0.2364 0.6337 1.9712 1.4387 1.3719 0.6543 0.9409 1.5534 1.7370 0.2364 1.5838 0.6699 0.6752 1.1604 1.8850 0.6927 0.5441 1.1024 1.3911 2.0846 0.9471 0.6304 1.3444 0.5511 0.9894 0.9381 0.4579 0.5904 1.4670 1.8640 0.9598 0.9719 2.2443 3.8342 1.1954 5.2436 0.7329 1.1242 1.1863 0.7031 2.4286 1.5227 kynurenate Kynurenic acid 0.5695 0.5405 0.8073 0.5706 0.8594 0.8842 1.3948 0.9017 1.1404 0.9076 0.8084 0.5808 1.2662 0.5762 1.0124 1.2096 0.5067 1.3228 0.4746 0.7854 1.3885 0.6143 1.2928 0.7712 0.8745 0.6230 1.2143 1.2229 0.6827 1.3333 1.0210 0.7247 0.9648 0.6640 0.8089 1.9910 0.8754 0.4718 1.3190 0.8810 0.8125 0.8661 0.3771 0.8934 0.9227 1.0072 1.1554 1.4311 1.2663 1.0116 0.7884 1.0045 1.1121 0.9214 1.1164 1.1259 1.0390 1.3146 0.9603 1.5454 0.6033 2.0047 1.2949 1 1.3387 1.6755 1.3238 0.9176 1.0515 1.0491 1.1609 1.6152 0.9814 1.2355 1.5813 kynurenine Kynurenine 0.5480 0.6529 1.1502 0.5817 1.3660 0.9125 0.9685 0.6143 1.2628 1.1099 1.1906 0.7957 0.9941 0.6438 2.1833 1.0747 0.6296 1.0240 0.7591 0.8578 1.0490 0.8280 0.9248 0.8236 1.1151 0.8156 1.0901 1.1726 0.6931 1.4152 0.9725 1.0042 0.7489 0.5238 0.9331 1.3161 0.8242 0.8046 0.8957 0.7678 0.8778 0.9212 0.6469 0.9432 1.0366 1.1350 0.9945 1.6130 1.2297 1.1197 0.8637 1.1178 0.9829 1.0921 0.9334 1.4624 0.9351 1.4510 1.0004 0.9261 0.7899 1.0326 1.6216 1 1.7521 1.1771 1.5371 1.6662 1.0571 1.4009 1.1801 1.1584 0.8317 1.0422 1.4860 lactate Lactic acid 0.8997 0.8413 1.1030 0.6585 0.7232 0.8783 1.0724 1.0395 0.9378 0.7832 1.0066 1.0207 0.7901 0.8851 1.0193 0.9817 0.9115 1.2312 1.0544 1.1399 0.8997 0.7674 1 1.0250 0.8580 1.0319 0.8218 1.3628 0.9859 0.9335 1.5430 0.8309 1.0047 0.7866 1.0573 1.0935 0.8678 1.0438 0.9704 0.8156 1.0357 0.8515 1.0032 1.2203 0.8713 1.3151 1.0716 1.2256 0.9268 0.9805 0.7925 0.8919 0.7690 1.5386 1.5407 1.3337 0.8779 1.3374 0.9628 1.3861 1.5547 1.0667 0.8823 1.1093 0.7670 1.1616 0.8409 0.9001 0.6926 1.1389 1.5925 1.1876 1.1301 0.7461 1.1139 lactosyl-N-nervonoyl-sphingosine (d18:1/24:1)* LacCer 18:1;O2/24:1 1.0556 1.0157 0.7199 1.6278 1.3555 0.9653 0.7194 0.9382 2.0580 0.9999 1.3419 1.2871 0.9965 0.8634 1.5035 2.1362 1.0836 1.1126 0.8585 1.3951 2.0225 1.2464 1.3554 0.6310 0.6652 1.1808 0.9377 0.9604 0.8634 1.5516 0.6798 1.2881 1.6220 0.8771 1.8220 0.8392 0.7422 0.6973 0.8319 1.3675 1.3335 1 1.1555 0.8485 1.0889 1.3518 0.6855 0.6648 1.0433 0.9629 1.1618 1.2038 1.2386 0.9194 0.9874 0.7252 0.8164 1.9291 0.7644 0.9987 0.8787 0.7128 1.0792 1.0896 1.0702 1.3124 0.6691 0.6986 1.4172 0.6923 0.8336 0.9187 1.7782 1.1163 0.5555 lactosyl-N-palmitoyl-sphingosine (d18:1/16:0) LacCer 18:1;O2/16:0 1.0611 1.1424 0.8091 1.3301 0.9967 0.9086 1 0.8675 1.2416 0.7269 1.5452 1.1293 1.0190 0.8294 1.2117 1.3416 1.0317 0.9315 1.0276 1.1703 1.0513 0.8195 1.3255 0.7913 0.6567 1.7668 1.0652 1.1384 0.7363 1.1350 1.0139 1.1194 1.3682 0.9217 1.3014 0.6173 0.8967 0.7395 1.0853 1.2674 0.9897 0.9182 1.5263 0.7317 1.0369 1.1683 0.9295 0.8173 1.1328 0.8185 1.0788 1.2115 0.9190 0.8896 1.0353 0.8527 0.6627 1.3791 1.0589 0.9769 1.0745 0.7488 1.0055 0.9925 0.7533 1.1142 0.5867 0.8481 0.9655 0.7397 0.9263 0.7296 1.2486 0.8130 0.6372 lanthionine Lanthionine 1.0487 1.3244 1.5531 1.1282 0.8987 0.8478 1.5659 0.8228 1.1016 2.2181 1.3596 1.3940 0.4936 0.7784 1.2473 1.3662 0.7546 0.7572 1.0427 0.7363 1.3335 0.6419 1.1644 0.6308 0.7946 0.8259 2.4138 0.9906 1.1709 0.8361 1.4145 0.8644 1.0271 0.8179 1.5489 1.5347 0.9634 1.2921 0.9564 1.0175 0.6209 1.1225 1.1409 0.6756 0.9988 1 1.8272 1.1670 1.2564 0.9703 1.1302 2.3415 1.2184 0.9066 0.8936 1.0435 0.6130 0.9381 1.8833 0.7727 0.7308 0.6135 1.9331 0.9685 1.2053 0.7845 8.0894 0.9161 1.1693 0.6184 0.6585 0.8269 0.7155 1.2433 0.6318 laurate (12:0) Lauric acid 1.1039 2.4693 1.1076 1.1424 1.4222 0.9592 1 1.6946 2.0647 0.6858 0.9635 1.1639 1.6816 2.3478 1.4710 3.5493 1.3265 2.3407 0.8670 1.6266 2.4071 1.0179 1.1434 1.2737 1.1414 1.2257 0.6909 0.5955 1.2288 1.8839 0.9603 0.6686 1.1412 0.6142 2.7854 1.8639 0.5752 0.5160 1.4565 1.3675 0.6710 1.0249 3.7492 0.9340 0.7454 0.6343 0.6596 0.3556 0.8520 0.5587 0.5708 0.8859 0.6923 1.1405 1.6402 0.8683 1.6514 3.6350 0.6972 0.4098 0.5468 0.7323 1.2338 0.5070 2.3022 0.6771 0.6120 0.7170 0.5884 0.3596 0.7652 0.5349 0.4245 0.7964 1.2534 laurylcarnitine (C12) CAR 12:0 0.8714 1.6509 0.3057 0.6639 0.8851 0.6907 1.0560 2.6420 1.5169 1.2203 1 0.5573 1.4437 1.2117 0.8125 0.9582 0.8966 1.1340 0.4495 1.5300 0.7552 1.3021 0.7939 0.9386 1.1113 1.6486 0.4861 0.3996 0.5319 0.8160 0.8369 1.6032 0.9972 0.8874 1.6442 0.4496 0.4628 0.3356 1.7804 1.3885 0.3429 0.8500 1.8507 0.6931 1.8981 1.1073 0.6317 0.9036 1.1949 1.2277 1.4152 1.0803 1.7568 1.4105 1.4766 0.9417 1.0299 1.6428 1.0188 1.0119 0.6346 1.5776 0.9374 0.8824 1.5219 0.7885 0.6047 0.7542 1.5027 0.5255 0.5336 1.0325 1.0310 3.4294 1.5622 leucine Leucine 0.6597 0.8632 0.8368 0.8931 0.8176 1.0321 0.9981 0.9893 0.8330 0.8580 0.7472 0.7909 1.0645 0.7720 0.7159 1.0677 0.6687 1.1023 0.7472 0.9688 0.7314 1.0478 0.7544 0.9221 0.9508 0.9013 1.0345 1.1559 0.9500 1.0460 1.1028 0.8372 0.9365 1.0238 0.9057 0.8952 0.8626 0.7865 1 1.2182 0.8690 0.9078 0.6961 0.9634 1.1494 1.0337 1.1494 1.1901 0.9812 1.0148 1.0208 0.9935 1.1360 1.1436 1.2493 1.1987 1.1211 1.0289 0.9826 1.0291 0.9705 1.1255 1.0894 1.0226 0.9489 1.0129 1.1426 1.0561 1.2266 1.2543 1.3589 1.1609 1.0670 1.2325 1.2536 leucylglycine Leu-Gly 1 0.7316 1.3246 0.4093 1.0524 0.8995 0.7421 1.3618 1.1942 0.8621 0.9471 0.4093 0.4093 0.4093 1.6574 1.4275 0.4093 0.4093 0.7443 1.6167 2.4428 1.1711 0.4093 2.1096 2.0896 0.8745 0.6248 0.4093 1.0852 0.4093 0.4093 0.4093 0.4093 0.4093 0.4093 0.4093 0.4093 0.4093 0.4093 0.8192 0.4093 1.4551 1.3692 0.7464 0.7687 0.4093 0.8467 1.1568 1.3531 0.5383 0.4093 0.7312 0.5168 0.4959 0.5118 0.9921 0.8180 0.4093 0.4093 1.5062 0.4093 1.8792 1.0740 0.6277 1.2553 1.6992 0.4093 0.4093 0.7746 0.4093 0.4093 0.4093 0.4093 0.4093 1.0428 lignoceroylcarnitine (C24)* CAR 24:0 0.7410 0.7029 0.6129 0.8590 0.7593 0.9876 0.9268 1.2605 0.9597 2.1212 0.8080 0.9720 0.7936 1.7058 1.2775 3.2442 0.8074 0.8587 0.9989 0.7791 1.5312 1.3450 2.0104 0.5863 0.9938 0.4236 0.7423 0.8052 0.8678 0.8587 0.9535 0.6750 1 0.7432 1.2331 2.9105 0.7845 1.0589 0.5207 0.7814 1.0121 1.1361 0.7081 1.0267 0.8265 1.5657 0.8355 1.1951 1.2520 1.0540 1.8459 0.7947 1.0388 1.1097 1.4700 2.8763 1.6436 1.6351 2.3971 1.4337 0.8171 0.9438 1.3628 1.4028 2.1785 0.7708 3.9823 0.6893 2.0257 1.1543 1.1954 1.5017 1.1458 0.9163 1.4270 lignoceroyl sphingomyelin (d18:1/24:0) SM 18:1;O2/24:0 0.9889 1.0253 1.0947 1.2444 0.8851 1.3743 1.0183 0.9715 1.2435 1.7568 1.0950 0.8416 0.6676 0.8227 1.5130 1.4423 0.6990 0.9265 1.2686 1 0.8615 1.1837 1.1455 0.6817 0.8453 1.3556 0.9298 1.2344 1.1939 0.9768 0.6629 0.8547 1.1242 0.8961 0.8040 1.1412 0.9234 1.4603 0.6153 0.7741 0.9872 1.2601 1.1651 0.8319 1.1657 1.1869 1.4238 0.8600 0.9182 0.9333 1.1421 0.8301 0.7568 0.8914 1.0126 1.4213 1.0987 1.3482 1.8430 1.7386 1.1357 0.9674 0.9869 1.2961 1.1020 0.8006 0.7877 0.6518 0.7607 0.9566 1.1922 1.2823 0.9123 1.1028 0.7788 linoleamide (18:2n6) Linoleamide 0.0092 0.6260 0.9694 0.9508 0.4721 0.6750 2.7077 1.8891 2.2115 1.4272 1.0598 1.3169 0.8864 0.2806 0.3320 1.2122 1.9562 1.5473 0.7982 1.4260 1.1959 1.9414 0.9658 1.3232 1.1115 0.4147 1.9744 1.0837 0.2110 0.6587 0.0859 1.1102 1 1.5777 1.5647 0.6444 0.5022 1.8149 1.7783 0.6633 0.9753 1.0666 0.4293 0.3974 0.9004 0.8156 0.8120 1.0760 0.2969 2.4084 3.1021 1.6897 2.3770 1.9827 2.1072 1.1532 0.7776 0.3726 1.9011 2.5240 1.0845 0.6628 1.8196 0.4619 0.5595 0.6418 3.2104 0.1887 0.7685 2.1371 0.2687 0.1752 0.3828 0.2730 1.4379 linoleate (18:2n6) Linoleic acid 1.2469 1.2577 1.1651 1.2308 1.3026 1.2406 1.6642 1.5951 0.9101 1.3315 0.9922 0.8648 1.2119 1.2501 1.1955 1.5823 1.2343 1.1194 0.9885 1.1879 1.4339 0.9422 1.4140 1.1296 1.4082 1.3071 0.5156 0.9310 1 1.2891 1.5637 0.8365 1.2271 1.6000 1.7100 0.5141 0.5021 0.7012 1.0947 1.1619 0.7718 0.8415 1.7520 0.8597 0.8139 0.7386 0.9158 0.4450 1.0657 0.8593 1.0365 1.1636 0.6375 1.4909 1.2464 0.8066 1.1527 1.0644 0.9623 0.9393 0.8026 0.8487 0.6764 0.6960 1.0009 0.8884 0.8018 0.9019 0.4982 0.6161 0.8435 0.5124 0.7681 0.7453 0.6535 linolenate [alpha or gamma; (18:3n3 or 6)] Octadecatrienoic acid 1.4280 1.1334 1.8359 1.4331 1.5569 1.2123 1.8614 1.7377 0.8155 1.0514 1.0220 1 1.1995 0.9810 1.2693 2.0247 1.3534 1.2333 0.8896 1.2237 1.9313 0.9101 1.4500 0.7797 1.6737 1.1750 0.5296 1.1427 1.1626 1.7901 1.4760 0.7937 1.3372 2.0016 2.5152 0.5167 0.4029 0.8518 1.5297 1.2626 0.5329 0.7377 2.5599 1.2594 0.8608 0.6933 0.8912 0.3818 1.2284 0.8886 0.9763 1.2174 0.5891 1.5868 1.5066 0.8615 0.9735 1.0295 0.7121 0.8280 0.6361 0.9600 0.6017 0.5720 0.4219 0.7694 1.0297 0.8912 0.3074 0.7608 0.7694 0.5799 0.7191 0.8989 0.6414 linolenoylcarnitine (C18:3)* CAR 18:3 0.5894 0.7521 1.1851 0.7606 0.7428 1.2933 0.6906 1.4831 0.7624 0.8575 0.8070 0.8536 1.1876 0.7691 1.6519 0.7086 0.9597 1.1216 1.0956 0.8657 1.2555 0.6896 1 0.5670 0.7894 0.4488 0.4634 1.0124 0.8384 0.9138 0.8764 1.0879 0.9209 1.4392 0.9650 0.7979 0.3770 0.8517 1.0547 0.6214 0.6484 0.5106 1.1316 1.6161 1.6064 1.2546 1.0273 2.0023 1.4534 1.0322 1.2286 1.1907 0.9923 2.0909 1.9412 0.9087 1.1017 1.6986 0.7613 1.4173 0.9593 1.6908 0.6011 1.1766 0.9659 1.1433 1.0682 0.9654 1.0499 1.7101 0.5365 1.9369 1.1906 1.3762 1.1041 linoleoyl-arachidonoyl-glycerol (18:2/20:4) [1]* DG 18:2_20:4 1.0819 1.0656 1.1290 0.6895 0.7693 1.4807 1.3065 0.7436 0.6591 1.1412 1.4061 1.3038 0.9540 0.3854 0.9254 0.5597 0.7233 1 1.2149 0.6015 0.4346 0.8415 0.7899 1.1243 0.8576 2.8142 1.0508 3.0178 1.1899 0.6463 4.6379 0.5419 0.9757 0.7284 0.9213 0.2950 0.5416 1.3491 0.6185 0.7001 1.4377 0.9272 1.0384 0.9775 0.5640 1.0077 0.7480 0.6917 1.2058 1.1592 3.7465 2.9806 0.6534 1.0760 1.9845 2.3143 1.0312 1.1009 1.7404 1.3537 2.5969 1.0278 0.5578 1.7934 1.0197 0.8128 0.4593 1.1672 0.4533 1.1236 1.1264 0.7496 0.8592 0.5028 0.4957 linoleoyl-arachidonoyl-glycerol (18:2/20:4) [2]* DG 18:2_20:4 0.9060 0.9930 1.1438 0.7143 0.8757 1.6666 1.2745 0.6800 0.8608 1.1522 1.6692 1.4176 0.9173 0.2795 0.9155 0.7331 0.7423 1.5255 1.2182 0.5491 0.5313 1.0272 0.8050 1.0732 0.8726 2.7975 1.1432 2.9051 1.5832 0.7155 4.4801 0.6290 0.9734 0.7159 1 0.3378 0.5281 1.1876 0.5602 0.5861 1.3711 0.8524 0.8628 0.9703 0.6690 1.3104 0.8038 0.6987 1.1399 1.2847 4.3981 2.8686 0.6895 1.1327 2.1076 3.0150 0.9172 1.4412 2.0603 1.5611 2.7549 1.0535 0.6983 1.8580 1.2221 0.7521 0.4831 1.1824 0.6207 1.3976 1.3279 1.1094 1.0632 0.5017 0.5939 linoleoylcarnitine (C18:2)* CAR 18:2 0.5503 0.8868 0.9797 0.7474 0.7239 1.0202 0.9033 1.3354 0.7992 1.5219 0.9125 0.7526 1.0244 1.0081 1.6902 0.8630 1.1131 1.0243 1.2501 0.7107 0.9550 0.6280 0.8126 0.7577 0.9004 0.7058 0.5648 1.0184 0.7713 0.8574 0.7687 1.1297 1.0768 1.3674 1.1173 0.8726 0.4221 0.7769 1 0.5752 0.8021 0.5639 1.0070 1.2728 1.2266 1.3937 0.9647 1.8110 1.3311 0.9589 1.1688 1.1984 1.0610 2.4221 2.1091 0.8244 1.0077 1.8622 0.8298 1.8027 1.2072 1.4677 0.6901 1.4711 1.5575 1.1103 0.9473 1.0195 0.8977 1.3603 0.5739 1.2794 1.3909 0.8280 0.9096 linoleoylcholine* alpha-Linoleoylcholine 0.5981 0.3006 1.4970 0.7850 0.4883 2.0168 1.1277 1.1131 1.7540 1.9466 1.2496 0.7549 1.2146 0.9637 1.4706 1.1617 0.4426 0.6038 0.3460 3.8469 2.0819 2.1514 0.7936 1.0778 0.5922 0.2548 1.0523 1.4832 0.0877 1.4612 0.7392 1.1522 1.0198 0.4350 0.3187 0.6659 1 1.3659 2.0600 0.2949 1.0807 0.9843 1.3989 0.2815 0.4255 1.5332 1.9301 1.0260 1.2121 1.0408 0.5784 0.6833 2.3572 1.8385 1.6693 1.2914 1.2904 0.1404 0.3513 1.5492 0.8626 0.3302 0.6807 1.2738 0.9536 0.7654 1.3020 0.4835 1.1292 0.2682 0.5216 0.7581 0.2573 0.1868 0.2444 linoleoyl-docosahexaenoyl-glycerol (18:2/22:6) [1]* DG 18:2_22:6 1.4085 1.5722 2.5324 0.6799 0.6915 1.4407 1.5389 1.0545 0.8360 0.2169 3.7407 1 1.0064 0.5183 0.6517 0.7208 0.9888 0.8811 1.9237 0.6206 0.4539 0.9004 0.5056 1.4816 0.4091 2.2590 2.2614 4.2304 2.7296 0.8318 3.6296 0.3548 0.7601 0.8306 1.3703 0.1310 0.8192 2.9670 0.8576 2.0223 1.4221 1.0672 1.1410 0.5177 0.3367 2.5891 1.4803 0.6299 1.6388 0.7446 1.5293 0.7446 0.3678 0.1363 1.0447 2.1901 0.9491 1.0254 1.4470 0.5989 2.5293 0.9918 1.2499 2.1499 0.3422 0.5663 1.1001 1.7999 0.6791 1.1814 1.0766 1.4956 0.4064 0.2102 0.7268 linoleoyl-docosahexaenoyl-glycerol (18:2/22:6) [2]* DG 18:2_22:6 1.3820 1.1297 3.1843 0.6189 0.3572 1.6923 1.2635 0.8093 0.8425 0.1706 3.5758 1.0626 0.7329 0.5346 0.4606 0.8187 0.7656 1.4106 1.6496 1.1453 0.2807 1.4572 0.6803 1.4256 0.4578 2.3141 1.8643 3.4521 3.5626 0.7857 3.3769 0.3672 0.6031 0.8062 1.3622 0.3893 0.7528 2.5312 1.0020 1.4123 1.3055 1.0302 0.8780 0.6963 0.3523 3.0204 1.1796 0.9480 1.2588 0.6792 1.1335 1.3130 0.5639 0.3685 0.8557 2.1992 0.6468 1.3913 2.1908 1 2.1008 1.0198 1.1345 1.7400 0.4836 0.5744 0.7260 1.1023 0.6438 0.5899 0.9808 1.0846 0.4506 0.5101 0.6475 linoleoyl ethanolamide Linoleoyl-EA 1.0305 0.4833 1.0433 1.1233 1.3334 1.8538 3.3267 0.2270 0.9179 1.7648 1.4092 0.9901 1.1762 0.4632 1.5733 1.4573 0.9672 0.9271 1.2650 0.2270 0.9909 0.3442 0.7981 0.7670 1.3939 1.0324 0.9795 0.6994 0.9317 1.3137 1.5525 0.4000 0.8356 0.9076 1.2908 0.6882 0.2559 0.7981 1.3247 0.7816 0.9837 0.2270 0.5424 0.6056 1.1515 0.8433 0.7517 1.1261 1.1124 1.0754 0.8639 1.3184 0.8590 2.1191 1.6099 0.8770 0.2270 1.3140 1.3790 1.2939 1.8873 1.6335 0.4720 0.9757 0.8254 1.0967 1.0973 1.2776 0.2270 1.7723 0.3843 0.8495 1.0091 0.7301 0.2270 linoleoyl-linolenoyl-glycerol (18:2/18:3) [1]* DG 18:2_18:3 2.0385 1.9760 3.2856 0.3284 0.7506 0.8110 1.2837 1.6464 0.3896 0.2348 1.4594 3.0153 1.0342 0.8199 0.4903 0.2628 1.0150 0.4985 1.7922 0.5187 0.6099 0.7712 0.8703 0.4135 0.5806 0.6342 0.8510 6.3479 1.2451 0.3234 7.0347 0.4597 0.8460 1.0190 0.7022 0.3587 0.7179 4.7385 0.9116 1.1813 0.3180 1.2839 1.2326 1.9974 1.4811 1.7205 3.5670 2.1517 6.1242 1.6962 3.4633 1.4401 0.8957 0.8929 1.9068 1.8139 0.8746 1.3522 0.6198 1.0632 1.9789 0.3907 0.3267 1 0.2906 1.6129 1.6222 1.5822 0.3679 3.2209 1.1023 0.9583 0.8131 0.2741 0.6488 linoleoyl-linolenoyl-glycerol (18:2/18:3) [2]* DG 18:2_18:3 0.9544 1.1174 3.0618 0.5256 0.6735 1.4529 1.1347 1 0.6468 0.6719 1.2223 1.9202 1.1158 0.3842 0.9258 0.4881 0.8206 1.2038 1.4478 0.5961 0.9562 0.7643 0.6098 0.7160 0.6909 0.8072 0.7544 4.0643 1.7315 0.7901 5.3186 0.5334 0.7942 0.5013 0.4408 0.4609 0.4384 1.8241 0.7814 0.6100 1.2419 1.3397 0.8226 1.7117 0.8764 1.6938 1.7440 1.8764 3.1081 2.4510 3.2057 2.4793 0.7470 1.3176 1.4023 1.9075 1.1628 1.5218 0.9036 1.8952 1.6246 0.8338 0.6023 2.0505 0.8441 1.4535 0.7502 1.0658 0.4299 2.4243 1.1323 1.3576 1.7683 0.4393 0.6293 linoleoyl-linoleoyl-glycerol (18:2/18:2) [1]* DG 18:2_18:2 1.4499 1.4153 2.9637 0.3198 0.7205 0.9630 1.1597 1.2552 0.7147 1.0035 1.0754 1.9174 1.7462 0.4200 0.6788 0.2649 1.0496 0.7613 1.2729 0.7360 0.6558 0.7811 0.5997 0.7715 0.9078 1.0507 0.4760 2.7395 1.5547 0.4263 5.2826 0.4566 0.7290 0.9589 0.5791 0.3979 0.5441 1.8645 0.8128 0.9398 1.1151 0.9324 0.9144 1.3714 0.9099 1.6380 1.2621 1.7322 3.1450 1.7985 4.1335 1.7354 0.9766 1.5449 1.4810 1.2844 1.0764 1.5620 0.7450 1.3993 1.5682 0.6009 0.4604 1.0793 1.1696 2.0061 0.9261 1.2730 0.3711 2.1920 1 0.8220 0.8984 0.3538 0.5766 L-urobilin L-Urobilin 0.1263 4.7980 0.5083 1.1975 0.9014 0.1263 0.1263 0.1263 0.6978 1.2046 2.3127 0.1263 0.2226 0.8690 0.6825 2.6865 1.6350 0.2524 0.1263 0.1263 1.2061 1.9077 0.1263 0.1263 0.1263 2.6204 0.1263 0.1263 0.1263 0.1263 3.1731 0.1263 0.2460 0.1263 0.1263 0.1263 1.6801 0.1263 0.7768 0.1263 0.8020 0.1263 0.1263 3.1268 0.1263 0.6809 1 0.2879 2.0470 0.1263 1.7297 0.5742 1.0458 0.5552 5.0926 0.1263 0.1263 0.1263 3.6813 0.5096 0.7851 0.1263 0.1263 0.2339 0.1263 0.3404 0.1263 3.7036 1.8061 0.3668 0.1263 0.1263 1.4073 0.3562 3.0455 lysine Lysine 0.9270 0.7302 0.7766 1.1718 0.9076 0.9536 0.8402 1.0128 0.9435 0.7824 0.9217 0.9622 0.7758 0.8847 0.5576 0.8770 0.8663 1.0080 0.8660 1.0917 0.5467 1.1805 0.8846 0.8371 0.6285 1.0455 1.2969 1.0835 1.1475 1.0124 1.0408 0.6914 1.0883 0.7277 0.8366 0.8418 0.8223 0.7377 0.9220 1.2159 1 0.9948 0.6829 1.0449 0.9849 1.1601 1.0194 1.1624 1.0660 1.0650 1.1214 1.0677 1.1916 1.2016 1.1303 1.0111 1.2164 1.2561 0.8093 1.1905 0.8310 1.1183 1.1514 0.9925 0.6596 0.7737 0.7960 1.1185 1.1968 1.1182 1.1442 1.1423 1.2232 0.8548 1.2583 malate Malic acid 1 1.0221 1.0937 0.7944 0.8836 0.9271 1.0083 1.1209 1.1930 0.9702 1.1334 0.6264 0.8489 1.2324 1.4374 1.3329 1.0422 1.1675 0.8311 0.9846 1.3726 0.9595 0.8917 1.0226 1.1718 1.2075 0.8312 0.8904 0.9299 0.8155 1.1913 0.9310 0.8511 0.6437 2.1032 1.3326 0.7486 0.7849 1.1621 1.2326 0.7481 1.1984 1.3276 0.9416 1.0320 0.9360 0.8543 0.9314 1.2054 1.2682 0.9818 1.0802 1.1521 1.2933 1.4993 0.8879 0.9193 1.0480 0.8267 1.1472 0.7901 1.0475 1.0484 0.9174 1.0432 0.9834 1.0378 0.8438 1.2995 0.6742 0.7042 0.6642 0.8110 0.7291 1.2063 maleate Maleic acid 0.7707 1.4075 1.1847 0.7923 1.1618 1.2173 0.7319 0.6726 0.7318 1.3562 0.8273 0.8301 1.0996 0.9911 1.6020 1.2202 1.2451 1.0998 1.1599 0.9842 1.7677 1.1354 0.9324 0.8704 0.9721 0.8493 0.8254 1.2603 1.3098 0.7780 1.7470 0.7174 0.9294 0.7211 1.0972 1.0672 0.9243 1.0324 0.9325 1.4540 0.7088 0.8720 0.9051 1.2595 0.9925 0.9264 1 0.9382 0.9966 0.9798 1.4622 1.0937 0.9202 1.2028 1.0670 1.0049 0.7553 2.7887 1.4076 1.3757 0.9103 0.8118 1.0918 0.9426 1.8144 1.3978 1.2995 0.9350 1.0223 1.2727 1.0564 0.7835 0.9955 0.8887 1.0507 malonylcarnitine CAR DC3:0 1.2280 1.0160 1.1048 0.7988 1.0210 1 1.4049 0.4807 0.7910 1.7033 1.0918 0.8664 1.0820 0.4828 1.2305 1.0397 0.9195 0.9898 0.6985 1.1400 1.0887 0.4493 1.0429 0.9160 0.7007 0.8131 0.5875 1.0684 0.7357 0.9331 1.9322 0.5137 0.7339 0.8831 0.6581 0.8461 1.2070 1.0374 1.0141 0.7024 0.8089 0.9922 0.8333 0.8911 1.0065 1.7288 0.8390 0.9310 1.4453 1.0388 1.6431 1.4085 2.6496 1.1194 0.9317 1.2037 0.5217 1.4372 0.8253 1.4935 0.7018 0.9161 1.1622 1.5059 1.0231 1.2203 0.9934 1.0556 0.4013 1.4922 0.8018 0.7664 1.3080 1.0178 0.6754 maltose Maltose 0.1480 0.5559 1.6212 1.0366 2.2018 1.4467 1.4826 1.4094 1.2788 1.8412 2.2530 1.0814 0.6564 0.7846 2.2718 1.5611 1.1752 0.4582 0.1480 0.1480 2.1923 2.4112 0.6501 2.4253 3.8699 0.3166 1.0329 0.1480 0.1480 1.0928 2.8798 0.1480 0.7959 0.7989 0.6558 1.6357 0.4552 0.9671 0.4564 0.1480 3.5355 0.5364 0.7678 0.1480 1.0475 0.4451 1.4016 0.9090 1.1525 1.2853 1.2659 1.0980 0.1480 0.1480 0.7709 1.7801 0.8238 0.2700 0.8758 0.5841 0.1480 0.9052 0.7411 0.6312 0.9514 1.7876 0.5354 0.3671 0.2028 0.5379 1.1052 0.1480 1.0564 0.5514 0.5198 maltotetraose Maltotetraose 0.1933 0.1933 0.9833 0.2413 1.6323 1.3537 1.0462 0.6445 1.3414 0.1933 0.6908 1.4449 1.9709 0.3669 0.1933 0.1933 0.7150 0.8080 0.1933 2.0240 2.5420 0.1933 0.1933 0.1933 0.1933 0.1933 0.3009 0.1933 0.1933 0.1933 1.4472 0.1933 0.1933 0.4050 1.2415 0.1933 0.4367 1.3149 0.1933 0.2557 1.8295 1.0179 2.1623 0.1933 0.1933 0.3402 2.3577 0.8048 1.0927 0.8555 0.2073 0.1933 0.1933 0.1933 0.1933 3.1032 0.2695 0.1933 0.1933 1.4876 0.1933 1.5763 0.1933 1.0167 0.1933 0.3555 0.1933 0.1933 0.1933 0.1933 0.3276 0.1933 2.0205 0.2952 0.2300 maltotriose Maltotriose 0.3795 0.7015 0.8977 0.6589 1.3889 1.8340 1.6911 1.6299 0.9894 0.7983 1.0106 1.4010 1.1535 1.0628 1.7888 1.6213 1.2198 1.0235 0.0545 1.3379 2.0220 1.7720 0.8028 1.8291 1.1750 0.2143 0.8920 0.0545 0.1688 0.4087 1.6993 0.0545 0.2036 1.1932 0.9566 0.8014 0.7241 1.2078 0.2347 0.0545 2.7405 1.1291 1.4173 0.7639 0.6755 0.7913 2.1724 1.2237 1.7424 0.8252 0.7309 1.3257 0.0545 0.0545 0.9207 1.7491 1.1321 0.0545 0.5430 1.4393 0.1278 1.7458 0.3858 0.9861 0.7985 1.2102 0.6351 0.7578 0.5878 0.0545 1.3067 0.2799 1.7946 0.6611 0.9644 mannitol/sorbitol Sorbitol 0.7420 1.0764 1.2611 0.6939 0.6602 1.1900 1.2281 0.9370 0.8107 3.5131 0.8931 1.1467 0.8559 1.2792 1.0199 0.8291 1.4713 0.8884 1.0978 1.4134 1.0276 0.7392 1.1692 0.6473 0.8137 1.0238 0.6753 1.8770 1.0100 0.9775 0.6897 0.5456 0.7074 0.5269 0.7687 1.3310 1.2021 1.3207 0.8093 1.0472 0.7170 0.6686 1.1382 1.1141 0.7244 0.8701 4.2500 1.3850 0.8000 1.0535 0.8638 1.0975 1.1794 0.7980 1.3715 4.4402 0.9202 1.1250 0.9168 0.9919 2.1022 0.7582 9.0672 1 3.1740 5.0201 1.1267 0.6716 3.9453 1.0880 0.9044 0.6994 0.6809 0.7203 0.7962 mannose Mannose 0.7282 1.0286 0.7740 0.8048 1.3576 1.1868 1.1756 0.6567 0.8530 0.7537 1.0226 1.1493 1.1213 0.6053 0.9852 0.6869 0.9138 1.1201 1 0.8800 0.8777 1.0521 1.0339 1.1758 1.3002 1.2543 1.2740 0.7080 0.8334 0.8931 0.6519 0.8162 0.9740 0.8586 0.9042 0.5879 0.8509 0.6237 1.1571 1.0859 1.0315 0.7050 1.0370 1.0052 0.9121 1.0330 1.1059 1.1631 1.2065 0.9270 1.0819 0.9191 0.7547 0.7890 0.9095 1.0327 0.8057 1 1.2288 1.0727 0.9270 1.1316 0.8714 1.2251 1.1328 0.8618 0.8997 0.9744 1.0425 1.0314 1.4586 1.0533 0.8018 1.0788 1.0193 margarate (17:0) Margaric acid 1.0265 0.9047 1.0450 1.1851 1.4821 0.8744 1.9766 1.2863 0.9592 0.6711 1.0628 0.7121 0.8438 1.0199 0.9863 1.4939 0.9135 1.8032 0.8061 1.1764 1.0765 1.3608 1.3369 1.0951 1.6034 1.1133 0.6116 0.7489 0.9902 1.1703 2.0135 0.7723 1.1771 1.2241 1.4980 0.4486 0.7229 0.4074 0.9748 0.9968 0.6028 0.6031 1.1182 0.8000 0.9659 0.9587 1.0354 0.4928 1.0998 0.8675 1.0269 1.1982 0.6821 1.7604 1.5496 1.0474 0.8413 1 1.0543 0.8123 1.0721 0.7710 1.0286 0.7042 0.6057 1.0625 0.5379 1.1445 0.7295 0.5297 0.9527 0.5145 0.9407 1.0924 1.2314 margaroylcarnitine* CAR 17:0 0.5218 0.7832 0.9117 0.8743 1.0721 0.8715 0.8891 1.1313 0.9764 0.3758 0.7506 0.7118 0.9353 1.0663 0.9481 1.1514 0.9467 1.6986 1.0134 1.4287 0.6972 1.4377 1.0158 0.7931 1.4078 0.5385 0.7566 0.6188 0.6481 0.9872 1.1237 1.1246 1.5397 0.7893 1.4835 0.4397 0.6703 0.3123 0.8039 0.7292 0.5832 0.8444 1.2308 0.8410 1.8057 1.7730 0.9464 0.8754 1.2481 0.9382 1.5047 1.3009 1.4536 1.6774 1.8438 1.4755 1.0215 1.4888 0.8204 1.3083 1 1.2973 1.4234 1.0513 0.8695 1.6014 0.2111 1.4416 1.5405 0.6359 0.9110 1.0887 1.3704 1.3911 1.5546 mead acid (20:3n9) ETrE(5Z,8Z,11Z) 1.0331 0.7191 0.6981 0.9398 1.3628 1.1472 1.5700 0.5049 1.1499 0.7024 0.7489 0.7283 1.1194 0.4459 0.7332 1.1088 1.0731 2.1182 0.3655 1.1164 1.3099 1.1232 1.7099 1.6085 1.1727 1 0.6504 0.6212 1.0557 1.2347 1.6771 0.5414 0.8839 1.2012 2.8205 0.3280 0.7938 0.4279 1.1704 0.9751 0.8794 0.8012 1.4738 0.4828 1.0519 0.5992 0.9078 0.3720 0.8039 0.8022 1.5291 1.5163 0.8468 1.0919 1.3103 1.0003 0.6030 0.6831 0.7389 1.3050 1.0984 1.0510 0.6237 1.6011 0.8795 0.5239 0.2728 1.6303 0.7704 0.3261 1.0396 0.6153 1.0056 1.1711 1.3265 methionine Methionine 0.9627 0.9577 0.8547 1.0863 0.6766 0.7933 1.0288 1.0634 1.0511 1.0487 1.0443 0.8604 0.8526 0.9425 0.6339 1.0863 0.9267 0.9063 0.8097 1.0393 0.8340 1.1126 0.8660 0.8104 0.8282 0.9975 1.1246 0.9612 1.0350 1.1391 0.9668 0.8284 0.8307 0.4729 0.9850 0.8386 0.8477 0.7193 1.2328 1.0066 0.9892 1.0433 0.9313 1.0261 1.3987 1.0732 0.9987 1.2361 1.1239 1.2212 0.9650 1.2488 1.1898 0.9432 1.3331 1.0901 1.1560 1 0.9049 1.1730 1.0671 1.1888 1.0714 1.1056 0.9807 1.1921 0.9450 0.9138 1.0093 1.2224 0.9984 1.0282 1.3461 0.9816 1.3021 methionine sulfone Methionine sulfone 0.8483 0.8544 0.8974 1.0972 1.1348 1.1059 1.5310 0.9558 1.1444 2.6466 1.2227 0.8552 1.3717 0.7747 0.8808 0.8135 0.6833 0.7321 0.4915 1.0208 1.0866 0.5444 1.1757 1.0550 1.0716 0.6030 0.6873 1.3002 1.6245 0.6759 0.8605 0.9380 0.6038 2.0894 0.8564 1.6444 1.2041 1.0443 1.1940 0.7443 0.9350 1.6426 0.9147 0.6482 0.8460 1.2799 1.4204 1.2953 1.0062 1.0327 0.9314 1.1350 0.7406 1.0326 1 1.3920 0.8396 1.6654 0.9721 0.7479 0.7782 1.1903 2.0181 0.8130 1.9965 0.8662 1.2070 0.6060 0.9394 0.5434 1.3965 0.7857 0.9767 1.2115 1.1776 methionine sulfoxide Methionine sulfoxide 1.1439 1.0327 1.2955 1.0169 0.7609 0.9631 1.5540 1.1128 1.2503 1.2916 1.1761 0.9734 1 0.7901 0.5768 0.8583 0.7547 1.0474 0.8049 1.0092 0.8887 0.8711 0.9621 0.8070 0.7171 1.1723 1.0606 1.0848 1.0123 0.9699 0.9117 0.7034 0.8339 0.6239 1.0791 0.8016 1.0221 1.0113 0.9642 1.2355 1.3521 1.2019 1.0703 0.9830 1.0756 1.0961 0.7813 1.0394 1.0409 0.9983 0.9129 0.9362 1.0234 0.8990 0.9385 1.0947 1.1401 0.8186 0.9113 0.7659 0.9273 0.9682 0.8931 1.0860 2.8252 1.2944 1.3497 0.9513 1.2699 0.8922 0.7864 0.9807 1.0239 1.0420 1.1161 methyl-4-hydroxybenzoate sulfate Methyl-4-hydroxybenzoate sulfate 5.6515 0.0107 5.9398 0.3429 0.8679 3.6082 8.5352 0.8972 2.4294 0.9451 4.1399 1.2449 0.0107 0.1989 3.9180 22.4977 5.7242 1.5425 1.3039 1 0.9043 12.6827 2.9590 0.3007 0.1950 7.2723 32.3331 8.6007 0.2069 2.3901 3.3636 18.8147 0.0169 0.4605 7.0580 2.1848 1.8197 1.6274 1.3526 2.3376 0.4977 0.1801 3.6345 5.3112 0.0860 15.4042 0.0601 0.1340 0.0153 0.1345 0.1003 0.0107 0.4078 5.1345 0.8501 0.1012 0.2465 0.1797 0.5491 8.3060 0.1881 7.4397 1.9982 0.0502 3.1924 0.1960 6.8206 0.2085 0.3720 0.4471 0.5401 3.7354 0.0396 0.1306 0.2256 methyl glucopyranoside (alpha + beta) Methyl glucose 0.5762 2.4813 3.2788 0.6839 24.4898 1.0794 4.8111 3.3579 2.9172 2.6732 1.3408 0.5231 0.8460 18.2837 1.1008 0.7753 6.8186 4.8194 0.3377 1.7622 6.7030 0.3372 0.8507 1.9418 0.3702 0.1559 0.3005 2.4328 1.3984 0.1559 0.5599 0.6007 0.6846 1.1983 1.1104 2.4245 5.7270 1.9467 0.4626 2.7452 1.0011 4.5833 18.4848 1.2360 0.3885 0.5646 0.6076 0.6238 0.3002 0.6572 2.0612 1.9662 4.7649 0.4762 0.3318 0.9989 0.3073 0.9440 0.1559 0.5936 0.6455 0.5155 0.7848 2.9056 2.0338 1.1431 3.9784 0.8284 0.7863 0.5735 0.1559 0.8353 0.4482 0.9217 3.1492 methyl indole-3-acetate Indole-3-methyl acetate 0.3071 0.7031 4.3191 1.0063 1.1917 0.5656 1.1159 0.3071 0.8055 1.1149 1.7605 0.3071 0.6536 0.3071 0.9767 0.3071 1.1062 0.5171 0.9937 0.9438 0.3970 0.7797 0.7736 0.8855 0.3698 0.9659 0.4524 0.9077 0.6507 1.0090 0.9587 1.0866 0.5821 0.9146 1.2539 0.8187 1.1690 1.7300 0.5928 0.8772 0.6983 1.2697 0.5320 2.4164 0.7521 1.4757 1.8739 1.4620 1.5400 1.4219 1.1343 0.3071 1.0861 1.1210 1.9778 1.0680 1.9005 0.5918 0.9727 1.2025 1.3290 0.5617 0.8851 0.7354 1.4785 1.3215 1.7518 0.5957 1.6114 1.6975 2.0963 0.7523 0.7010 1.2759 5.5529 methylmalonate (MMA) Methylmalonic acid 0.9057 0.0600 0.9213 0.5477 1.2481 0.0600 0.3584 0.0600 1.2587 1.5410 0.6988 1.0467 1.1952 0.0600 1.0575 0.8091 1.3806 1.1174 0.7557 0.0600 1.8646 0.8089 0.0600 0.0600 0.4562 0.5483 0.7320 0.0600 0.1893 0.7946 1.1032 0.0600 1.0944 0.0600 1.6206 1.4001 0.8492 0.4647 0.9272 0.0600 0.8255 0.0600 0.0600 1.2210 0.9394 1.1794 1.4999 1.2052 1.0878 1.1624 1.9801 1.1229 1.7383 0.9714 1.1979 1.1489 0.0600 0.5165 0.8569 0.5021 0.0600 0.1554 0.8045 0.7541 1.9124 1.0140 1 0.7540 0.0600 3.1738 0.0600 0.8205 2.2929 0.8548 1.5589 methylsuccinate Methylsuccinic acid 1.1327 1.4747 0.7959 0.5412 0.7857 1.5305 0.7918 0.9438 0.9122 1.8884 0.8727 0.9585 0.5673 1.1430 0.8233 1.5944 0.8860 1.2625 1.2861 0.9185 1.2008 0.8837 1.9777 0.5499 0.6653 0.6020 0.6032 1.4787 1.4424 0.8838 0.7536 1.4683 0.9058 1.1142 1.0563 1.1044 0.9343 0.8440 0.8210 0.8592 0.6875 1.1039 1.8641 1.0133 0.9122 0.9077 1.7281 1.0612 0.7421 1.2746 0.8935 0.9067 1.3371 1.0663 1.1929 0.8355 1.9117 1.2492 1.2877 1.5250 1.2745 1.1815 0.8522 1 1.3884 0.9318 1.8739 1.0062 1.3242 0.8596 1.1069 0.8398 0.6455 1.1210 0.6919 myo-inositol Myo-inositol 0.5348 1.5023 0.6367 0.4245 0.4364 1.4380 1.7556 1.5070 0.7884 0.8000 0.5596 1.0531 1.3474 1.6851 0.6618 1.2507 0.8385 1.6971 0.7459 1.6876 1.0869 0.4157 1.2340 1.3325 0.3791 0.5517 0.5328 1.9945 1.2912 0.4914 0.5354 1.0598 0.4575 1.2806 0.9021 0.7331 0.9518 1.7047 0.6766 1.5700 0.5957 1.5175 1.1131 0.9738 0.3617 1.3922 1.2877 1 1.2644 0.7386 0.5875 1.3079 0.7663 0.6985 1.2672 0.7127 1.1339 0.3603 0.5041 1.4497 0.8899 1.2638 0.5693 1.6155 1.0488 0.6640 1.3499 1.1674 1.2510 0.4173 1.4132 0.9445 1.2098 0.6618 1.4925 myristate (14:0) Myristic acid 1.2614 1.5742 1.3942 1.0792 1.5838 0.9363 1.5153 1.3391 1.4618 0.6466 0.8476 1.0126 1.3366 1.3360 0.9446 2.0549 1.2645 2.3592 0.7096 1.8716 1.6685 1.0620 1.6893 1.2601 1.5862 1.2307 0.5213 0.7102 1.1975 1.7986 1.6320 0.7135 1.0717 0.8247 3.0906 0.4338 0.6697 0.5121 1.3501 1.5298 0.4521 0.9630 2.8559 0.6708 0.7927 0.6648 0.7014 0.2939 0.9912 0.6377 0.8750 1.1313 0.8467 1.4784 1.3729 1 1.2032 1.0851 0.8752 0.5682 0.7355 0.7681 1.0109 0.5611 0.5456 0.6648 0.2585 1.0160 0.4455 0.3582 0.7822 0.4227 0.6287 0.6363 1.3938 myristoleate (14:1n5) Myristoleic acid 1.7520 1.6135 1.3133 1.2709 1.8373 1 1.1357 1.4668 2.1812 1.2296 0.7084 1.7848 2.4888 1.8241 0.8558 2.0333 1.4366 2.3808 0.6341 1.9641 2.3588 1.1746 1.5776 1.1867 1.6206 1.8254 0.3186 0.5052 1.0868 3.9386 1.2176 1.4334 0.8540 1.0523 4.8399 0.3758 0.7088 0.5398 2.0989 1.3274 0.5235 1.3388 4.4940 0.7718 1.2077 0.6442 0.6906 0.2204 0.8417 0.7323 0.9621 1.1066 0.9092 1.3134 1.0136 0.8890 0.7592 0.9121 1.1806 0.7944 0.3552 0.6466 0.9773 0.5179 0.3704 0.3817 0.3198 0.8580 0.5877 0.2162 0.5815 0.3431 0.5062 0.8793 0.9636 myristoleoylcarnitine (C14:1)* CAR 14:1 0.9994 1.4578 0.3878 0.7090 1.0743 0.6677 1.0689 2.1147 1.1405 1.5419 0.7754 0.5450 2.5112 1.1319 0.9782 0.8144 0.7998 1.1137 0.4407 1.4689 0.9511 1.1679 1.0106 0.7831 0.9618 1.1631 0.2623 0.3917 0.5595 0.7942 0.9441 1.7953 1 2.0222 1.7608 0.3714 0.5097 0.2757 1.4893 1.1267 0.3308 0.8376 1.6709 0.6348 1.6777 1.0280 0.6174 0.8360 1.2298 1.1858 1.2878 0.9870 1.2111 1.3820 1.1865 0.7360 1.0458 1.3839 1.1375 1 0.5354 1.2628 0.8526 0.8942 1.4982 0.8402 0.8081 0.8244 1.3339 0.4468 0.5156 0.9631 1.1852 2.6654 1.2121 myristoylcarnitine (C14) CAR 14:0 0.8131 1.2496 0.7511 0.5995 1.1222 0.6752 0.8949 1.3663 1.2125 0.9260 0.7044 0.6399 1.4244 1.0023 0.8114 0.9543 0.9719 1.4967 0.6568 1.5731 0.8194 1.3985 1.0821 1 1.0549 0.9649 0.4917 0.5210 0.6447 0.7628 1.2037 1.2321 0.9471 1.1553 1.7877 0.4712 0.5462 0.3172 1.2541 0.9087 0.4078 0.6635 1.4149 0.9223 1.7011 1.2477 0.5314 0.8059 1.2667 0.8714 1.2884 0.9020 1.4429 1.6536 1.5164 1.1149 1.2634 1.4608 0.9797 1.0644 0.8349 1.3899 1.0215 0.8951 1.1333 0.8797 0.2530 1.1151 1.3740 0.5451 0.6829 1.0873 1.0840 1.9048 1.7435 myristoyl dihydrosphingomyelin (d18:0/14:0)* SM 18:0;O2/14:0 1.1385 1.2352 1.1469 1.2031 1.2071 1.2846 1.2942 0.8076 1.3432 0.5849 1.2387 0.8041 1.0751 0.9878 1.0730 1.1194 0.5470 1.2188 1.1851 1.2718 0.7785 1.0562 0.9789 0.9826 0.5225 1.1159 0.7331 0.6613 0.6190 1.9476 0.9431 0.9824 1.0601 0.4508 1.4463 1 1.1499 1.3839 0.8128 1.0309 0.7374 1.2103 1.4294 0.7307 0.8105 0.6441 1.2703 0.7337 1.2556 0.5567 0.6898 0.6824 0.9057 0.9180 0.8394 1.6543 1.1959 0.9387 1.1630 1.0312 0.9746 0.8144 1.4800 1.1289 1.0888 0.8471 0.7958 0.9457 1.0826 0.6929 1.5149 1.0899 0.5796 0.9391 0.8488 N1-Methyl-2-pyridone-5-carboxamide N1-Methyl-2-pyridone-5-carboxamide 0.7561 1 0.5368 1.5621 1.0097 1.6327 1.1753 0.3981 0.9714 0.9530 1.1915 0.6593 0.7072 0.4363 0.6483 0.9482 0.7639 0.8471 0.6047 1.0707 0.4783 1.3087 1.1716 0.7316 0.4705 0.5396 0.6684 1.4905 1.1329 1.4014 1.6393 0.7656 1.2878 0.7922 0.3853 0.5790 0.8264 0.9066 1.1003 0.9311 0.6747 0.9113 0.5303 0.8398 0.7836 0.4475 1.9125 1.6195 1.5890 0.7773 1.7868 1.3876 1.7075 1.1371 1.2834 1.6829 1.3235 0.9032 1.5354 1.3942 1.3483 1.4286 1.3125 0.8819 0.3405 0.7049 1.2737 1.1160 1.2857 0.8122 1.9202 1.1649 1.1106 1.7802 1.3104 N1-Methyl-4-pyridone-3-carboxamide N1-Methyl-4-pyridone-3-carboxamide 0.6408 0.8470 0.4447 1.1385 0.9698 1.7371 1.3865 0.2589 1.0055 1 0.8241 0.7470 0.7178 0.3927 0.5515 0.8955 0.5466 0.8009 0.5314 1.0102 0.4260 1.2807 1.1050 0.5769 0.4605 0.7142 0.7807 1.3043 1.1408 1.5345 1.3628 0.7930 1.2123 0.8487 0.3379 0.5284 0.5847 0.6266 1.1157 0.9283 0.5503 1.1048 0.7553 0.7754 0.6940 0.4264 1.8859 1.6901 1.5447 0.7350 1.5386 1.0906 1.9807 1.2007 1.4866 1.4137 1.6345 1.2845 1.5172 1.2833 1.0569 1.4722 1.4797 0.7871 0.3557 0.7227 1.2739 1.5046 1.5835 0.6269 1.8373 1.2020 0.9643 1.7077 1.3469 N1-methyladenosine 1-Methyladenosine 0.9267 0.8843 0.9877 0.9674 1.0351 1.0311 0.9372 0.7657 1.1125 1.3635 1.1128 0.7870 0.9805 1.0302 0.9364 0.7995 0.7022 1.0017 0.8261 0.9861 0.9362 0.9334 0.7912 0.8530 0.8831 0.8097 1.0222 1.1813 0.9949 1.3274 1.0842 0.8111 0.9936 0.7316 1.0203 1.2404 1 0.8209 1.0419 0.8929 0.8625 0.9611 0.7750 1.0598 1.0465 1.5963 1.0797 1.3483 0.9229 1.0811 1.2410 0.8775 1.2790 1.2362 1.2218 1.2499 0.9055 1.1532 1.2203 1.0309 0.8260 1.0664 1.1101 0.9922 1.2042 1.1968 1.0206 0.9567 0.8037 1.1473 0.9545 1.1181 0.9261 1.0275 1.4764 N1-methylinosine 1-Methylinosine 0.8210 0.9823 1.0282 0.6568 0.8838 1.1161 1.3887 0.7217 1.2890 1.1046 1.4872 0.8290 0.7887 0.5125 1.3922 0.9376 0.7581 1.1162 0.8302 0.7831 0.8244 0.6981 0.9183 0.7982 0.7349 0.8448 0.8892 1.3318 0.8725 0.9892 1.1795 0.6335 1.0137 0.6324 1.2357 0.9496 0.8309 1.0140 1.4400 0.9085 0.6686 1.0168 0.7323 0.6983 1.3350 1.3992 1.3322 1.5886 1.2223 1.2607 1.1193 1.1542 1.0125 1.1951 1.3094 1.4010 0.8448 0.9905 1.4126 1.1221 0.7199 0.8419 1.2937 1.1842 1.5458 0.9345 1.1470 1.1188 0.9826 1 1.1015 1.0325 0.8049 0.8156 1.2242 N1_N12-diacetylspermine N1,N12-Diacetylspermine 0.7372 0.4929 0.4929 1.4824 0.4929 0.9765 0.4929 0.4929 0.4929 0.4929 1.2988 0.4929 0.9322 0.4929 0.6202 0.7111 0.4929 0.9345 0.8944 0.9764 0.8145 1.2157 1.3923 1.8961 3.0915 4.0923 1.1842 0.4929 1.2884 1.5653 0.8119 1.9030 0.6728 0.7699 0.7004 0.4929 0.6286 1.4225 1.1370 0.6512 1.3688 1.7484 2.3351 0.4929 0.4929 0.6898 1.6609 0.7216 0.6702 0.9085 1.0509 0.6795 0.4929 0.6714 0.8119 0.4929 0.4929 0.4929 0.7832 2.0464 0.4929 1.3294 2.1896 0.4929 1.1316 0.4929 0.4929 2.1841 0.4929 0.4929 0.4929 0.4929 0.4929 0.4929 1.0235 N-(2-furoyl)glycine 2-Furoylglycine 0.3835 0.3835 0.9174 0.6712 0.3835 1.2142 1.1016 0.3835 0.4459 2.0413 1.7046 0.5591 0.3835 0.3835 1.0215 0.7471 0.9808 0.3835 0.7704 0.5922 1.0255 0.3835 0.8021 1.6171 0.3835 0.4399 0.3835 1.7580 0.3835 0.9651 0.6815 0.3835 0.6796 0.3835 0.3835 1.5742 0.8549 1.7684 0.9778 0.3835 0.3835 0.4988 0.6408 0.3835 0.5501 1.9982 0.9808 1.2485 0.6136 0.9399 0.6289 0.7188 1.4950 0.3835 1.3284 1.9023 1.5013 21.9416 1.5803 0.6581 0.9549 1.0192 0.5719 1.0878 2.8128 2.2779 2.0573 0.8566 0.3835 2.1396 1.4753 2.0438 1.0411 1.4165 0.3835 N2-methylguanosine 2-Methylguanosine 1.4084 0.8582 0.6697 1.5191 1.1018 1.2931 1.8138 0.9260 1.2530 0.7335 1.3472 1.1752 1.0760 0.9977 0.5037 0.9172 0.8588 0.8448 0.8250 0.9761 0.7445 0.6970 0.6576 1.0464 0.9039 1.2997 1.0023 1.0882 1.1094 1.4084 1.4125 1.1450 1.0852 0.9571 0.6995 0.9264 1.3232 0.5037 2.1825 1.1227 1.3613 1.0963 0.5037 0.5631 0.7775 0.7003 0.9667 1.3398 1.0137 0.5937 1.2665 0.6695 0.8809 0.5037 0.9575 1.4295 1.5694 0.6539 1.6954 1.0986 0.5037 0.8563 1.1835 0.8295 0.5037 0.7514 0.5037 0.7064 0.5037 0.5824 1.0730 0.5167 0.7862 1.4131 1.2988 N2_N2-dimethylguanosine N2,N2-Dimethylguanosine 0.8293 1 1.0149 0.7444 1.0457 1.0381 1.3516 0.7616 1.2631 1.2571 1.6555 0.7995 0.8630 0.6643 1.2735 0.8202 0.7905 1.1147 0.9077 0.8717 0.7957 0.8125 0.7839 0.7628 0.8666 0.8327 1.1285 1.0716 0.9626 1.0726 1.1660 0.7733 1.0108 0.7180 1.1603 1.0518 0.9425 1.0020 1.2672 0.8032 0.8103 0.9160 0.7825 0.9016 1.0303 1.2852 1.1214 1.3300 1.0153 1.1078 1.2003 1.0990 1.1283 1.1931 1.3544 1.4044 0.7651 1.2934 1.4131 1.1506 0.8541 0.9061 1.0658 0.9298 1.2459 1.1040 0.9706 0.7945 0.7992 0.9970 0.8810 0.9386 0.7394 0.9133 1.1529 N2_N5-diacetylornithine N2,N5-Diacetylornithine 0.7131 0.9334 1.2135 0.5028 0.4647 1.0008 0.7428 0.6720 0.7200 1.7836 0.8655 0.5446 0.7416 1.1164 1.0941 1.2899 0.4611 0.7347 0.8866 1.3003 1.3214 0.7212 1.1031 0.7296 0.7096 0.9413 0.7928 3.1948 1.1214 0.9467 0.6190 0.8543 1.0246 0.7763 1.8073 1.6438 0.7630 1.2510 0.8799 1.3703 1.0734 1.1343 1.0075 1.0539 1.3583 0.6352 0.8125 0.5544 0.3351 0.7648 0.7229 0.6183 0.9022 1.3888 1.1999 1.1364 1.1653 2.0183 1.0634 1.3455 0.7100 1 1.5388 1.0677 4.9901 1.3613 1.6259 1.2955 1.2446 1.0902 0.8595 1.4015 0.8044 0.7912 0.9101 N4-acetylcytidine N4-Acetylcytidine 0.6504 2.1212 1.7961 0.4275 1.1914 0.4624 2.4534 0.4434 0.5521 0.9780 1.0237 0.4645 1.7827 0.9167 0.8395 1.0453 0.5556 0.6536 0.4786 2.6606 1.0909 0.2496 1.3505 0.8417 0.7969 1.2406 0.2496 1.2389 0.9488 0.4790 1.3582 0.5580 0.6755 0.5754 1.3468 1.1219 0.8663 1.0550 0.5108 0.8506 1.1909 1.2258 1.7764 0.8050 1.1131 1.2234 1.2504 2.1520 1.1267 0.4412 1.0056 0.7807 0.2496 0.9944 0.2496 1.2662 0.6374 1.3948 1.5377 0.8960 2.0817 0.5136 0.7496 1.1110 1.5339 0.5305 0.6872 1.6776 0.7572 1.7048 1.0915 0.9732 1.0754 0.5758 1.1526 N(4)-acetylspermidine 0.8239 0.8952 1.1071 0.7293 1.0177 0.8868 0.6490 0.9752 1.2111 1.8405 1.2458 0.7639 1.0463 0.9416 1.2755 1.0153 1.0238 0.7835 1.1952 0.9352 0.9304 0.9574 0.8365 0.9039 0.7829 0.7713 1.0732 1.2114 0.9552 0.7813 0.8163 0.6175 1.0406 0.5400 1.3587 1.0256 0.8862 0.5251 0.8309 1.0318 0.6727 1.1202 0.8981 1.0347 0.7300 1.4686 1.2227 1.4982 0.9306 1.2720 0.9764 1.4270 1.1385 1.0788 1.2733 1.0405 0.9646 1.2490 1.0733 1.0382 0.7250 0.8657 1.6669 0.9690 1.2767 0.8586 1.2434 0.8125 1.0762 1 0.8225 0.8144 1.1347 1.2673 1.4478 N6-acetyllysine N6-Acetyllysine 0.8873 1.1587 1.2536 0.7139 0.9125 0.9859 0.9121 0.6713 0.7738 0.8522 1.0470 0.8540 0.9028 0.7968 0.7457 0.8724 0.7635 1.2256 0.9146 1.0146 1.0690 1 0.9454 0.8869 0.6248 0.8426 0.8624 1.4989 1.2104 0.9074 0.9484 0.8259 1.0408 0.7585 0.9244 1.2058 1.0910 1.1231 1.0720 1.1215 0.7408 0.9374 0.7684 1.1210 0.9479 1.1861 1.3052 1.3866 1.1765 1.1968 1.2547 1.0557 1.1913 1.0509 1.0640 0.9911 1.0680 1.4021 1.0049 0.9980 0.6992 1.1592 1.2965 0.8457 1.5567 1.2573 1.3624 1.2774 1.1498 0.9086 0.7231 0.9140 1.0002 0.8884 1.2979 N6-carbamoylthreonyladenosine N6-Carbamoyl-L-threonyladenosine 0.8789 1.1299 0.9399 0.7855 0.9232 1.1303 1.1606 0.7109 1.1790 0.9779 1.3696 0.8197 0.9687 0.7173 1.1481 0.9305 0.8051 1.1157 0.7954 0.9963 0.8204 0.8199 1.0540 0.8036 0.9586 0.8529 0.8300 0.9656 1.0929 0.8819 1.1492 0.9555 0.9864 0.8167 1.2255 1.0114 0.8421 0.9921 1.0494 0.8842 0.7678 1.1610 0.9910 0.8286 1.0096 1.5303 1.1860 1.5883 1.1011 1.2146 1.1971 1.0413 1.0926 1.3510 1.1501 1.1497 0.9231 1.2105 1.5386 1.2421 0.8737 1.0669 1.0993 0.8601 1.3415 1.0658 1.0700 0.8219 0.9989 1.1683 0.9315 1.0423 0.8539 1 1.3034 N6-carboxymethyllysine N(6)-Carboxymethyl-lysine 2.0203 1.6351 0.9786 0.8863 0.5226 1.6255 0.8836 0.7182 0.8763 1.4686 0.9772 1.4723 1.1040 1.2123 1.6415 0.9168 2.2430 1.4567 1.3858 1.3253 1.0426 1.5658 1.1240 0.6000 2.1114 0.6710 0.7875 0.6683 0.7675 0.6731 1.0062 0.3624 0.4310 0.3077 0.2633 0.7670 0.6627 0.9486 0.5040 0.4972 0.6945 0.6569 1.0404 1.3991 2.9190 1.6252 1.0671 1.2700 1.3936 0.9628 0.2305 2.0067 0.9083 1.1244 1 1.0606 0.8488 2.0412 1.6732 1.1929 0.8015 1.3061 1.3682 1.2135 0.8607 1.1283 1.5111 0.6783 1.6609 0.5509 1.1549 0.6458 0.6173 0.9640 0.4794 N6-methyladenosine N6-Methyladenosine 0.6538 0.7495 0.6538 1.4989 0.9635 1.2435 1.4321 0.9479 0.6538 0.6538 1.4645 0.7801 0.6761 0.6538 0.6538 0.6538 0.8808 0.8903 0.6538 0.9081 0.8463 0.8412 0.6538 0.9616 0.7410 0.6538 0.7775 1.2577 0.6538 0.6538 0.9134 0.6538 1.7027 0.6538 1.1665 0.8142 0.6821 0.7713 1.1726 0.6538 1.0365 0.7661 0.6538 0.6538 0.6538 1.2028 0.6538 0.8967 0.7232 1.2488 0.9591 1.4186 0.6538 1.7168 0.6538 1.1142 0.6538 0.6538 1.3254 1.1190 1.2466 0.6538 1.3877 0.6538 1.8096 0.6538 0.6538 0.6538 1.4292 0.9429 1.3413 0.6538 0.6538 1.0376 1.1079 N6_N6_N6-trimethyllysine N-6-Trimethyllysine 0.6874 0.7354 0.6245 0.8377 0.9206 1.3215 0.8666 0.8268 1.6451 0.8619 0.8621 0.6622 0.6416 0.6462 0.7582 0.6960 0.6322 0.7815 0.8817 1.4466 0.6051 0.9412 0.5358 0.6078 0.9527 0.7512 3.4478 0.7491 0.9950 1.1489 0.6770 1.9734 1.5690 0.7106 1.1608 1.0191 1.0585 0.9427 1.1911 0.9406 0.7340 0.7448 0.7680 1.1127 1.0438 1.3682 1.2468 1.6829 1.3692 1.5167 1.2905 1.1265 1.8904 1.3319 1.3345 0.9720 1.0945 1.4913 0.9621 1.1031 1 0.8439 1.2377 0.9959 0.9703 1.0533 1.0762 1.1749 1.7356 1.2530 1.0728 1.2771 1.2942 1.7992 1.9785 N6-succinyladenosine Succinyladenosine 0.8630 1.1730 0.8709 1.0070 0.6332 1.5628 1.1865 0.4575 1.1716 1.8838 1.6211 0.9301 1.0277 0.8986 0.7211 1.2430 0.8032 0.9504 0.9650 1.2209 0.9388 0.8546 0.4575 0.4575 0.9299 0.4575 0.4658 0.7577 1.1963 0.7800 1.0834 0.6873 0.9351 0.9371 1.1038 1.3002 1.0119 1.6601 0.7691 0.5622 0.4575 1.4742 0.4575 0.7971 1.0374 1.4484 1.1358 1.2743 0.9969 1.0031 1.2458 0.8352 0.9146 1.2350 1.2470 1.0747 0.8542 1.2002 1.0892 1.0403 0.4575 1.0548 0.8758 0.9088 0.9328 1.2165 1.1561 1.2179 0.6546 1.1730 0.4575 0.7576 0.7481 0.7452 0.8081 N-acetyl-1-methylhistidine* N-Acetyl-3-methylhistidine 0.7561 0.8635 0.7172 1.3005 1.2224 3.9227 0.9888 0.4140 1.1069 1.0586 1.4621 0.1913 0.9283 0.2447 1.8691 0.8666 0.4225 0.8011 2.2355 0.9223 0.6207 1.2975 0.7253 1.6489 1.5570 0.2361 1.4253 1 0.5194 2.4327 0.9467 0.6316 2.0757 0.4645 3.1613 0.9438 0.4897 2.3713 0.9472 1.5734 3.0278 0.3901 0.7834 0.6091 1.5446 1.2851 1.5913 1.3002 0.5782 0.5383 1.6951 0.5204 0.9637 2.4645 2.1546 1.0304 1.9400 1.7917 4.1536 6.4543 0.5920 2.4156 1.2666 0.7930 0.4731 0.5423 0.9533 2.9094 2.6500 1.3313 0.7954 3.4406 0.8089 0.2988 1.0789 N-acetyl-3-methylhistidine* N-Acetyl-3-methylhistidine 0.4646 0.1662 0.1662 0.2989 0.1662 4.4310 0.1662 0.2989 0.4288 1.2927 0.1662 0.1662 0.3572 0.1662 1.5564 0.4567 0.1662 0.5143 1.0337 0.1662 0.1662 0.6680 0.1662 0.1662 1.1824 0.1662 0.8534 0.1662 0.2266 2.6219 0.1662 0.1991 2.0586 0.1662 2.8632 0.5853 0.1662 0.8192 0.1662 1.0905 1.1265 0.1662 0.1662 1.0910 0.3225 0.9481 0.8512 1.0681 0.1662 0.1662 2.1437 0.1662 1.0212 1.0729 0.6176 0.3984 1.2590 0.6956 2.6285 6.2814 0.1662 1.0555 0.5081 0.1662 0.4731 0.1662 1.5708 1.1417 1.0555 0.4698 0.9788 2.0427 0.1662 0.1662 1.1518 N-acetylalanine N-Acetylalanine 0.7070 0.9620 0.9346 0.8701 0.9099 1.2247 1.1157 0.9115 1.1798 0.9884 1.6039 0.9167 0.9688 0.9036 1.3423 0.9265 0.8293 1.1502 0.9403 1.1207 0.8725 0.8459 0.8381 1.0836 1.0458 0.8869 1.0450 1 0.9063 1.0114 1.0639 0.8624 0.9329 0.8301 1.3075 1.0392 0.9220 1.1021 1.0520 1.0500 0.8115 0.9145 1.6852 0.9424 0.8718 1.2700 0.9238 1.1771 1.0620 0.9381 1.0579 1.2128 1.1286 1.2546 1.2706 1.3090 0.9901 1.1649 1.0569 1.2762 1.0314 0.9014 1.1040 0.9910 1.0105 0.8390 1.0097 0.9041 1.0962 0.9906 0.8807 0.9586 0.8679 1.0047 1.1875 N-acetylalliin N-Acetylalliin 0.7269 1.0950 0.4449 0.3107 0.0957 0.3410 0.7541 0.6054 0.0957 0.5413 1.7371 0.0957 0.3671 2.8001 1.5866 0.7382 0.6806 1.0289 2.0586 3.2543 2.2967 1.5525 0.7309 0.1437 4.5906 0.1643 0.8601 5.3142 0.1951 0.7225 0.6177 1.0611 0.5031 0.0957 0.2700 0.6666 1.8724 1.2238 2.8079 0.9588 1.8684 2.1385 0.0957 0.1652 1.5154 0.8377 1.9146 0.8721 0.2112 0.1306 0.3316 0.0957 2.7175 0.6329 0.5998 1.1477 3.0275 1.5798 0.0957 1.9096 1.8261 1.5590 0.9711 11.0418 0.4672 7.8379 0.0957 1.0852 11.2324 10.6236 0.8530 3.3236 2.4285 0.0957 0.0957 N-acetylarginine N-Acetylarginine 0.7216 0.7329 0.9523 1.2888 0.6179 1.9190 0.7214 0.8211 1.0338 0.6573 1.1608 0.5500 0.7834 0.6608 0.9486 1.6543 0.5883 0.7459 1.4368 1.1032 0.7337 1.3091 1.2084 0.7756 0.5404 0.4287 1.2811 1.1336 0.7305 1.7057 0.8861 0.7568 1.3168 0.3839 0.9159 1.2290 0.6133 1.3766 1.0865 0.9675 1.8846 0.5052 1.1603 0.7295 0.9224 1.1458 1.0506 0.9646 0.9142 1 0.7397 0.7959 0.9196 1.2878 1.6871 1.0658 1.5368 1.2047 1.9849 2.6271 0.8970 1.4894 1.0593 1.4003 0.6968 1.0200 1.4486 1.7951 1.2548 1.5042 0.8838 1.9411 0.8890 0.2836 1.0710 N-acetylaspartate (NAA) N-Acetylaspartic acid 1.0435 1.0803 1.1388 0.9505 1.0019 1.0229 0.8396 1.2419 1.1676 1.2129 1.1826 0.7581 0.9696 1.1107 0.8659 0.9290 0.8220 0.9670 1.0665 1.0347 1.0336 0.9617 0.8887 0.7268 0.8321 1.1962 0.6712 0.8795 1.5202 0.9359 0.8069 1.0378 1.0141 0.9677 1.2174 1.0238 1.1100 1 0.8174 1.2272 1.3511 1.1057 1.1700 1.1357 0.9320 1.1880 0.7762 0.8717 1.0163 1.0642 1.0908 1.0315 1.1656 0.9043 0.7541 0.8308 1.1137 0.8815 0.7851 0.7541 0.6597 0.9069 0.9403 0.8224 1.0163 1.0349 0.9990 0.8978 1.0781 0.6600 0.6653 0.8537 0.8557 1.0282 1.0186 N-acetyl-aspartyl-glutamate (NAAG) N-Acetyl-Asp-Glu 1.3336 1.1810 1.2254 1.3689 0.6653 0.5959 0.8265 1.2999 1.8037 0.8576 0.9139 0.4798 1.1885 1.4713 1.2189 1.6176 0.9698 1 0.4505 0.9213 1.1601 1.4613 0.9108 0.8188 0.9703 1.0426 0.8640 1.1481 0.9735 3.1797 0.8825 0.4772 0.6047 0.3755 0.9191 1.4937 1.2719 1.2524 0.9683 0.9524 0.5763 1.8551 0.5900 1.2755 0.8771 1.2884 1.4070 1.0664 0.8471 1.3663 1.7659 1.5406 0.9957 2.0616 0.3851 1.0178 0.7756 0.3165 0.3657 0.5434 0.9134 0.6758 0.7272 1.0094 0.8065 1.1292 1.2121 0.3165 0.4273 1.7541 0.3165 1.1397 1.0481 1.0398 1.0347 N-acetyl-beta-alanine N-Acetyl-beta-alanine 0.6226 0.7117 1.0313 0.7214 0.9551 1 0.7009 0.8088 1.5298 1.0712 0.8057 1.2085 0.9676 0.8271 0.9641 0.7160 0.6441 1.2743 0.8323 1.1565 1.1429 0.9737 0.9869 0.9001 0.8974 0.8355 0.7802 1.6257 0.9144 1.1143 2.2424 0.7158 0.6806 0.8418 1.0063 1.2001 1.3904 1.2796 0.6061 1.3542 0.9445 1.0331 1.4822 0.8280 1.2327 0.8491 1.8331 1.6536 0.9616 1.4587 1.3078 1.1661 1.1337 1.4256 0.7642 1.7605 1.0547 1.1309 0.8759 1.1755 0.9307 0.9763 1.1412 1.1199 0.7753 1.3702 1.8168 0.9928 1.3055 1.0311 0.9138 1.2724 0.8117 0.9834 1.2906 N-acetyl-cadaverine N-Acetylcadaverine 1.5369 0.7797 0.7087 0.6924 0.8544 3.6371 0.4136 0.4456 0.4790 0.3677 0.8045 0.3677 0.9934 0.3677 0.8807 0.4662 0.8565 1.5207 0.6160 1.2293 0.3677 0.3677 1.3635 3.2829 2.2681 0.9226 2.3361 0.5599 0.3716 1.5588 0.6065 0.9130 0.8877 0.8793 2.1741 0.7075 0.4246 1.0066 2.1768 1.9282 0.4933 0.3903 0.6289 0.5759 11.8331 0.5037 1.6990 0.8474 1.7283 0.7611 15.3321 1.4267 2.1518 3.4773 2.8548 11.4327 0.3677 0.3703 4.7110 6.9898 2.1246 0.9576 1.9475 1.9518 0.3677 0.9658 0.3677 2.0680 1.6759 11.4879 0.7545 1.5124 3.0176 3.1952 5.4416 N-acetylcarnosine N-Acetylcarnosine 0.7542 1.1729 0.5185 0.7064 0.3980 0.7804 0.9419 1.1039 1.0653 0.5521 0.9382 0.3469 0.3152 0.6904 0.6213 0.4127 0.5934 0.8231 1 0.7760 0.8305 0.6467 0.8385 0.7957 0.6802 0.4526 0.8083 0.8329 0.8239 0.7485 0.7264 0.7616 1.0971 0.6907 1.0488 0.9865 1.0298 1.0137 0.9469 0.8256 0.6587 0.8136 0.4966 0.8105 1.6408 1.4302 2.2745 2.2716 2.1537 1.7583 1.3099 1.8392 1.3335 1.4521 1.6422 1.6632 1.0750 1.4049 2.3518 1.7455 1.4627 1.5107 2.0308 1.1191 1.1001 1.4114 2.3463 2.2539 1.3300 1.3775 1.1202 1.3869 0.7975 1.4501 2.3536 N-acetylcitrulline N-Acetylcitrulline 0.8423 0.5706 0.7752 1.3038 0.1878 4.7798 1.2080 0.1878 0.4271 0.4730 1.0387 0.6021 0.4238 0.1878 0.6400 2.0682 0.1878 0.1878 3.4655 0.7934 0.4516 2.2285 0.4912 0.6380 0.7182 0.1878 0.8952 1.4039 0.2708 1.9461 1.6644 0.3131 1.3694 0.1878 1.1644 0.5506 0.3260 1.8484 0.9806 1.0389 2.2805 0.2450 0.8606 0.5909 1.4698 0.5845 1.1453 0.8477 0.6941 0.1878 0.4347 0.1878 0.5355 1 4.3423 1.9075 3.4972 1.8718 6.9273 3.3828 0.8751 3.1417 0.5299 1.3001 0.1878 1.6256 3.2184 1.4084 1.8071 2.6371 0.5801 2.4265 0.7534 0.1878 2.1271 N-acetylglucosamine/N-acetylgalactosamine N-Acetylhexosamine 0.8776 1.1559 1.0741 0.9295 0.9620 1.0766 1.2810 0.9642 0.8285 1.0779 1.3392 1.2175 0.9420 0.8852 1.2603 0.8155 0.8516 1.0067 0.9436 1.1707 1.0349 0.8879 0.9999 1.1997 0.8006 0.7649 0.7674 1.0051 0.8966 0.9294 1.2819 0.9128 1 0.7905 0.8787 0.8763 1.0347 1.4819 1.1254 0.8705 0.9525 1.8134 1.0493 0.8919 0.8429 1.0693 1.1848 1.2751 1.2320 1.1070 1.1094 1.0917 0.8783 1.0283 1.3252 1.0794 0.8261 0.8990 1.0988 1.1628 1.0322 0.7737 0.6867 0.9707 1.2297 1.0860 1.0698 0.8573 0.7738 1.1414 0.7948 0.8058 0.7342 0.8717 1.1950 N-acetylglucosaminylasparagine Aspartylglycosamine 0.9704 1.0488 0.8894 0.3796 0.2599 0.8529 0.9813 0.7343 1.0443 0.8692 1.7994 0.9751 1.8822 1.6925 2.0780 0.8347 0.9232 1.3790 1.3998 1.9164 1.4219 1.2640 1.0299 0.9287 0.2599 0.5867 0.6970 0.8495 1.2663 0.2599 1.3103 0.8827 1.0194 0.2599 0.7910 0.7338 0.5244 1 0.2923 0.5095 1.1171 0.4779 0.8814 1.4406 0.6951 0.8332 1.4568 1.0081 1.0855 0.9054 1.2623 1.1197 1.0190 1.0066 1.7250 1.8072 1.2354 2.8633 1.7519 1.5501 0.7210 0.6249 1.7337 1.8275 0.2599 0.5324 0.9325 1.1190 0.7258 0.8753 1.0581 0.3704 1.2346 1 0.8548 N-acetylglutamate N-Acetylglutamic acid 1.0246 0.8451 0.7208 1.3670 1.0065 0.9693 1.0486 1.2833 1.0648 1.3794 1.6159 0.8454 0.9094 1.0532 1.4622 1.8388 1.3443 0.7528 1.3414 1.0342 1.3080 1.1020 1.1037 0.7068 1.2361 0.9136 1.1688 1.0356 0.9603 1.2982 1.7393 1.0023 0.8766 0.7085 1.8603 0.7316 0.6964 1.3389 0.9455 0.9004 1.0213 0.8934 1.3110 0.7659 1.0123 0.6515 0.6295 0.3401 0.7201 0.9416 1.5642 0.8918 0.9946 0.9943 1.4221 1.0248 0.8265 0.9180 0.9252 2.1042 1.0864 0.8136 0.6118 0.8984 1.1713 0.9932 0.7307 1.0666 0.5414 1.4931 1 0.7431 0.9539 0.8159 1.0353 N-acetylglutamine N-Acetylglutamine 0.6808 0.7904 1.3111 2.1443 1.0103 1.4822 0.8735 0.5756 0.7534 1.3388 2.2516 0.4931 1 0.5790 1.4170 1.7569 0.4627 0.5624 1.4455 0.9319 1.4035 1.4288 0.6429 0.5282 0.7829 0.3241 0.7641 0.9700 0.3398 2.0201 1.4656 0.7361 1.7862 0.3186 1.4358 1.3168 1.0681 0.8359 1.1730 0.7802 1.2563 0.5598 0.9686 0.7845 1.5359 0.7744 1.4913 0.9778 1.0840 0.7210 0.8518 0.9385 1.2895 1.9200 1.4913 1.1689 1.2122 1.4272 2.3402 2.5993 0.6298 1.3078 0.8149 0.6748 0.9214 1.1578 1.1962 1.0294 1.0322 1.7822 0.6136 1.4721 0.8715 0.5568 0.3365 N-acetylglycine N-Acetylglycine 1.3590 0.7364 1.1716 0.9296 3.4528 1.0113 0.5969 1.3769 0.7644 1.6469 1.7191 0.7287 1.1821 0.4760 1.5293 1.5199 1.5156 1.2471 0.9974 0.8122 0.8216 2.5240 1.4628 0.7379 0.9777 1.0203 0.4549 1.0563 1.1076 0.9062 1.0913 2.5984 2.5591 0.7679 1.7154 0.7143 0.7417 0.7421 1.7659 0.9342 0.5379 1.3544 1.3897 0.8193 1.4767 1.0630 0.9264 0.7656 0.5689 1.6143 3.0520 2.6646 1.7726 1.1063 0.6279 0.6758 0.7158 0.8867 0.5217 1.1923 0.6603 0.5234 2.3054 0.6291 1 1.4621 2.8250 0.9387 2.1260 0.5067 0.5520 0.5185 0.6722 2.2016 0.7306 N-acetylhistidine N-Acetylhistidine 1.3555 1.3485 0.8769 1.1536 1.1141 1.1598 1.0996 0.6504 3.2269 2.8386 1.3969 1.0332 0.8684 1.3502 1.3503 0.9926 0.8127 0.7665 1.6159 1.4445 1.0471 0.3856 1.1529 0.7927 0.4884 0.7656 0.5960 0.9490 1.2477 1.1007 1.4086 0.6874 0.6174 0.7023 1.3633 0.7086 0.7456 1.6872 1.0815 0.8659 1.4770 1 1.8431 1.4757 1.0606 0.6809 1.1838 0.6253 0.9607 1.3256 0.9622 0.4916 0.9775 0.8791 0.9005 0.7698 0.7172 1.1375 1.5494 1.5983 0.6244 0.8288 0.4858 0.9966 1.0681 1.3866 0.6365 1.0376 4.5582 0.9851 0.9471 1.1008 1.5721 0.2649 0.8374 N-acetylisoleucine N-Acetylisoleucine 0.8814 0.8560 1.0329 1.1063 1.0814 1.2282 0.8095 0.6558 0.9269 1.0460 1.3702 0.8368 0.9122 0.5036 0.9526 1.2797 0.5036 0.9506 0.8984 0.7473 1.0463 0.9947 0.8345 1.0232 1.2003 0.8089 1.0053 1.4714 0.7474 1.1509 1.3028 0.9147 0.8281 0.8209 1.1186 0.8896 0.6519 0.9441 0.8212 0.8525 0.8424 0.7390 1.1658 1.2834 0.9079 1.1876 0.8236 1.4137 0.9210 0.8843 0.9540 1.2214 1.1141 1.3688 1.4974 1.6199 0.8430 1.2750 1.2240 1.5427 0.6576 1.0377 1.3565 1.2475 1.2682 1.1712 1.4265 0.9176 0.9416 1.4580 1.3200 0.8898 1.0819 0.9436 1.1979 N-acetylkynurenine (2) N-Acetylkynurenine 0.2002 0.3026 0.8892 1.6169 0.9660 1.1096 0.6035 0.3543 0.8842 0.2344 0.4151 0.1774 0.7175 0.2342 2.6056 0.7382 0.1774 0.5847 1.2343 0.4165 0.8908 0.4751 0.6808 1.0108 2.3063 0.4247 2.8514 0.9989 0.2321 2.5333 1.0246 0.1774 0.8367 0.2258 0.7610 2.3549 0.3705 1.0011 0.8414 1.2204 1.9556 0.2410 0.1774 1.1890 1.6772 0.7465 1.6918 1.5654 0.8386 0.7895 0.6091 0.4590 1.0521 1.2056 1.6342 2.2610 1.6498 1.6045 5.9674 7.1673 0.1774 3.1616 0.8767 1.1045 0.6413 1.0064 1.9243 1.8571 2.4914 2.7197 1.3384 2.8328 0.7866 0.1774 2.2089 N-acetylleucine N-Acetylleucine 0.9458 0.9673 1.1094 0.9838 0.6183 1.2421 1.0504 0.6947 0.8668 0.9723 1.3465 0.6381 0.6334 0.7041 0.7080 1.4725 0.5888 1.1402 1.0518 0.9038 0.8839 1.4722 0.8367 0.8328 0.9837 0.6025 0.7261 1.7027 0.8551 1.1465 1.7150 0.7092 0.8106 0.7783 0.9643 0.9575 0.6056 1.0915 0.7465 1.0915 0.9846 0.6579 1 0.9628 1.1257 0.9978 1.1122 1.3773 0.8095 0.8395 1.0008 0.8702 1.0188 1.2203 1.5173 1.5524 1.2446 1.5982 1.7064 2.4078 0.7872 1.4344 1.0961 1.0546 0.9945 1.0287 1.5553 1.2835 1.0760 1.4015 1.1137 1.5594 1.1322 0.5774 1.1820 N-acetylmethionine N-Acetylmethionine 0.9403 1.1322 0.9979 0.7665 1.0730 1.1046 1.3171 0.7722 1.1243 0.9099 1.4996 1.0445 0.8023 0.8809 1.1405 1.2181 0.7850 1.0814 0.9104 1.3471 1.0545 0.8388 1.0350 1.3194 1.1963 0.7737 0.8551 1.1967 0.9869 0.8607 1.1392 1.0920 0.9099 0.6284 0.7932 1.0126 0.8925 0.8169 1.3338 0.9745 0.7913 1 2.1569 1.0156 0.9642 1.0897 0.9448 1.3817 0.9513 1.0484 0.9817 1.0557 1.1194 1.0244 1.0161 1.2176 0.7983 1.1874 1.2359 1.0539 0.6499 0.9038 1.1759 0.9881 0.8527 1.2176 1.0022 0.8222 0.5988 0.9889 0.5137 0.7615 0.9673 0.8990 1.2422 N-acetylneuraminate N-Acetylneuraminic acid 0.7721 1.1677 0.9086 1 0.8476 1.1335 1.1818 0.9369 1.3528 1.1821 1.2922 1.1493 0.8908 1.1930 1.3783 1.6356 0.7480 0.9850 0.6594 1.2511 0.8344 3.3729 0.7120 1.4609 0.9296 1.0016 1.3776 0.9548 1.0780 0.8235 1.5852 0.7670 0.5547 1.1337 1.0808 0.9373 0.8442 0.9017 0.8241 0.7147 3.9737 1.3038 1.1273 1.3945 0.7561 1.3533 1.7505 1.1187 1.0497 1.0471 1.0441 1.1510 0.7757 0.9855 0.9774 1.1196 0.6929 0.8903 1.0215 1.6791 1.0573 1.3687 0.9049 1.2069 0.9753 0.8930 0.9411 0.8697 0.7469 0.9977 0.7242 0.9329 0.8262 0.7400 1.0472 N-acetylphenylalanine N-Acetylphenylalanine 0.9349 0.7870 1.1769 1.0880 0.5970 1.1060 1.1405 0.5935 0.8458 0.7773 0.9339 0.4964 0.7239 0.6942 1.2732 1.0475 0.5421 0.7857 1.3945 0.8232 0.7579 0.6447 0.8338 0.8772 1.0294 0.4914 1.0625 1.0653 0.9209 1.0468 1.4470 0.5280 0.7842 0.3851 1.2997 1.0074 0.6692 0.9792 0.8581 1.1566 0.8689 0.6640 0.7219 1.0282 1.2218 0.8432 1.2170 1.3125 1.2739 1.2779 0.9010 0.5892 0.7504 0.8173 1.3721 1.0681 1.5133 1.4153 3.7031 3.7292 0.7164 1.4154 1.0846 1.1489 0.9839 1 1.6018 1.2939 1.0357 1.7946 0.7862 1.0952 1.2690 0.7193 1.3780 N-acetylputrescine N-Acetylputrescine 1.3044 1.1666 1.3989 0.7054 0.8404 1.0724 0.9074 1.0503 1.3911 1.3236 1.2636 0.6658 0.9981 0.8750 1.6779 1.0410 0.8597 1.2082 0.9134 1.1731 1.0046 0.9132 1.0597 0.6447 0.6564 0.9821 0.7293 1.2136 1.3047 0.9512 1.1210 0.9016 1.3062 0.8785 1.5132 1.1629 1.4073 1.4345 0.9016 1.2549 0.8602 1.1795 0.9075 1.1320 1.0401 0.9933 1.1531 1.1841 1.0385 0.9662 0.8586 0.8605 1.1611 1.2353 1.2708 0.8252 0.8555 1.0148 1.1661 0.9863 0.7998 0.8612 1.0775 1.1692 0.7609 0.9087 0.6868 0.7657 0.7332 1 0.9719 0.8427 0.7338 0.9098 1.1080 N-acetyl-S-allyl-L-cysteine 0.6175 0.7920 0.2139 0.2139 0.2139 0.2139 0.2139 0.2139 0.2139 0.2139 1 0.2139 0.2139 0.9740 0.6159 0.6332 0.8250 0.2139 1.1157 1.5969 0.7106 2.1481 0.2139 0.2139 4.1837 0.2139 0.6664 0.9668 0.2139 0.2139 0.2139 1.0965 0.2139 0.2139 0.2139 0.2801 0.5717 0.6707 0.9811 1.0036 0.7118 1.0709 0.2139 0.2139 0.7160 0.2139 0.9354 0.2139 0.2139 0.2139 0.2139 0.2139 0.2139 0.2139 0.5597 0.2139 3.4771 2.3489 0.2139 1.6476 1.9886 1.5120 0.5803 6.6774 0.2139 9.1743 0.2139 1.0498 3.9176 3.3394 0.2139 1.9851 3.0326 0.2139 0.2139 N-acetylserine N-Acetylserine 0.7561 1.3262 1.0343 0.7853 0.8986 1.1561 1.1607 0.8234 1.1060 1.0444 1.2849 0.7993 1.0010 0.8733 1.0428 0.9237 0.7623 1.1219 0.9210 1.2066 1.1076 0.8969 0.8909 1.1766 0.9779 0.7603 0.8683 1.0865 0.9460 1 0.8727 0.8188 0.9446 0.8063 1.0533 1.1216 0.8513 0.9973 1.1465 0.9546 0.7648 1.1604 1.7918 1.0458 0.8981 1.2740 0.9752 1.3393 1.0347 0.9860 1.1004 1.1729 1.1861 1.1868 1.1819 1.0462 0.8569 1.0306 1.0710 1.0606 0.8406 1.0006 0.9935 1.0616 1.0541 0.9957 1.1314 0.9370 0.9267 0.9497 0.6961 0.9282 0.9350 0.9245 1.2193 N-acetyltaurine N-Acetyltaurine 0.8081 0.8687 1.1032 0.7023 1.0294 1.0540 0.9616 0.7607 1.1474 1.2329 1.0921 0.9205 1.1359 0.6172 1.1218 1.0311 0.8264 0.8247 0.7648 1.0583 1.1283 0.7458 0.8724 1.1016 0.7302 1.0419 0.5022 1.0421 0.7785 0.9141 3.1835 0.7667 0.7797 0.7339 1.1097 0.9088 1.0577 1.1909 1.2775 0.8422 0.8856 1.2081 1.0057 0.8836 0.9887 1.1240 1.3761 1.6565 0.8765 1.2320 1.1707 1.1359 1.1049 0.9886 1 0.7904 1.0616 1.0892 1.1248 2.1230 0.7939 0.7976 1.0108 0.8641 1.4316 1.6371 1.1806 1.1295 0.7591 0.9905 0.4874 0.9614 0.9382 0.8012 0.8794 N-acetylthreonine N-Acetylthreonine 0.7365 0.9913 1.1368 0.7689 0.8018 1.0815 1.8002 0.6543 1.2617 0.9630 1.5774 0.7689 1.0162 0.7243 0.9023 0.7782 0.7609 1.1728 0.7839 1.1167 1.1446 0.7343 0.7971 1.2268 0.7889 0.8223 1.1179 1.3403 0.9860 0.9557 1 0.7746 0.9473 0.7046 0.9955 0.7362 0.8977 1.2271 1.1064 0.8224 0.8199 1.0152 1.4693 0.8390 0.9147 1.4242 1.0775 1.2052 1.0836 1.2175 1.2835 1.1716 1.4232 1.0974 1.3066 1.2750 0.8521 1.1986 1.3309 1.2337 0.8631 0.9639 1.1012 1.2828 1.0618 0.8689 1.3903 0.9322 1.0072 0.8722 0.7335 0.8379 1.0701 0.9066 1.5321 N-acetyltryptophan N-Acetyl-tryptophan 1.0224 0.7522 1.1431 1.0327 0.7372 0.5363 0.9492 0.5707 1 0.7239 0.6027 0.7905 0.7784 0.9131 1.6697 0.9011 0.6872 0.7854 1.2143 0.9253 0.6981 0.5755 0.7642 0.5287 1.3103 0.6391 0.9308 1.5311 1.0964 1.0203 1.2123 0.5251 0.5769 0.3665 1.1007 1.4347 1.0340 1.0090 0.9934 1.1099 0.6260 0.7451 0.4515 1.3130 1.5166 1.1883 1.6859 1.5566 1.8216 1.3120 1.3752 0.8477 0.7695 0.7148 0.9956 1.6182 1.2754 1.6852 2.5380 2.2035 0.9123 1.2815 1.2449 0.9712 0.7732 1.3918 0.8569 1.2285 0.9298 2.0929 1.2271 1.0593 1.8290 0.6220 2.2849 N-acetyltyrosine N-Acetyltyrosine 0.8271 0.8030 1.0151 1.0754 0.7694 0.9305 1.1968 0.1610 0.6904 0.5679 1.0798 0.7383 0.5055 0.5901 1.3573 1.3899 0.5692 0.8728 1.8211 0.7274 1.1000 0.7035 0.9555 0.7361 0.7660 0.5887 1.0714 1.3173 0.9020 1.4764 1.4911 0.1610 0.7431 0.1610 1.2727 0.6730 0.3463 1.0613 0.7620 0.9980 0.8789 0.6777 1.0020 1.2376 1.2777 0.9662 1.3958 1.0180 1.4356 0.8560 0.9770 0.7573 0.6950 0.8945 1.4553 1.3253 1.4404 1.4028 4.6909 4.3889 0.7896 1.5602 0.9220 1.1242 0.5836 1.1646 1.2056 1.4787 1.2214 2.2568 1.0134 1.6715 1.0111 0.1610 0.9550 N-acetylvaline N-Acetylvaline 0.9053 0.9965 0.9307 0.8523 0.9813 1.0540 0.9788 0.8025 1.1521 0.9558 1.1163 0.8148 0.9265 0.8860 0.8540 1.0134 0.7948 1.0916 0.8072 1.0889 0.8419 1.0050 0.9227 1.0287 0.8616 0.7548 0.8458 1.1801 1.0965 0.9096 0.9738 0.8059 0.9374 0.7977 1.0829 1.1358 0.8778 0.8631 0.9251 1.0800 0.9212 1.0815 1.2956 0.9198 0.9592 1.1341 1.0627 1.1043 1.0863 1.0488 1.0648 0.9800 1.1494 1.1311 1.0345 1.3377 0.8552 1.1948 1.0143 1.2084 0.9521 0.8649 1.0896 1.0547 0.9524 1.0999 1.2289 1.0855 0.8871 1.0897 1.0315 0.9884 1 1.0527 1.0991 N-alpha-acetylornithine N-Acetylornithine 0.9630 0.8049 1.4744 1.0588 0.8824 0.8265 0.8536 0.7800 1.3165 2.2978 1.0771 0.9389 0.6909 0.8147 1.0106 0.8176 0.7509 1.1424 1.2628 1.0272 0.8466 0.6269 0.6646 0.3792 0.4268 1.1491 1.1358 1.1375 1.3188 1.1451 1.1524 0.3501 0.9791 0.4451 1 1.9530 0.8136 0.5893 0.6683 1.1170 1.1871 0.8115 0.8319 1.1722 0.8101 1.1226 1.0336 1.1521 0.7452 0.9423 1.3762 0.9443 1.1628 1.0565 1.1723 1.2331 0.7753 1.9488 1.4834 0.9931 0.5209 0.8223 1.1739 0.9607 4.7537 1.5851 1.2874 1.2095 0.8428 1.1533 0.7507 0.9488 1.3493 1.1279 0.4663 naproxen Naproxen 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 N-behenoyl-hexadecanoylsphingosine (d16:1/22:0)* 0.9579 0.7234 1.0661 0.9738 1.1725 0.8466 1.3658 0.8319 1.3547 0.8045 1.0234 1.2290 0.8233 0.7896 1.0294 0.9975 0.5901 1.4488 1.2694 0.5440 0.9415 1.1709 0.5449 1.0045 1.0127 1.2792 1.5999 0.9804 1 1.1027 1.9815 0.5762 1.0270 0.7152 0.6722 0.8353 0.8326 1.0242 0.9897 0.6502 0.9494 1.0641 0.6950 0.9927 0.8852 1.2396 1.3004 0.9785 1.2183 0.9521 1.8987 1.0286 0.8021 0.7566 0.9236 2.2913 0.6554 1.3120 1.6997 1.2795 0.8331 0.6952 1.0771 1.0614 0.8169 1.4396 1.3150 1.1071 0.6399 1.6070 1.5422 1.1442 0.9998 0.7057 1.5695 N-behenoyl-sphingadienine (d18:2/22:0)* Cer 18:2;O2/22:0 0.7596 0.4612 0.6612 0.9450 1.0430 0.8747 1.1191 0.8029 1.0532 1.2306 1.0495 1.1873 0.9211 1.0022 1.0245 1.5913 0.7597 1.1987 1.2971 0.4823 1.1871 1.1410 0.5985 0.8581 1.1455 0.8232 1.3693 0.8211 0.9025 0.9445 2.0564 0.5946 1.0541 0.6218 0.6620 1.1295 0.5175 0.7721 0.9802 0.5095 0.8586 1.3435 0.5666 1.0893 0.8785 1.1037 0.9863 0.8505 1.0268 1 1.7192 1.0392 0.6803 0.7058 1.0218 1.5774 0.9283 1.5198 1.5583 1.3193 0.8366 0.7422 1.0652 1.1641 0.8474 1.5188 1.1157 0.8263 0.5628 1.8010 1.3124 1.1556 0.9480 0.6655 1.4231 N-delta-acetylornithine N(5)-Acetyl-ornithine 0.5728 0.6004 2.0077 0.5218 0.8319 0.7153 1.0510 1.5906 1.5538 6.8364 0.9516 1.0964 1.1424 1.9089 0.8981 0.5143 0.7281 1.5600 0.2871 2.1392 2.0586 0.2932 1 0.5540 0.3966 1.3898 0.4082 4.8906 1.0660 0.4474 0.6244 0.4240 0.6601 0.9046 1.6233 3.4926 2.1416 0.6358 1.0636 1.7892 0.3761 1.5075 0.4632 0.9359 0.8657 1.2093 2.0774 1.6966 0.6776 2.1702 1.8398 1.4993 1.9900 1.1081 0.6504 1.5205 0.4671 1.6287 0.4914 0.4091 0.7266 0.6996 3.7082 2.0765 27.9362 3.4728 1.6995 0.8376 0.8836 0.5792 0.9823 0.5515 0.9375 2.2093 1.1691 nervonoylcarnitine (C24:1)* CAR 24:1 0.8289 0.7917 0.7558 0.7598 0.9139 0.8134 0.9771 1.6555 1.0928 0.7365 0.7298 0.9582 0.9526 1.4473 0.9282 1.0903 0.9503 1.3010 0.7442 1.1213 1.1881 1.1909 1.1647 0.8640 0.9160 0.6646 0.5830 0.7045 0.7927 0.9442 1.2179 0.9061 1.5173 0.9107 2.0554 1.3847 0.8707 0.8169 0.9623 1.2874 0.8661 0.9463 1.2480 0.7729 1.1009 2.2092 0.8101 1 1.7908 0.8087 1.9870 1.0002 1.5183 1.2390 1.1943 2.1060 1.5252 1.6006 1.0279 1.5378 0.7696 0.9223 1.2529 1.2486 1.7288 0.9254 1.1714 1.5928 1.8555 0.5581 1.0837 1.3539 1.6257 0.9055 0.7975 N-formylmethionine N-Formylmethionine 0.8175 1.0651 0.9575 0.7067 0.8671 0.9237 1.0724 0.7547 1.1812 1.3429 1.2683 0.8530 0.8721 0.9628 0.9984 1.0642 0.7951 1.1337 0.9134 1.2654 1.1809 1.0373 0.9459 0.9947 0.9752 0.7620 0.6928 1.0530 1.1933 0.8693 0.9627 1.0189 0.9038 0.6764 1.2589 1.2963 0.9716 1.0263 1.1591 1 0.7939 0.9766 1.4955 1.0156 1.0156 1.1510 0.9389 1.3318 0.9602 0.9113 1.0826 1.1559 1.4620 1.0975 1.1336 1.2566 0.9123 0.8054 1.2386 1.0530 0.7916 0.9607 1.1340 0.9176 1.1474 1.0844 1.2891 1.0038 0.8252 1.1127 0.8112 0.8292 0.9816 0.9155 1.2497 N-formylphenylalanine N-Formylphenylalanine 1.1349 0.7757 1.2074 0.8237 1.0280 0.5502 0.7356 0.7016 1.3718 0.8756 1.1844 0.8779 0.9990 0.6864 0.5637 0.9117 0.5212 0.9507 1.0071 0.8440 0.9793 0.8603 1.1179 1.1665 0.9401 2.3189 0.9107 2.0465 2.1227 0.9910 1.1901 0.9434 0.7900 0.6524 1.0082 1.0600 0.8275 0.9162 0.9666 1.2383 1.1803 1.6499 0.6301 1.2623 0.9059 1 0.8158 1.1812 1.0743 0.9437 1.1426 0.7584 1.1724 0.4115 0.8889 1.3191 1.1176 1.4876 2.5655 0.7988 1.0324 1.2691 1.5898 1.0626 1.4023 1.2121 0.9069 0.9022 1.1213 1.0182 0.7484 1.6027 1.1045 1.4449 0.6882 nicotinamide Niacinamide 0.9204 1.0366 1.3148 0.8918 1.0180 1.0678 0.9685 1.1657 1.1693 0.6009 1.0051 0.9269 1.1616 1.6992 2.0712 1.2864 0.9474 0.9894 0.6407 1.4886 1.6796 0.9032 1.2720 1.3290 0.8981 0.3113 0.9648 0.8373 0.8030 1.0179 1.4748 0.5947 1.2302 1.0763 1.0909 1.1347 0.9358 1.6271 0.7771 0.7899 1.4647 1.1928 1.5853 0.8856 1 0.7560 1.5478 1.1568 1.4302 0.9698 0.7124 1.3529 0.5803 0.7940 0.7069 1.5518 0.5987 1.6647 1.3801 0.8933 0.8871 1.1740 0.7333 1.3914 0.7527 0.8463 1.1379 1.1739 0.6879 0.6890 0.9500 1.0218 0.8368 0.7213 0.9628 N-linoleoylglycine N-linoleoylglycine 0.4848 0.4761 1.2283 0.7569 0.4192 2.0499 1.1546 0.9796 0.4192 2.6582 0.8325 0.4192 0.4192 0.4192 1.6817 1.1242 0.5527 0.4192 0.7292 0.4192 1.0962 1.1051 0.4192 0.4192 0.4712 0.4192 0.5047 0.4192 0.4192 0.4192 1.2015 0.4192 1.5365 0.4192 1.8900 0.7557 0.4192 0.4192 0.4192 0.4192 0.4192 0.4192 0.4192 1.5364 1.1162 0.4192 0.8046 1.0204 1.4226 0.6212 0.4192 2.3835 0.7879 0.4192 0.7030 0.4192 0.4707 0.6603 1.8858 1.1098 0.5019 0.8182 0.8826 1.8088 1.6284 1.1258 1.4461 1.5657 0.4192 0.6844 0.4192 0.4192 0.7457 0.5803 0.4192 N-methylpipecolate N-methyl pipecolic acid 4.1461 1.6878 5.8849 0.5628 0.3359 0.5360 0.8716 0.8325 2.1058 6.1126 1.0312 0.8558 1.3772 0.2982 0.8067 0.3836 0.5062 2.0874 0.2814 1.4943 1.1287 1.7704 1 0.5205 0.4930 0.2731 0.8730 1.0764 0.9054 0.9052 0.9801 0.3633 0.7917 0.3855 3.5076 0.7195 1.6195 6.4625 0.3290 3.6258 0.7413 4.3362 1.2804 0.9124 5.6572 0.7737 9.0244 1.0533 1.5519 1.7899 4.8052 0.5736 1.2670 2.9188 1.3769 2.3284 0.9527 1.6447 0.5761 0.4748 0.6180 0.3612 12.1630 0.8950 7.0929 0.9917 6.3182 6.2384 3.4170 1.0295 4.0560 2.6170 0.9544 0.7930 0.3225 N-methylproline N-Methyl-proline 0.4481 0.3680 12.2488 1 0.9502 4.6753 17.2470 0.7299 8.7072 8.1960 9.1327 0.2851 1.8947 2.2383 1.6666 0.5223 0.2601 7.2852 1.4415 0.7577 27.2564 0.5482 0.3528 4.7986 0.7885 0.5097 0.3654 4.9482 0.6156 0.5303 0.3837 1.3462 0.3802 2.3573 1.1088 1.2200 0.3831 1.5397 0.3031 0.4595 0.8635 2.0275 0.5633 0.3712 0.4075 2.1481 1.3449 3.8754 0.5202 5.1872 3.6735 4.7472 8.3807 0.9073 0.4742 0.6184 1.0996 0.6538 1.3786 0.2422 0.3344 4.8283 1.0657 8.0100 2.9997 0.6222 0.9123 0.5145 0.7097 1.1474 2.0133 0.6511 0.6631 1.4863 16.6459 N-methyltaurine N-Methyltaurine 0.1954 0.1954 0.7353 0.1954 0.1954 0.1954 1.3491 1.2053 0.1954 3.8506 1.0920 0.1954 0.1954 0.8705 0.1954 0.1954 0.3284 0.1954 0.1954 3.7217 2.3674 0.1954 0.7413 0.1954 0.1954 0.1954 0.6207 4.6331 2.0633 0.1954 0.1954 0.1954 0.4081 0.1954 0.1954 0.1954 0.3043 2.7115 0.1954 0.5288 0.1954 0.9080 0.1954 1.6076 0.3124 0.1954 0.1954 0.1954 0.1954 7.4155 0.1954 0.1954 6.4230 0.1954 0.1954 0.6365 0.1954 0.1954 0.1954 0.7672 0.2139 0.2927 0.1954 1.4742 0.1954 4.0517 0.1954 0.1954 0.8718 4.9509 0.4826 1.7095 2.0353 0.1954 0.1954 N-monomethylarginine Targinine 0.6628 0.5634 0.7802 0.9534 0.8133 0.8983 0.7023 1.1470 1.0711 0.7417 1.1756 1.2834 0.8783 1.0954 0.4395 1.0847 0.8768 0.8377 0.7141 1.1966 1.0434 1.1829 0.8478 0.5905 0.4762 0.3191 0.6564 0.8506 1.0409 1.3315 1.1439 0.8131 1.1922 0.6075 0.8558 0.8644 0.9715 0.8742 0.7940 1.1386 1 0.9771 1.0763 0.9876 1.0917 1.2310 1.0885 1.0561 0.6894 0.7261 0.6456 1.1441 1.0789 1.1170 1.0334 1.1377 1.0973 1.1496 0.4590 1.2431 0.6624 1.1392 1.0465 0.7900 1.8095 0.8719 0.5816 1.1624 0.4970 1.0903 1.2200 1.1133 1.1608 1.1191 1.3243 N-nervonoyl-sphingadiene (d18:2/24:1)* Cer 18:2;O2/24:1 1.1308 0.6461 0.9112 0.9520 1.3495 0.7747 1.2571 1.0251 1.2085 0.6960 1.2914 1.2738 0.9964 0.7351 0.8560 0.7326 0.9668 1.3396 1.2448 0.6935 0.8465 1.0186 0.5503 1.1479 1.1622 1.2205 1.2489 0.9404 0.8517 1.0340 2.2196 0.7860 1.3946 0.8703 1.2300 0.5793 0.7501 0.8437 1.4815 0.8751 0.9977 0.9989 0.9873 1 1.2389 1.0454 1.1823 0.7501 1.2467 0.8543 1.6332 1.2894 0.9039 0.8617 0.9547 1.1080 0.6849 1.3970 0.7191 1.5794 0.9057 0.6684 1.0657 1.0977 0.7085 1.5928 0.3177 1.5026 0.5300 1.3544 1.2977 1.1590 1.4575 0.9479 1.0129 N-oleoyltaurine N-Oleoyl taurine 1.0851 1.1410 0.9621 0.8854 1.4015 1.1778 0.9846 1.4677 0.9556 1.0305 0.7106 0.7049 1.0634 1.4335 0.8544 1.6556 0.8216 1.2193 0.5296 1.1985 1.2743 1.2282 1.1824 1.2791 0.7940 1.0478 0.3509 0.5769 0.7191 0.2936 1.5995 0.6701 1.2451 1.5790 2.9041 0.8196 0.9461 0.2634 0.9340 1.6688 0.4230 1.0877 1.3823 0.4218 1.0030 0.6377 0.6583 0.7629 1.1046 1.0420 0.8136 2.0549 0.9292 0.7973 1.1963 0.6671 1.3993 0.9771 1.3508 0.9927 0.6546 0.2634 1.1226 1.1567 1.0139 1.2108 1.7491 1.3813 1.0716 0.3349 0.9970 0.6221 0.7709 0.7313 0.8735 nonadecanoate (19:0) Nonadecylic acid 0.9725 1.1738 1.0667 1.2744 1.4868 0.9571 1.3202 1.1040 0.9282 0.9583 0.8594 0.7742 0.7687 1.1106 1.0361 1.4022 0.9367 1.6529 0.6807 1.1279 1.0862 1.5107 1.4158 0.8334 1.3238 0.9158 0.7389 0.6021 1.0564 1.0444 1.3522 0.7355 1.0437 1.2704 1.2654 0.7238 0.8515 0.5804 0.7989 1.1510 0.7167 0.6050 1 0.8121 1.0592 1.1185 0.9509 0.7114 1.1257 1.1140 1.1605 1.4008 0.8846 1.5077 1.1755 0.9339 0.8193 0.9000 0.9240 0.8063 1.1588 0.9626 1.2379 0.8580 0.8279 1.3315 0.9193 1.2233 0.7845 0.6587 0.8295 0.7153 1.3556 1.2826 1.0128 N-palmitoylglycine N-Palmitoyl glycine 0.9212 1.0210 1.5307 1.0332 1.9348 1.4424 1.3978 0.8230 1.0111 1.2191 1.0997 0.7554 1.1138 0.6803 1.8231 1.3659 1.0752 1.0473 1.0603 0.9657 1.0069 1.4831 0.9907 1.0156 1.1211 0.9452 0.8315 0.9674 0.8800 0.8502 1.8146 0.8682 1.4750 0.6288 2.6576 0.5012 0.5663 0.4145 1.1023 0.9997 0.8105 0.7450 0.8495 0.9008 1.2616 1.1664 0.9933 0.8357 1.2018 0.9868 0.8252 1.8767 0.8918 1.3140 1.1940 1.1519 0.7253 0.9977 1.7329 1.2075 1 0.9830 1.0350 1.0947 0.8152 1.1101 0.5177 1.4601 0.5926 0.8074 0.8579 0.6929 0.8773 0.9413 1.1366 N-palmitoyl-sphinganine (d18:0/16:0) Cer 18:0;O2/16:0 0.7691 0.8461 1.2895 0.7410 1.2249 1.3767 1.1840 0.8641 0.9716 0.8781 1.5501 0.6678 0.7250 0.7715 1.9047 1.3872 0.5643 0.8667 1.0832 0.8562 0.9446 1.0424 0.6545 0.9494 1.0362 1.1572 0.7057 0.9190 0.8029 1.1267 1.8229 1.1876 1.0579 0.9855 1.5281 1.1960 0.7770 1.4444 0.8500 0.6886 1.1633 1 1.2148 1.2936 0.7659 1.1050 1.2004 0.6686 1.4049 0.5390 1.4075 1.0257 0.9598 0.9267 1.2132 1.7610 0.9345 1.1172 1.2501 1.9210 1.0186 0.5817 1.0274 1.0562 1.8042 0.8813 0.7606 0.8340 1.0274 0.7287 1.6372 0.8761 0.7199 0.8286 0.9019 N-palmitoyl-sphingosine (d18:1/16:0) Cer 18:1;O2/16:0 0.9247 0.9580 0.8400 1.1240 1.1128 0.9677 1.4020 1.0947 1 0.8196 1.1992 1.2211 0.6763 1.1155 1.4509 1.2194 0.8875 0.9842 1.2046 0.7289 0.7474 0.9287 0.8751 1.1149 1.0247 1.4765 1.2459 1.1135 0.8516 0.7400 1.8394 1.0276 1.3870 0.6922 1.1445 0.6321 0.8534 1.0163 0.8813 0.8497 0.9250 1.2143 1.5771 0.8149 1.1450 1.2863 1.4350 0.6880 1.1669 0.7069 1.4013 1.3403 0.7718 0.8062 0.8780 1.7492 0.7461 1.1579 1.3942 1.2977 1.0390 0.5007 1.3006 1.1337 0.8392 0.9217 0.7394 1.0739 0.6869 0.9417 1.5811 0.9167 0.8485 0.8829 0.8024 N-stearoyl-sphingosine (d18:1/18:0)* Cer 18:1;O2/18:0 1.0082 0.7551 0.8999 1.0178 1.2012 0.9990 2.0986 0.9376 1.2710 0.4825 1.4176 1.2046 0.7995 0.7180 1.1714 0.6654 0.7922 1.3336 1.6149 0.6995 0.6576 1.5918 0.4430 1.5853 1.4780 2.3621 1.9077 1.1384 0.9310 1.2839 2.7546 0.9511 1.5981 0.8323 0.9526 0.3632 0.8482 0.8896 1.2539 0.8547 1.0488 0.8999 0.8263 0.9572 1 1.2391 1.5245 0.6710 1.3781 0.7285 1.7927 0.9859 0.8464 0.8603 1.0619 2.2411 0.5971 1.4288 1.5644 2.2740 1.0211 0.5494 1.1600 0.8369 0.5398 1.1713 0.3318 1.2771 0.5057 1.2507 2.2998 0.9292 0.9793 0.8308 1.5449 N-stearoyltaurine N-Stearoyl taurine 0.4936 0.6930 0.7633 1.2095 1.0344 0.4936 0.5851 1.5928 0.7251 0.4936 0.4936 0.4936 0.6263 1.5999 0.9770 1.5344 0.4936 0.4936 0.5575 0.7474 0.4936 1.5639 0.6222 0.4936 0.4936 0.8606 0.6903 0.6610 0.4936 0.4936 1.7046 0.4936 1.0238 0.4936 2.2607 0.4936 0.4936 0.4936 0.4936 0.8460 0.6898 0.4936 0.4936 0.4936 1.3539 0.9372 0.6188 0.7442 0.8070 0.4936 0.4936 0.4936 1.0230 1.1041 2.4112 0.6795 1.3762 1.4347 0.7974 1.3502 1.1658 0.4936 0.8286 0.4936 1.9100 1.1848 0.4936 1.0407 1.5902 0.4936 1.1915 0.4936 0.6268 0.4936 1.2461 O-acetylhomoserine O-Acetyl-homoserine 1.1144 1.1888 3.6825 0.6801 3.0960 1.3268 0.6631 0.7838 0.7479 3.6193 1.6454 0.6391 1.2093 0.8966 3.5815 2.7405 1.0545 0.9867 1.4222 1.2325 2.4783 3.6494 1.4541 0.3940 1.2893 0.8401 0.7137 1.2481 0.6716 0.4120 2.7684 1.9298 3.2625 1.1836 4.3810 0.4726 0.5891 0.2531 1.4762 1.0938 0.2996 1.2266 1.6449 1.2894 0.5407 1.7029 0.7823 0.4314 0.7568 1.2540 2.1937 2.7762 0.6631 1.3139 0.6115 0.5179 1.1083 0.6553 0.4279 1 0.8318 0.9455 1.2403 0.3748 0.8569 3.1280 0.8301 0.6447 0.9280 0.8406 0.2807 0.4517 0.4373 1.9312 0.4379 o-cresol sulfate o-Cresol sulfate 0.3563 0.3563 1 0.3563 0.3563 0.3563 0.3563 0.3563 3.1349 1.2660 0.3563 1.8040 0.3563 0.6295 1.2748 0.6798 0.3563 0.6571 0.3675 0.6107 1.4073 0.3563 1.1420 0.3563 0.7876 0.3563 0.3563 0.9839 0.3563 0.3563 0.3563 0.3563 0.3563 0.3563 0.3563 1.3435 0.3563 0.7200 3.8154 0.3563 0.3563 0.3563 0.3563 0.5267 0.6044 1.3946 0.9150 0.9540 0.3563 0.5881 0.4590 0.3563 0.7183 2.3428 0.3563 0.3563 1.5365 3.9042 0.3563 0.6348 0.3563 0.5613 1.1997 0.6767 5.1942 2.1545 2.7793 1.1252 3.2115 1.1923 0.4910 1.1836 0.5523 1.0940 0.3563 octadecanedioate Octadecanedioic acid 1.6084 0.9879 1.0488 1.1746 1.0165 0.7599 0.7055 0.4654 0.9401 3.2961 1.3740 0.4999 1.2281 0.2786 1.2718 0.7550 0.7460 1.4110 0.6441 1.4532 1.0994 1.4828 1.2869 0.8634 1.2023 0.8568 0.7365 0.8897 0.8937 0.7130 0.6181 1.5511 1.4683 1.0823 1.8673 1.2640 0.7934 0.9614 0.8995 1.1787 1.2316 0.5476 0.8869 0.2786 2.0924 1.1736 1.0679 1.5515 0.6977 0.9602 0.5468 1.0121 0.5130 2.2484 2.3617 0.7274 0.7045 1.8574 1.2151 1.3072 0.7506 0.8983 0.3826 0.6204 2.3946 1.1826 1.1889 1.4737 0.8171 0.9186 0.7895 0.7600 1.1480 0.8470 1.3508 octanoylcarnitine (C8) CAR 8:0 0.9312 1.8324 0.3085 0.7464 0.9659 0.9712 1.0743 3.3069 1.2600 1.1547 1.4055 0.6413 0.8199 2.2748 0.9586 0.9483 1.7174 0.5402 0.7074 1.5577 0.8546 2.3374 0.5576 1.0462 1.3834 2.1895 0.9596 0.4121 0.7845 1.0730 0.6191 1.5291 0.8994 0.8898 1.4977 0.6070 0.6345 0.5291 1.7769 1.8636 0.4241 0.9887 2.5888 1.0627 1.0419 1 0.7429 0.9354 0.9843 2.1429 1.5297 1.2191 1.6755 1.0515 1.7357 0.9083 1.0492 1.2930 1.0407 1.0627 0.7292 1.3079 1.0112 0.8253 1.1093 0.9480 0.6400 0.6738 0.9811 0.6462 0.5279 0.9508 1.2747 2.9275 1.6049 oleamide Oleamide 0.0105 0.5003 1 0.9244 0.4838 0.5774 2.5517 1.6742 2.2449 1.3981 1.1254 1.2022 0.8078 0.2508 0.3499 1.0372 2.0229 1.4806 0.9464 1.4953 0.9901 2.0122 0.9793 1.2243 1.1909 0.3687 1.9936 0.9019 0.1771 0.6208 0.0869 1.0439 1.0139 1.3862 1.4952 0.6266 0.4592 1.8762 1.6325 0.5867 1.0124 1.0077 0.4478 0.3657 0.9702 0.9046 0.9375 1.0616 0.2920 2.7096 3.3116 1.9014 2.5462 1.8938 2.0920 1.1335 0.6693 0.3421 1.9114 2.5087 1.0211 0.5762 1.8231 0.4460 0.5171 0.5773 3.2194 0.1873 0.5796 1.9560 0.2446 0.1749 0.3839 0.2690 1.2657 oleate/vaccenate (18:1) Oleic acid 1.2976 1.2883 0.9595 1.1532 1.3410 0.9816 1.4955 1.4221 0.9599 1.0481 0.8169 0.9261 1.0963 1.3057 1.0177 1.3288 1.0930 1.3349 0.7536 1.1977 1.5562 1.0762 1.5738 1.2182 1.2711 1.0330 0.4541 0.7620 1.0036 1.0937 1.4473 0.9597 1.1339 1.5085 1.7098 0.5135 0.7245 0.5720 1.0130 1.3504 0.5530 1.0420 1.6164 0.6425 0.9440 0.7636 0.8877 0.3600 1.0776 0.8703 1.0887 1.0746 0.7078 1.1736 1.0747 0.8097 1.1652 0.9125 1 0.8837 0.8774 0.7674 0.8947 0.7399 0.9392 0.9406 0.8261 1.0054 0.7951 0.4163 0.8956 0.5252 0.8731 0.8383 0.9241 oleoyl-arachidonoyl-glycerol (18:1/20:4) [1]* DG 18:1_20:4 0.9372 0.9511 1.1571 0.8384 1.0397 1.2712 1.3930 0.6666 1.1034 0.6921 1.0645 1.0338 0.9883 0.4323 1 0.7839 0.8209 1.9793 0.9637 0.7531 0.6849 1.1545 0.9778 1.2690 0.8528 1.8913 1.0634 1.6710 1.1571 0.6602 3.2456 0.7120 1.0912 0.7962 0.9596 0.5547 0.9074 0.7943 0.8372 0.8908 1.4411 1.0928 1.0865 0.7130 0.8300 1.0355 1.0637 0.5821 0.9777 1.4104 3.0285 1.9054 0.8058 0.9324 1.8806 2.1124 0.9053 1.0847 1.4739 1.3163 2.3471 1.0090 0.8117 2.3853 1.3053 0.8694 0.5027 1.4522 0.7676 0.7378 1.5947 1.0606 1.0059 0.7701 0.9397 oleoyl-arachidonoyl-glycerol (18:1/20:4) [2]* DG 18:1_20:4 0.9117 0.9994 1.0884 0.7440 1.0095 1.4588 1.2601 0.6228 1.1204 0.6406 0.9639 1.3146 0.8206 0.3894 1.0261 0.7365 0.6917 2.0535 0.9224 0.8875 0.6750 1.1873 0.8644 1.2890 0.7693 2.2725 1.0345 2.3352 1.6313 0.6369 3.2383 0.5511 1 0.7339 1.0021 0.5137 0.8651 1.1327 0.7656 0.8994 1.4051 1.0960 1.0991 0.7115 0.7773 1.2050 0.9746 0.5208 1.1950 1.2179 3.5649 2.3205 0.7194 0.8416 1.9411 2.4925 0.8784 1.1899 2.0335 1.4825 2.5917 0.9619 0.7747 2.1855 1.3004 0.7294 0.4000 1.2743 0.8327 0.7285 1.5552 1.1335 1.0864 0.7923 0.8317 oleoylcarnitine (C18:1) CAR 18:1 0.7167 1.0211 0.8562 0.8164 0.9685 0.7342 0.9548 1.2814 0.8904 0.9066 0.7376 0.8304 1 1.2035 1.4788 0.9948 1.0144 1.3193 0.8850 1.0553 1.2179 0.9841 1.1484 0.8333 0.9053 0.7123 0.4944 0.7522 0.8807 0.6756 0.9855 1.2778 1.2999 1.5039 1.6489 0.8526 0.7106 0.5004 1.1126 0.8788 0.5298 0.7601 1.2427 0.7990 1.3043 1.4600 1.0199 1.0378 1.3474 1.0923 1.2946 0.9951 1.0029 1.4854 1.6176 0.9737 1.1275 1.4891 0.9521 1.4984 0.9891 1.0904 0.9271 1.3800 1.4139 0.9447 0.8568 1.1829 1.3432 0.6235 0.8152 1.2108 1.2870 1.0496 1.2695 oleoylcholine Oleoylcholine 0.5834 0.2850 1.2711 0.7092 0.6540 1.7991 1.4311 1.0010 1.9702 1.3932 1.1319 0.8028 1.2621 0.8877 1.4336 1.1675 0.4386 0.8565 0.2464 3.8519 2.3183 2.0584 1.1191 1.2049 0.4549 0.3023 0.8965 1.4734 0.0967 1.1056 0.6968 1.0522 1.1204 0.4389 0.3943 0.6193 1.4896 1.2559 2.2912 0.3662 0.8290 1.0689 1.9153 0.1763 0.4977 1.9782 1.8085 0.8410 1.0860 1.3872 0.6074 0.8076 2.3517 1.5768 1.5957 1.1744 1.1831 0.0982 0.2833 1.2844 1 0.2981 0.7357 1.6730 0.9937 0.6747 1.2155 0.6105 1.5392 0.1494 0.6310 0.7035 0.2436 0.1696 0.3220 oleoyl ethanolamide Oleoyl-EA 0.8597 0.7430 1.2172 1.1027 1.4267 1.1739 1.7904 0.4564 1.0245 1.2938 0.8722 0.9835 1.1205 0.5418 1.6293 1.0152 0.9555 1.4783 1.1353 0.9665 1.1076 0.7611 1.0315 0.7352 1.0532 1.0400 0.6448 0.7664 1.0598 1.0116 1.2304 0.6174 0.8864 0.8028 1.5052 0.8387 0.5618 0.6994 1 1.1654 0.6825 0.4004 0.9115 0.4701 0.8463 0.8061 0.8676 0.6035 1.1449 1.0545 1.0664 1.2699 0.9280 1.4782 1.1733 0.8089 0.4286 1.2727 1.6359 1.1712 1.3515 1.0663 0.8055 1.3141 0.8430 0.7790 1.1488 1.3203 0.4427 0.7671 0.7011 0.9387 1.1566 1.0907 0.5824 oleoyl-linolenoyl-glycerol (18:1/18:3) [2]* DG 18:1_18:3 1.7185 1.8921 2.7375 0.8255 1.3009 0.2504 0.9235 0.9619 1.0522 0.4368 0.5459 3.3473 0.9477 0.5894 0.8594 0.3178 0.8264 0.7107 1.3809 0.7848 0.7021 1.2295 0.4309 0.7366 0.2504 0.2504 1.7004 1.8744 4.5910 0.2504 2.7414 0.2504 0.6369 0.4601 1.4196 0.3932 0.8592 2.3935 0.3857 1.3018 0.2504 1 1.0425 1.1883 1.3896 3.2352 3.8673 0.2504 4.5503 3.8380 3.9286 0.7349 1.1189 0.9193 0.2504 1.4750 1.5712 0.3755 0.7873 1.1280 1.3416 0.2504 0.6190 1.5533 0.4659 2.8967 0.9360 0.7732 0.2504 3.0684 0.8289 2.9170 0.2504 0.5898 0.4273 oleoyl-linoleoyl-glycerol (18:1/18:2) [1] DG 18:1_18:2 1.5895 1.6042 2.3149 0.4356 0.8218 0.7328 1.0189 0.9468 0.9884 0.6040 0.8009 1.6467 1.4122 0.6455 0.8196 0.4918 0.8243 1.2942 0.8853 0.9324 0.9456 1 0.5408 0.7155 0.7507 1.1332 0.4231 2.0314 1.4837 0.4441 4.1338 0.4471 0.8309 0.8892 0.7587 0.6136 0.8251 1.2893 0.8200 1.1011 0.9782 1.0385 1.0501 0.9400 1.1054 1.4499 2.0179 1.0442 2.7796 1.6043 3.5177 1.6587 0.9557 1.0588 1.4927 1.5845 0.8668 1.3582 1.2796 1.4356 1.5757 0.5469 0.7449 1.4552 1.2446 1.8342 0.8624 1.2470 0.5672 1.1544 1.2580 0.8226 1.0238 0.4440 0.8755 oleoyl-linoleoyl-glycerol (18:1/18:2) [2] DG 18:1_18:2 1.6811 1.8206 2.3173 0.5402 0.8315 0.8072 1.1119 0.9661 1.0886 0.6887 0.8394 1.6878 1.2691 0.6505 0.9723 0.6049 0.8033 1.3882 1.0708 0.9503 0.8553 0.9488 0.5722 0.7192 0.7104 1.4737 0.4831 2.3805 1.6580 0.4487 4.3529 0.4385 0.8021 0.7609 0.8139 0.6122 0.7145 1.4285 0.7285 1.0899 0.9559 1.1689 1.0700 0.8914 1.1532 1.4841 2.2794 0.9885 2.7738 1.4650 4.0346 1.7743 0.8195 1 1.4560 2.0169 0.9432 1.5218 1.8414 1.6970 1.7335 0.5114 0.7034 1.4292 1.2842 1.6495 0.7282 1.1191 0.5213 1.1028 1.3007 0.9759 1.0220 0.4686 0.8369 oleoyl-oleoyl-glycerol (18:1/18:1) [1]* DG 18:1_18:1 1.7883 1.4221 2.1415 0.5163 0.8781 0.3567 1.0135 0.7026 1.2912 0.3639 0.3531 1.8459 1.0064 0.3911 1.1385 0.4459 0.5544 1.7318 0.7071 0.9884 1.1764 0.9262 0.4625 0.6594 0.5360 1.2997 0.3828 2.1734 1.6630 0.0768 5.1753 0.0768 0.8756 0.5847 0.8926 0.8064 1.2937 1.2218 0.6391 1.0225 0.5453 0.9740 1.0657 0.5612 1.3543 1.3364 2.7410 0.6604 2.9378 1.6373 3.9236 1.4884 0.7519 0.7749 1.4331 2.7458 0.7055 1 1.9450 1.7913 1.9702 0.0768 0.7860 1.7529 1.3763 1.7390 0.9174 1.2346 0.6811 0.6211 1.7613 0.8800 0.8375 0.3083 1.3067 oleoyl-oleoyl-glycerol (18:1/18:1) [2]* DG 18:1_18:1 1.7165 1.4842 1.9125 0.6123 0.9845 0.3490 1.1261 0.7053 1.2628 0.3959 0.5003 2.0792 0.8575 0.4503 1.0570 0.6534 0.6688 1.7951 0.7932 0.9581 0.7854 1.1517 0.5095 0.6170 0.5466 1.4454 0.4381 1.6758 1.6176 0.2585 4.2647 0.2541 1.0289 0.5165 0.9863 0.7157 1.4479 1 0.7736 1.1004 0.4928 0.9717 0.9091 0.5992 1.4936 1.2544 2.7467 0.7067 2.7875 1.5333 4.2408 1.4882 0.7651 0.7476 1.5418 2.2507 0.6966 1.0383 2.1571 1.7552 1.6132 0.2945 0.9092 1.7876 1.1542 1.6382 0.8454 1.3089 0.6302 0.6594 1.5971 1.0840 1.0023 0.2965 1.2164 O-methylcatechol sulfate 0.2121 0.4227 3.7341 0.2207 0.6655 1.1770 1.1302 0.3997 0.2169 2.4769 0.5675 0.5373 0.4803 3.2627 1.6869 1.4059 1 2.1539 0.2383 0.5725 3.4301 0.6208 0.9438 0.5742 0.7274 0.2153 0.2145 2.4064 0.2231 1.6502 0.5468 0.3356 0.3270 0.2306 0.5859 2.5809 0.9645 1.7209 1.0042 0.5297 0.3072 2.0474 1.0947 1.2713 0.4918 2.1251 1.5279 1.7556 0.6580 1.1453 0.4146 2.1016 0.8700 0.5428 0.4591 2.6937 1.0812 5.3471 1.1314 0.0594 0.7982 0.3545 0.9812 1.0538 12.2995 1.2942 4.5874 1.6549 0.9446 1.3431 1.3407 1.0102 2.9571 2.6070 1.2756 ornithine Ornithine 0.6111 0.6954 0.9291 0.9529 0.7872 0.9321 0.7363 1.1058 0.7765 1.2237 0.8446 1.1433 0.9024 1.0888 0.9641 1.2812 1.0262 1.1278 0.7341 0.8850 0.9328 0.7790 0.9285 0.6413 0.6225 0.5851 1.0273 1.0582 1.0228 0.8987 1.0633 0.9141 1.0599 0.5647 1.0386 1.3690 0.6588 0.5990 1.0878 0.7520 0.7835 0.7752 0.9403 1.2016 1.1128 1.2079 1.1176 1.1784 0.9893 1 0.8672 1.1804 0.9560 1.4837 1.4426 1.0804 1.0983 1.7262 0.8682 1.3155 0.9535 0.9000 1.0370 1.1653 1.6470 1.2790 1.0677 1.2157 0.7904 1.4177 0.8946 1.2023 1.2393 0.9573 1.1886 orotate Orotic acid 0.8388 1.2014 0.9394 0.7243 0.9304 0.8691 1.4863 0.9510 1.1378 0.9420 1.0415 0.9903 0.9482 0.8329 1.0913 1.0457 1.0530 0.9556 0.5619 0.8041 1.8096 1.2541 1.2763 1.1788 1.3481 0.6897 0.8056 0.9515 0.4407 1.1225 1.0638 0.8503 1.6770 1.5016 0.7683 0.7353 0.5290 0.9040 1.1457 0.6325 1.3992 0.5941 1.4863 0.9889 0.8488 1.7850 1.1732 1.0953 1.5684 1.1766 1.7706 1.0538 1.3345 1.0742 1.5110 0.7873 0.8999 0.7021 0.7734 1.2118 0.7919 1.0556 0.9321 1.2582 0.9570 1.2880 1.0097 1.2988 0.8549 0.5712 0.5376 0.4407 1.0219 0.7454 1.1746 orotidine Orotidine 0.6674 0.8457 1.0700 0.5868 0.8297 0.4635 1.6800 0.3373 1.2756 1.3418 1.0360 0.6557 1.0489 1.0600 1.2244 0.8510 0.7143 0.7044 0.5187 0.8601 1.1271 0.8175 0.6283 1.1056 0.7702 0.3373 0.8033 0.8615 0.8766 0.9454 1.0729 0.5732 0.5445 0.6597 1.2539 1.0983 0.8851 1.0593 1.0292 0.6076 0.8779 0.8835 0.7132 1.3593 0.7827 1.9854 1.6231 1.8820 1.2603 1.0100 1.3053 1.0917 1.1794 1.3226 1.2529 1.0818 0.7129 1.8691 1.2780 1.0436 0.4797 0.8533 0.9900 1.1213 1.5124 0.9838 0.5665 1.1074 0.9598 1.0665 0.9409 1.0484 1.1034 0.8402 1.3951 O-sulfo-L-tyrosine Sulfotyrosine 0.7054 1.0741 1.0289 0.7123 0.9085 1.0501 0.9119 0.6317 0.9554 0.9168 1.0064 0.9390 0.8651 0.9031 0.8439 0.9118 0.9045 1.3444 0.9856 1.2183 0.8285 0.9167 0.9686 0.7547 0.9226 0.5202 1.0067 1.0328 0.7157 0.8941 0.8387 0.8057 1.2701 0.6776 0.9667 1.0159 1.1111 1.2355 1.2492 0.9133 0.6243 1.2029 0.8241 1.3399 0.9919 1.1764 1.3032 1.6833 1.3264 1.1275 1.5422 1.0839 1.1815 1.5123 1.2000 1.1404 1.3434 1.1691 0.9237 1.2845 0.8135 1.0530 1.1972 1.0881 0.8356 1.1931 0.8846 1 1.0153 1.4828 0.9505 0.9676 1.3665 0.8553 1.1879 oxalate (ethanedioate) Oxalic acid 0.8256 1.0102 1.3964 0.9212 0.9934 1.2782 0.9511 1.1328 1.1863 1.3791 1.1569 0.6724 1.3991 1.2258 0.7243 0.7148 0.7127 1.1643 0.9130 1.2372 1.3195 0.9240 1.1210 1.0421 0.8675 1.0592 0.5333 0.8373 1.0115 0.9466 0.8728 1.1029 0.8296 1.0669 1.1928 1.1637 1.1813 0.8050 0.6143 1.1027 1.2306 1.3812 1.5963 1.0997 0.5618 1.1499 0.7856 1.0207 0.9708 0.9195 1 0.8470 1.2312 1.1013 0.4015 0.8223 1.1052 0.6801 0.8045 0.4197 0.5949 0.8889 1.0879 0.9856 1.1800 1.5364 1.4202 0.9224 1.1867 0.4638 0.5495 0.6438 0.5668 0.7832 1.0488 palmitate (16:0) Palmitic acid 1.2720 1.2470 1.0891 1 1.3425 1.0535 1.5678 1.3028 1.0334 0.8213 0.8902 0.8434 1.0678 1.0824 0.9985 1.3770 1.1562 1.4271 0.8535 1.3393 1.2321 1.1478 1.5177 1.3683 1.3786 1.1890 0.5744 0.9157 0.9812 1.1764 1.6940 0.9108 1.1375 1.2790 1.8186 0.3940 0.7017 0.5768 1.1026 1.3244 0.6409 0.8031 1.5972 0.7371 0.9258 0.7926 0.9411 0.3958 1.1186 0.7816 1.0995 1.0922 0.7684 1.4488 1.3212 0.9418 1.1058 0.9002 1.0398 0.9691 0.9418 0.7933 0.8125 0.7037 0.6736 0.8533 0.4797 1.0585 0.6973 0.4903 0.9513 0.4847 0.8475 0.8232 1.1337 palmitic amide Palmitamide 0.0589 0.6772 1.0342 0.8956 0.4970 0.7541 2.6427 1.6167 2.2472 1.3371 1.1364 1.3501 0.8884 0.3120 0.3442 1.0396 1.9265 1.5438 1 1.6630 1.1654 1.8538 0.8655 1.0545 1.1434 0.3809 1.9696 0.8972 0.2277 0.6493 0.1122 1.1886 0.8974 1.2887 1.4298 0.6365 0.5051 1.9102 1.7716 0.6180 0.9982 0.9501 0.4521 0.4117 0.9608 0.9689 1.0304 1.1944 0.3176 2.5320 3.2166 1.8534 2.3971 1.9072 2.2230 1.1418 0.7861 0.3981 2.0183 2.5509 1.0552 0.5900 1.7539 0.4650 0.5439 0.6132 3.1288 0.2092 0.6514 2.0353 0.2496 0.2164 0.4297 0.3205 1.2376 palmitoleate (16:1n7) Palmitoleic acid 2.1796 1.6582 1.1430 1.2185 2.0876 0.8527 1.3613 1.0675 1.5600 1.1188 0.4749 1.2993 1.9829 1.5531 0.6654 1.6518 1.5476 1.7635 0.5526 1.6691 2.2491 1 1.4591 1.2754 1.8647 1.3780 0.2432 0.5390 0.9417 2.1762 1.6140 1.0092 1.0272 1.4953 4.3236 0.1760 0.5522 0.4528 1.8566 1.4663 0.3022 1.0760 3.2793 0.4737 1.0855 0.5334 0.6827 0.1265 1.0007 0.5922 1.3587 1.2237 0.8310 1.2168 1.0024 0.7369 0.7366 0.7805 0.9943 0.8946 0.3822 0.5296 0.7786 0.5165 0.2865 0.3025 0.1691 0.9700 0.4060 0.1653 0.5492 0.2506 0.6570 0.5190 0.6917 palmitoleoyl-arachidonoyl-glycerol (16:1/20:4) [2]* DG 16:1_20:4 0.3320 0.7465 1.2930 0.6845 0.7750 1.6335 0.9689 0.5342 0.8090 1.1736 0.9241 1.2891 1.3613 0.1353 1.1979 0.4945 0.9559 1.7870 1.1067 0.4231 1.6981 0.4607 0.9429 1.1863 0.5524 1 1.0952 3.4091 0.1353 0.9310 4.9360 0.5327 0.7145 0.3151 0.3131 0.3968 0.5394 1.0584 0.8885 0.4305 2.1868 1.7458 0.5717 1.1936 0.4383 1.9802 0.9470 0.1353 1.9629 0.1353 2.9280 3.3918 0.5314 0.1353 1.5575 2.1432 1.5054 1.8029 1.1122 0.1353 1.8207 0.9416 0.8375 4.0975 1.5161 1.3635 0.2115 1.0964 0.4154 1.8091 1.1501 1.2923 0.1353 0.3972 0.6320 palmitoleoylcarnitine (C16:1)* CAR 16:1 0.9877 1.1712 0.7304 0.7804 1.1637 0.7710 0.9285 1.3923 1.0086 1.1165 0.6618 0.8840 1.6884 1.0955 0.9808 0.7694 1.0063 1.1957 0.6852 1.3089 1.1436 1.0350 1.1698 0.8292 0.9256 0.9353 0.3657 0.5498 0.6647 0.8272 1.0997 1.5435 1.0416 1.9611 2.0927 0.3373 0.5444 0.3345 1.3364 0.9045 0.4362 0.7901 1.5300 0.6430 1.5247 1.1310 0.7318 0.6220 1.1910 0.9209 1.3898 0.9620 1.0371 1.2029 1.1999 0.8673 1.0226 1.2748 1.0557 1.2459 0.6182 1.0524 0.8450 1 0.8354 0.7320 0.3990 1.0737 1.2627 0.4374 0.6408 0.8166 1.1857 1.5474 1.0559 palmitoleoyl-linoleoyl-glycerol (16:1/18:2) [1]* DG 16:1_18:2 2.7606 1.9113 3.0062 0.2562 0.9850 0.4018 0.8156 0.5909 1.0012 0.4025 0.4321 3.6678 2.1218 0.1412 0.3048 0.0561 1.4795 1.2725 1 0.1147 0.7128 0.5565 0.4315 0.7694 0.6122 1.0151 0.0561 4.2294 1.4095 0.0561 12.0320 0.1511 0.5186 0.0561 0.6987 0.0561 0.7881 1.0418 1.0512 0.7459 0.0561 1.2049 1.3008 0.5890 1.7610 1.1258 2.4544 0.2645 4.0974 1.5169 4.2613 2.2525 0.4717 0.6122 1.3751 2.6930 0.7117 0.5285 1.5745 1.4466 1.4899 0.0561 0.5231 1.7722 0.0561 0.5907 0.0561 1.6703 0.0561 0.7043 1.2244 0.2187 0.6054 0.0561 1.0812 palmitoyl-arachidonoyl-glycerol (16:0/20:4) [1]* DG 16:0_20:4 0.5295 0.3946 0.4218 0.6274 1.7661 0.5045 1.3162 0.1867 0.3242 0.5100 0.2636 0.1867 0.9388 0.2594 0.3999 0.5809 0.3833 0.1867 0.5115 0.1867 0.1867 2.1882 0.4221 3.5974 1.4190 1.6422 1.7674 1.4342 0.1867 1.1453 3.0788 1.1998 1.1620 1.3993 1.1537 0.1867 1.3822 0.8727 0.2943 0.9847 1.7756 0.1867 0.6684 0.3481 0.4383 0.1867 1.1601 0.1867 0.1867 0.1867 0.1867 0.1867 1.0618 1.6456 0.7781 2.1719 1.0176 0.1867 1.0153 1.0840 2.3334 1.2003 0.6475 0.1867 0.1867 0.1867 0.1867 0.9843 0.9676 0.1867 0.7972 0.1867 0.1867 1.3084 1.3390 palmitoyl-arachidonoyl-glycerol (16:0/20:4) [2]* DG 16:0_20:4 0.7685 1.1106 0.7339 0.4310 1.3508 0.8927 1.2355 0.6642 1.3496 0.4163 0.7185 1.2001 0.5968 0.2092 0.9066 0.9069 0.6279 1.1355 0.9318 1.2289 0.6245 1.5090 0.8193 1.8806 1.1884 3.8082 1.2268 5.2892 1.4781 0.5294 5.3628 0.4559 1.0480 1.0077 1.1025 0.2092 0.7932 1.0005 0.7760 0.9611 1.4431 0.2092 1.0629 0.3933 0.7788 0.5258 1.0298 0.2092 0.9995 1.1960 2.5625 2.1834 0.9373 1.1480 2.0871 4.6713 0.5160 0.7391 2.3521 3.0316 3.7960 0.7768 0.8030 1.0540 0.5817 0.5150 0.2092 1.2275 0.2617 0.8284 2.2634 0.2092 0.5943 0.9419 1.3815 palmitoylcarnitine (C16) CAR 16:0 0.6711 0.9753 0.9675 0.8051 0.9648 0.8319 0.9553 1.0642 1.0304 0.7923 0.8473 0.8417 0.9594 0.9640 1.1916 1.0236 1.1343 1.3626 0.8925 1.0720 0.8379 1.1446 1.0504 0.9680 1.1198 0.7950 0.7401 0.9926 0.8237 0.7695 1.2474 1.0484 1.1983 0.9914 1.5997 0.5008 0.6038 0.4746 1 0.8141 0.7144 0.7623 1.1638 0.9731 1.4186 1.4878 1.0056 0.8249 1.3709 0.9802 1.5431 1.2006 1.2188 1.5825 1.9485 1.2621 1.1309 1.4083 0.9938 1.7914 0.9651 1.2148 1.0090 1.2843 1.0058 0.8808 0.3593 1.2790 1.3433 0.8272 0.8729 0.9937 1.1897 1.1660 1.7599 palmitoylcholine Palmitoylcholine 0.6171 0.3539 1.4574 0.7264 0.6550 2.0003 1.3666 0.9183 1.9091 1.3895 1.3672 0.7521 1.3292 0.8604 1.3659 1.0698 0.4540 0.7717 0.3064 3.7851 1.7891 2.1109 1.1033 1.4138 0.6183 0.3763 0.9760 1.6324 0.1051 1.3226 1 1.0728 1.2057 0.5692 0.4286 0.4700 1.2231 1.2909 2.1182 0.3893 1.0566 1.0112 1.7780 0.2025 0.4682 2.0436 1.9808 0.8401 1.0901 1.3500 0.7087 0.8321 2.3243 1.8132 1.6070 1.2531 1.1644 0.1359 0.3553 1.5234 1.1722 0.3162 0.6439 1.4105 0.7541 0.6725 0.8087 0.6854 1.2635 0.2436 0.5526 0.7238 0.2689 0.1868 0.3061 palmitoyl dihydrosphingomyelin (d18:0/16:0)* SM 18:0;O2/16:0 1.0964 1.1873 1.0780 0.9948 1.1178 1.2980 1.1255 1.0731 1.0407 1.0300 1.5201 0.7366 0.8589 1.2684 1.4418 1.4619 0.8904 0.9883 1.2347 1.0532 1.0513 1.1297 1.2101 0.9708 0.9456 1.2037 0.7762 0.8594 0.8539 1.2699 0.7894 1.1529 1.1384 0.9435 1.3795 1.3411 0.9532 1.0459 0.9382 1.0855 1.2088 1.3729 1.2897 0.8327 0.8118 0.8825 1.0193 0.8651 0.9821 0.7297 0.7601 0.8422 0.9349 0.8584 0.8097 1.1179 0.9973 1 1.0832 1.3467 0.9830 0.7507 1.3509 1.1726 1.2363 0.7983 0.9022 0.9352 0.9850 0.7700 1.2272 0.9559 0.7736 0.9022 0.7129 palmitoyl ethanolamide Palmitoyl-EA 0.8665 0.8724 1.5645 0.9936 1.3249 1.3016 1.8890 0.3338 1.0348 0.8637 0.9829 1.0382 0.9400 0.3903 1.3914 1.1771 0.9346 1.3408 1.0029 0.7949 0.8591 0.9533 0.7209 0.7270 1.1074 0.9879 0.9565 0.9341 1.0207 1.1577 1.3129 0.4709 0.8684 0.4953 1.2177 0.7847 0.7098 0.7505 1.0097 0.8970 0.8149 0.3017 0.6611 0.8642 1.1021 1.0063 1.1015 0.7531 1.0688 1.0184 1.1414 1.0001 1.0904 1.7782 1.6381 1.2601 0.3866 1.3131 1.4843 1.1690 1.3073 1.1448 0.9315 1.2521 0.7964 1 0.7333 1.3566 0.3435 1.0755 0.7354 0.9515 1.2136 1.0265 0.7378 palmitoyl-linoleoyl-glycerol (16:0/18:2) [1]* DG 16:0_18:2 1.3744 1.4878 2.3585 0.2990 1.0212 0.7326 0.9187 0.7613 1.4719 0.6021 0.6350 1.6310 0.3570 0.5073 0.5913 0.3158 0.8434 1.3985 0.9047 1.0338 0.2036 1.1232 0.5500 1.0139 1.0129 1.4742 0.5328 3.4691 1.2698 0.4086 6.4691 0.4084 0.7891 0.9697 0.8091 0.2965 0.8343 1.2857 0.9524 0.9530 0.7922 0.7413 0.9871 1.0494 1.1325 1.1157 2.2236 0.6349 2.4640 1.2844 3.5539 1.4693 1.1758 1.3643 2.0598 2.3424 0.6772 1.3294 1.6435 2.0243 1.9887 0.4385 0.7238 1.0582 0.7588 1.2238 0.2888 0.5188 0.5240 1.2606 1.4940 0.6143 0.2036 0.3699 1.3170 palmitoyl-linoleoyl-glycerol (16:0/18:2) [2]* DG 16:0_18:2 1.2755 1.9830 2.7080 0.3298 1.0681 0.8741 1.0369 0.8599 1.2110 0.6072 0.6405 1.2640 1.0896 0.5397 0.8768 0.6100 0.9699 1.6371 1.1573 1.1766 0.5539 1.1498 0.6338 1 0.9828 2.0691 0.6263 3.9804 1.6558 0.4007 5.9940 0.4505 0.8404 0.8046 0.9410 0.3716 0.9284 1.5024 0.9266 1.0804 0.8747 0.8575 0.8332 0.9552 1.3378 1.2891 2.6792 0.6512 2.7775 1.2533 4.3091 1.7066 0.8389 1.1915 1.8894 3.2782 0.7855 1.3589 2.5641 2.3679 2.2557 0.5015 0.7360 0.9367 0.8675 1.1573 0.3016 1.1245 0.4306 1.2393 1.6603 0.5703 0.8139 0.4696 1.2598 palmitoyl-oleoyl-glycerol (16:0/18:1) [2]* DG 16:0_18:1 1.5000 1.2850 2.4099 0.3660 1.3138 0.4394 0.8286 0.4794 1.5377 0.3542 0.5894 2.1029 1.1904 0.2425 1.0168 0.7359 0.7946 1.9920 0.9541 0.9421 0.6228 1.1938 0.4221 0.9609 0.9913 2.1992 0.6140 3.3837 1.3332 0.1949 7.7336 0.1949 1.0521 0.5608 1.0087 0.5246 1.5723 1.4053 1.1124 1.0473 0.6246 0.5710 0.8493 0.6225 1.5631 0.9796 3.1268 0.3746 2.4692 1.4013 4.2384 1.5678 0.9076 0.9168 2.1422 4.2168 0.5060 1.2604 3.1390 2.6831 2.3637 0.2721 0.8914 1.4370 0.9537 1.1559 0.4418 1.5117 0.4457 0.8099 2.0808 0.7417 0.7481 0.3458 2.1928 palmitoyl sphingomyelin (d18:1/16:0) SM 18:1;O2/16:0 0.9000 1.0521 0.9309 1.1051 0.9857 1.1021 1.0870 1.0704 1.1311 1.1116 1.1499 0.9848 0.8729 1.1238 1.1743 1.2016 0.9476 0.9509 1.1142 1.0075 0.9232 1.0545 1.0164 1.0019 1.0332 1.1214 1.0533 0.8958 0.8671 1.0948 0.8812 1.0301 1.1405 0.8799 0.9750 1.0086 0.9401 0.8471 0.9182 0.9876 1.1150 1.1349 1.1508 0.9221 0.9889 1.0823 1.0120 0.9298 0.9531 0.8655 0.8677 0.9487 0.9391 1.0003 1.0030 1.0728 0.9669 1.0556 1.1556 1.1916 1 0.8223 1.2060 1.0056 0.9007 0.9686 0.8711 0.9284 0.9386 0.9831 0.9997 0.9648 0.9071 1.0019 0.8184 pantothenate Pantothenic acid 1.1257 1.0553 1.2653 0.8415 1.5465 0.9989 1.0938 0.7290 2.0061 0.8329 0.5575 0.8167 3.2643 0.9394 0.6947 0.9474 0.8178 1.0339 0.7386 1.1118 1.1839 0.6948 2.1984 0.8102 0.7810 0.4636 0.5005 1.2612 1.0232 0.7426 1.5319 0.7912 0.8147 0.5254 0.9705 1.1176 1.2095 0.9140 0.6438 1.0321 1.1024 1.1968 0.7648 0.9150 0.8165 1.0952 1.7412 0.9022 1.0828 0.6492 1.5836 0.9307 0.7738 0.9071 0.7595 1.1773 1.1734 1.0426 0.8104 1.2597 0.5783 1.2052 2.2325 1.0352 0.5892 1.0185 1.2978 1.4504 1.5985 1.4802 1.1272 0.9088 1 1.4283 0.8988 paraxanthine Paraxanthine 0.9410 1.0492 0.6321 0.6657 0.6554 0.3106 0.0871 0.0871 0.3628 2.2059 1.2127 0.0871 0.9404 1.5189 0.7974 2.5362 0.4835 0.8490 1.3732 1.0776 2.9915 0.0871 3.1667 1.0834 1 0.3631 0.1787 0.8335 0.0871 1.1625 0.0871 0.4251 0.2980 0.2492 8.0628 0.3588 1.2484 1.4963 2.1872 4.4359 0.0871 0.0871 0.1560 0.0871 1.2931 0.5843 0.7375 0.0871 0.0871 0.0871 0.0871 0.0871 1.8752 0.4221 3.3276 1.9105 6.9627 6.2310 1.1940 0.0871 0.0871 0.4057 0.2406 0.6841 4.8042 0.6797 2.0241 3.1225 0.2390 6.9353 8.3845 0.0871 0.0871 0.0871 0.2308 p-cresol-glucuronide* P-Cresol glucuronide 0.5531 0.5833 0.5828 0.1044 1.4994 0.7626 0.1044 0.1044 0.1155 13.6332 9.9674 1.3565 10.8982 0.1880 0.8520 0.2546 0.3872 3.7709 3.5464 2.5365 0.2549 3.1023 0.4260 0.4841 2.2721 2.2626 3.2534 0.1044 0.5010 0.4739 0.5912 0.2351 0.2752 2.9673 0.1089 0.2515 0.5822 1.1845 2.1512 0.3475 0.4289 1.3645 1.0930 9.8870 1.3467 1.5624 0.3990 2.4914 1.0513 1.3154 2.2587 0.5937 1.1626 2.5310 1.6454 1.0136 0.1044 0.1044 1.7917 0.7991 0.5184 0.2110 0.6863 4.2611 0.1044 0.3117 0.7530 1.9097 2.4979 8.0519 0.1044 0.7959 0.5509 1.2219 0.9864 p-cresol sulfate p-Cresol sulfate 0.6094 0.5984 0.7238 0.2887 1.4881 1.7320 0.2211 0.2486 0.5535 3.2352 2.0756 1.0048 0.2419 0.7615 0.9726 0.8003 0.6902 2.0644 1.8393 1.7555 0.7041 1.4912 0.7775 1.0345 0.9558 0.8906 2.0161 0.1964 0.7896 1.0217 0.8071 0.6257 0.4488 1.0315 0.3103 0.6585 0.8949 1.1147 1.1890 0.3729 1.4425 1.3150 1.0094 2.4932 0.8513 2.0042 1.0678 2.1550 0.5782 1.5063 1.3986 1 1.3460 1.2652 1.1806 1.4056 0.0176 0.0470 1.6143 0.8557 0.7199 0.3519 1.0393 1.5653 0.3731 0.3345 2.2710 1.6702 2.0860 3.2893 0.2354 0.9748 0.8661 1.2250 1.1179 pentadecanoate (15:0) Pentadecylic acid 0.9967 1.3579 1.2612 1.3044 1.3719 0.8628 1.5761 1.1324 1.1157 0.6020 0.9836 0.9979 1.0266 1.3392 0.8010 1.5228 1.0057 1.7853 0.8677 1.8644 1.1257 1.0811 1.3430 1.1117 1.3206 0.9580 0.7201 0.6867 1.1279 1.5112 1.4252 0.7978 1.0583 0.9119 1.3685 0.5976 0.7926 0.6306 0.9196 1.1534 0.7811 1.0172 1.7909 0.8213 0.8622 0.9310 1.0281 0.5993 1.2147 0.9177 1.0002 1.2537 0.8386 1.2870 1.1799 1.0548 0.9152 1.0487 0.9414 0.6842 1 0.9345 1.1019 0.7735 0.6165 0.8858 0.4878 1.0771 0.7050 0.6687 0.8592 0.6614 0.9846 0.9406 1.2550 perfluorooctanesulfonic acid (PFOS) Perfluorooctanesulfonic acid 1.0136 0.5159 0.5319 0.4882 1.6350 1.3552 1.1404 1.5263 1.6759 1.5985 0.3573 0.7109 0.8086 0.5982 0.1045 1.5083 0.5922 0.9304 1.0703 1.4795 1.4611 0.7776 1.4944 0.9447 1.1647 0.5108 1 1.0005 2.0251 0.4475 0.7756 0.3203 0.9732 1.2222 0.9283 0.3939 1.3070 1.4036 0.4227 1.0173 0.7892 0.8054 0.5374 1.0628 0.8379 1.0974 2.3674 0.8507 1.7969 1.8617 1.8349 0.8738 1.9338 1.4683 0.1767 0.7427 0.5816 1.2375 0.9062 1.2091 0.5458 0.9341 0.9010 0.7019 0.9808 1.3788 0.9045 1.5494 1.8448 1.2032 1.6023 1.0702 0.6322 1.3093 1.2126 phenol sulfate Phenyl hydrogen sulfate 1.6416 1 1.6782 0.8492 0.7400 1.2302 1.1823 0.9745 0.7062 1.7269 0.8305 1.8748 0.1158 2.4807 0.6539 1.3102 0.6958 0.9345 0.5934 0.7754 1.9360 1.8088 1.0007 1.0650 1.5140 1.1613 0.6262 0.6589 1.0893 0.7110 1.0340 0.6177 1.2098 0.5749 0.7790 1.5501 0.4975 0.6865 0.8587 2.5943 0.8977 1.4760 0.5813 0.8843 1.2945 1.0680 1.3600 1.0453 2.3065 0.8241 1.2020 1.0766 0.7910 2.0726 0.3642 2.3599 2.2809 1.6229 0.8166 0.9402 0.5376 0.6395 1.1062 6.3281 2.0695 2.4235 4.6475 0.8005 0.6820 0.8102 0.2300 0.7470 0.9856 2.0505 0.5654 phenylacetate Phenyl acetate 0.4227 0.4227 0.9497 0.4227 0.4227 1.2725 0.4227 0.4227 0.6978 2.8241 2.9332 0.5434 0.4227 0.4227 0.4227 0.6166 0.5539 1.4638 1.3152 0.9924 0.8507 0.9752 0.4227 2.1183 0.7719 1.6084 3.9363 0.4227 0.7316 0.4227 0.7026 0.4956 0.4227 1.3514 0.4227 1.0105 0.4227 1.5643 0.4797 0.4227 1.0382 0.6286 1.0598 2.9452 0.4859 1.2381 0.9317 1.0076 0.4227 0.6996 0.4227 1.8475 1.4077 1.2690 0.4227 0.7326 0.4227 0.4227 0.8677 0.8728 1.0794 0.6701 0.6750 2.2393 0.7273 0.4227 1.8008 1.0735 1.5992 2.1067 0.4227 0.9266 0.6136 1.9017 0.4227 phenylacetylcarnitine 0.4387 0.4604 1 0.5479 1.1895 0.9923 0.0881 0.0881 0.3102 2.7562 1.3826 1.5598 0.3926 0.0881 0.3678 0.0996 0.6912 1.7047 3.1187 0.8737 0.7418 1.5681 1.1058 3.5323 1.3293 1.5227 1.9873 0.1122 1.1156 0.5802 0.4646 0.2735 0.1256 1.9691 0.0881 2.0814 0.5202 1.7068 0.3645 0.3932 1.4104 0.5594 0.3925 7.1666 1.4084 1.4363 1.5545 2.7864 1.1947 0.5189 0.3826 0.3988 0.8574 1.0779 0.9375 1.1761 0.1577 0.0881 1.8581 1.0061 0.7728 0.8973 0.4749 4.7823 0.6023 0.2418 1.5802 2.4502 1.3363 2.1441 0.6240 1.2804 2.2685 4.4211 0.6754 phenylacetylglutamate N-Phenylacetylglutamic acid 0.9474 2.1702 1.4289 0.2894 1.1825 0.9306 0.2894 0.2894 0.3423 3.2217 3.4461 1.9878 0.8617 0.3108 0.8450 0.2894 0.6948 2.4503 1 1.6189 0.7021 1.3137 2.4323 0.9463 0.6078 0.9222 1.5639 0.2894 1.6970 0.8332 0.8137 0.5063 0.5211 0.9378 0.2894 1.1176 1.1925 1.3401 0.6001 0.8952 1.3110 0.6550 1.0276 4.6715 0.9153 2.4366 2.0161 1.6022 0.7820 1.3129 1.8495 0.5157 1.0932 1.0989 0.5441 1.7185 0.2894 0.2894 0.8696 0.2894 1.1921 0.2894 0.5816 2.0287 0.3622 0.3854 2.3238 1.6389 0.8328 1.7314 0.2894 0.5660 0.5325 2.1378 0.4862 phenylacetylglutamine alpha-N-Phenylacetylglutamine 0.6001 1.6069 1.5123 0.5705 1.0881 0.7910 0.1461 0.1304 0.4514 3.3037 2.7436 1.3679 0.9226 0.2891 1.0516 0.4424 0.7531 2.0959 1.3199 1.3064 0.6007 1.3495 1.5696 1.0705 0.7723 0.9289 1.8515 0.1701 1.0604 0.6403 0.7730 0.4513 0.7055 0.8617 0.2460 1.4443 0.8550 1.4927 0.9976 0.6217 1.2122 0.6872 0.7243 2.7766 1.0308 1.5346 1.7633 1.8031 0.5999 1.2858 1.3580 0.8342 1.2370 1.1745 1.0942 1.6976 0.1441 0.2096 1.4126 0.6665 1.0844 0.4238 0.8607 2.1800 0.8830 0.6594 2.0977 1.6633 1.6357 2.1183 0.2413 0.8060 1 1.7132 0.6344 phenylalanine Phenylalanine 0.8186 0.8657 0.9458 0.9060 0.9367 0.8488 1.1258 0.9797 1.1362 0.9715 0.8864 0.9739 0.9922 0.8163 0.7234 0.9579 0.7523 0.9699 0.8338 1.0687 0.9666 0.9511 0.9490 0.9997 1.0271 0.9244 1.0128 1.0302 0.9948 1.1156 1.0072 0.8572 0.9294 0.7063 0.8216 0.9776 0.9130 0.8761 1.1759 0.9953 0.9369 1.0102 0.8640 0.9826 1.1271 1.0143 1.0950 1.1304 1.2588 1.2956 1.0159 1.0058 1.1626 1 1.1487 1.1853 1.0366 1.0515 1.1124 1.0461 0.9019 1.1064 1.1551 0.9752 0.9651 1.0385 1.1229 1.0387 1.0702 1.1123 1.0538 1.0823 1.0739 1.0206 1.0967 phenyllactate (PLA) Phenyllactic acid 0.5137 0.6307 0.8491 0.5687 0.7130 0.8132 1 0.8525 1.2044 1.3847 0.7047 0.6039 1.0803 0.6287 0.5006 1.0572 0.4493 0.8960 0.5083 1.7301 1.0310 0.9736 0.8714 0.7004 0.7619 0.5500 0.5593 0.8708 1.1464 1.0138 1.1493 0.5917 0.8958 0.8521 0.8003 0.9539 0.8578 1.0085 1.1840 1.6830 1.4287 1.5650 0.6197 0.7614 1.7115 1.2816 1.3291 1.9101 1.1623 1.4881 0.9942 1.2419 1.1392 0.8862 1.0489 1.1362 1.0034 0.9621 0.9485 1.7376 1.1083 1.1232 1.3480 1.0859 1.6039 1.3156 2.3295 0.8810 1.4591 1.1643 1.1810 0.8883 0.9402 0.9468 1.8573 phenylpyruvate Phenylpyruvic acid 0.6760 0.7702 0.8557 0.6619 1.0340 0.5924 1.1188 0.6406 1.2945 1.0116 0.7170 1.1434 0.8805 0.7593 0.5534 0.6803 0.5657 0.6512 0.8980 1.5856 0.9435 0.9527 0.9543 1.2456 1.1569 0.7443 1.2191 1.2456 0.8823 1.5557 1 0.5821 0.6165 0.5905 0.3789 0.9992 0.9868 1.2072 0.6959 0.8856 1.9907 1.2561 0.5698 1.3258 1.2763 1.2145 1.6626 1.4122 1.3208 1.4453 0.9407 1.0490 1.4302 0.5230 0.8111 1.2922 0.6448 0.6201 1.0977 1.5351 0.8437 1.3445 1.7333 1.0402 0.9161 1.2672 1.9047 0.9651 0.8565 1.3100 1.4513 1.3222 1.4728 1.2887 1.5151 phosphate Phosphoric acid 0.8592 1.0020 1.2077 1.2547 1.0012 1.0789 0.9073 0.8505 1.0578 1.0858 0.8235 0.7715 0.9010 1.1408 1.0091 1.0295 0.9232 0.9763 0.8377 0.9468 0.9264 1.1300 0.8479 1.0919 1.0582 1.0849 1.0485 0.9955 1.2448 1.1780 1.0105 0.9482 1.0417 0.8805 1 1.2996 0.9139 1.1138 0.8510 1.0757 1.0769 1.2183 0.9236 1.0952 1.1808 0.9524 0.8589 1.0171 0.8112 0.7472 0.8859 1.1410 1.0551 0.9750 0.9508 0.8020 0.8159 0.7919 0.9287 0.7372 1.0042 0.9254 1.1369 0.9256 1.0775 0.9662 1.0712 0.8907 1.3056 1.1378 1.1737 1.0235 0.9618 0.9548 0.9353 phosphoethanolamine Phosphoethanolamine 0.6960 1.1111 1.4143 0.7352 1.0001 1.0430 1.1612 1.2101 1.2010 0.7263 1.0335 0.9355 1.1073 1.0354 1.5443 1.6393 0.9495 1.1053 0.5178 1.2220 1.4004 1.1282 0.7254 1.4138 0.9610 0.7367 0.7796 0.5604 0.8429 1.0131 1.5382 0.6015 0.5604 0.9251 0.8533 1.3106 0.7506 1 0.7654 0.7983 1.5034 1.1120 1.3580 1.1912 0.7393 1.0352 1.3456 1.0868 1.0390 0.9262 0.7082 1.3102 0.6579 0.5459 1.4369 1.1053 0.8373 0.4155 0.8924 1.2143 0.6521 1.3160 1.2922 1.1630 0.8739 1.0822 0.9482 0.8975 0.8779 0.7766 0.9168 0.8119 1.2971 0.7961 0.9570 phytanate Phytanic acid 0.9702 1.5378 1.4144 1.2158 1.6700 0.7697 0.8383 1.0260 1.6802 0.4860 1.1400 0.3629 1.0356 1.2050 0.5217 1.3843 0.8652 3.7274 1.2306 1.8730 0.7888 2.7147 1.2582 0.7775 0.7548 0.6393 1.7944 0.3982 0.8267 1.5006 0.4784 0.6153 1.1159 0.5145 2.9702 0.8252 1.1257 0.6069 0.7446 1.1768 0.7742 0.5588 0.5909 1.7736 2.0118 1.2236 0.9735 1.1214 0.8106 0.8776 0.5459 1 0.9935 1.6219 1.2471 1.1034 0.7943 1.0748 0.6255 0.6845 1.0537 2.2319 2.2359 0.8508 0.7542 1.4921 0.5490 1.1383 0.9237 0.6238 0.5969 1.2692 0.8793 2.4369 1.6041 picolinate Picolinic acid 0.9021 0.3856 0.9081 0.6208 0.7185 1.8058 0.9646 0.6080 1.1269 0.5821 0.3856 0.5747 0.9039 0.7648 0.5676 1.6831 0.5107 1.6086 0.5128 0.8864 1.2034 0.8147 0.7427 1.4280 0.8666 0.9935 1.5268 1.0177 0.4717 0.9636 1.0072 0.7521 0.6425 1.7223 0.9343 1.0222 1.0507 1.6067 1.4803 1.3287 0.7657 0.6839 0.7701 0.9538 1.4295 0.8769 1.1866 0.8316 1.0316 0.7214 0.4641 2.0598 1.5842 1.4501 1.2933 1.3744 1.0065 0.6122 1.2005 0.9415 0.6738 3.2974 1.1977 1.6778 1.5325 0.9264 1.5936 1.1975 1.6434 1.6252 1.4917 1.0867 0.9853 2.0698 1.6799 pimeloylcarnitine/3-methyladipoylcarnitine (C7-DC) CAR DC7:0 1.0469 1.2817 1.2574 0.4236 0.6588 0.7489 0.4857 1.6653 1.3463 2.7867 1.4679 0.2016 1.0390 1.8832 2.7484 1.2261 1.2053 0.8654 1.2267 1.6302 1.1290 0.8376 0.5701 0.7966 0.7853 0.5829 0.7235 0.3226 0.7194 0.9322 0.7258 0.6060 1.6200 0.8771 1.9799 0.9698 1.2475 0.9050 0.5769 0.8317 1.1739 0.6443 0.5441 1.7199 1.0150 2.4140 1.1621 1.9584 0.2651 1.1341 0.2016 0.7804 0.9850 1.6699 0.7511 0.6401 0.2562 2.1238 0.8623 0.2016 0.2016 0.5052 1.9914 1.5096 18.7050 0.3831 2.7890 1.0821 0.7866 1.6950 0.3258 1.2407 1.4450 0.9585 1.4509 pipecolate Pipecolic acid 1.4225 0.7135 1.4332 0.4673 0.4157 0.6032 0.6523 1.3947 1.1758 1.2424 0.5751 4.9434 0.6336 1.2537 1.3288 6.7184 0.4867 1.0140 1.2006 10.9970 5.4953 0.7823 2.0517 0.4504 0.3352 1.9025 0.9127 1.0350 1.0269 0.6052 0.7515 0.5047 1.2540 1.3209 3.9863 0.6837 2.0981 1.4340 2.6720 2.3896 0.8520 0.7705 1.4308 3.1116 0.4822 1 3.1853 0.7857 0.5217 1.1222 1.2130 0.7592 2.9916 1.0042 0.5974 1.1351 0.5321 0.9942 0.5884 0.7963 0.2923 1.3805 0.8907 0.9040 0.7890 0.4002 1.1567 2.1651 0.9608 1.0034 1.0852 0.9354 0.6627 0.5247 0.7843 piperine Piperine 0.6026 1.6891 0.9108 0.2998 4.7644 1.5862 4.0650 6.5866 0.4202 0.0325 2.3761 0.2818 0.1705 1.8380 0.7279 3.3489 1.4894 1.3201 2.4931 0.2372 0.1885 0.8514 0.3518 0.7331 0.9427 0.3525 1.9858 0.7776 0.6790 0.9269 2.0110 1.7054 2.5383 0.2252 6.4747 12.7552 1.0425 0.5156 6.9047 1.6752 0.0270 8.1101 0.3969 0.8550 0.5099 1.2697 1.2513 0.4246 0.6674 0.0471 0.5635 0.3212 9.5186 0.4526 3.3426 2.5079 2.0812 0.9001 1.0947 0.8840 2.4879 6.5900 0.6360 6.9209 3.0070 5.1208 0.0147 3.8432 2.3598 1.8496 1.9692 0.5042 0.3160 0.0828 1 pregnanediol-3-glucuronide Pregnanediol-3-glucuronide 1.0552 1 0.8708 0.4742 8.3425 0.9129 2.2708 0.8382 1.4577 0.9507 1.5954 0.2029 2.7639 0.7386 4.4177 1.2763 2.7245 10.0529 4.1729 1.3524 11.2237 1.4548 6.0838 6.6251 0.2781 24.8858 0.8923 3.8588 1.8351 1.6961 1.4221 1.2100 2.9923 0.8960 0.5761 0.4319 0.3893 0.9760 4.9658 1.0222 6.0835 0.9449 0.8865 0.9823 0.8249 2.7175 1.3011 1.1345 1.1109 0.7715 0.6684 1.3675 1.2496 0.8592 0.4544 0.3691 0.4239 0.8748 0.6709 0.7170 0.4820 0.4079 2.0049 0.2572 1.3214 0.8670 0.6143 1.7353 1.0572 0.7235 0.1167 0.8758 2.3104 0.5939 0.5255 pregnanolone/allopregnanolone sulfate 3alpha-Hydroxy-5beta-pregnane-20-one 0.5874 0.6685 0.6930 0.2226 14.5575 0.7537 1.2249 0.2226 0.2226 0.2226 0.5462 0.2226 2.1810 0.2226 2.4747 0.2226 1.2168 5.3445 2.9638 1 7.2536 0.2226 3.8649 5.4958 0.2226 29.2463 0.6296 5.1360 0.6053 0.6265 3.2057 0.2226 1.8378 0.4725 0.2226 0.2226 0.2226 0.7227 3.2266 0.6518 3.7920 0.2226 0.2226 0.9410 0.3094 0.7599 0.2226 1.4675 1.0711 0.2226 0.2226 0.7611 0.2226 0.2226 0.2226 0.2226 0.4458 0.3192 0.2226 0.2226 0.2226 0.5393 2.0728 0.2226 0.2226 0.2226 0.2226 0.9991 1.4855 0.7849 0.2226 0.4599 1.1686 0.2226 1.2771 pregnen-diol disulfate* 1.0144 1.1702 1.2629 0.7950 0.9220 1.5481 0.9660 0.8787 0.6138 0.1985 0.3991 0.4139 1.5333 1.1262 0.6002 0.6872 1.4264 0.8965 0.8249 0.9882 0.9652 0.7432 0.8590 1.7353 0.6999 1.1743 0.6254 0.5146 0.6460 0.6267 0.7417 0.8750 1.5047 0.5151 1.0651 0.6744 0.5417 0.2504 2.0065 1.2416 0.9738 1.0028 1.0538 1.4060 1.2530 1.5744 1.9138 1.3907 1.2996 1.2667 0.9499 1.1081 0.8653 1.6758 0.9074 0.5724 1.0014 0.4557 1.1381 2.0662 1.1305 1.1288 1.5692 0.6670 1.5440 1.1001 0.7742 1.1578 1.3859 1 0.6028 1.0865 1.5209 1.6007 0.6244 pregnenolone sulfate Pregnenolone sulfate 0.6730 1.3128 1.1583 0.6034 1.1578 1.0893 0.9979 0.5390 0.8702 0.1606 0.4324 0.0874 2.8789 1.2574 0.5614 0.5367 1.9225 0.8557 0.7891 2.3010 2.4486 1.1633 0.6543 1 0.0874 3.4164 0.7236 0.6807 1.3486 0.7661 0.6101 0.4311 1.2984 0.5048 0.5379 0.4086 0.4670 0.7947 1.5200 1.0005 0.9651 0.7208 1.7993 1.2657 1.4622 2.5547 1.5502 1.2111 1.1110 1.1890 0.4867 1.1542 0.5275 1.2832 0.5503 0.5105 0.5167 0.5043 0.5575 1.4657 1.3264 0.9586 4.0678 0.2512 1.4502 1.1158 1.0012 1.3427 1.5684 1.1057 0.0874 1.0920 2.1537 0.9938 0.7446 pregn steroid monosulfate* Pregnenolone sulfate 0.7895 0.7898 1.1305 0.6874 1.3042 1.2862 1.3368 0.7820 0.8093 0.2585 0.4019 0.3533 2.2427 0.7912 0.5540 0.4937 2.3083 1.0100 0.9870 0.9839 1.5005 0.9000 0.7187 1.0015 0.4348 1.2633 0.8211 0.7276 0.9815 0.8775 0.8499 0.6057 1.3537 0.4538 0.5037 0.6812 0.4263 0.3782 1.3285 1 0.7533 1.1300 0.8158 1.7809 1.9271 2.1877 2.5786 1.5947 2.2607 1.6021 1.0273 1.1614 0.8861 1.6004 0.7714 0.7104 0.9621 0.8473 1.2639 1.3539 1.0479 0.9038 3.3880 0.5887 1.0877 1.4532 1.4604 1.5589 1.5841 1.4359 0.3197 1.2167 2.1919 2.1324 1.2242 pristanate Pristanic acid 0.2367 0.8465 1.6067 1.2341 1.2312 0.9041 0.9969 0.6291 1.4072 0.2367 1.4748 0.2367 1.0075 0.7867 0.3563 1.3270 0.8310 3.3268 1.2588 1.7132 0.6504 1.0403 0.5319 0.2367 0.2367 0.6257 1.5531 0.2367 0.2367 0.2367 0.3794 0.8766 0.9018 0.2367 2.3319 0.2367 0.9509 1.1879 0.9445 1.0741 1.0277 0.5941 0.4730 1.8377 0.9586 1.2203 0.6133 0.8460 0.9495 0.9365 0.2367 1.9562 1.4726 1.7312 0.8213 1.2515 0.2367 1.4097 0.4103 0.7502 0.2682 1.2149 1.8435 0.6256 0.9261 1.1732 0.7553 1.0994 1 1.3008 0.2367 1.3149 0.8028 1.2825 1.2744 pro-hydroxy-pro Pro-hydroxyPro 0.8483 1.5752 1.1234 0.9489 0.8665 0.8672 1.0012 0.8021 1.7301 1.7342 0.9090 0.7601 0.9988 0.5703 1.9573 0.7373 1.0975 0.7890 0.7477 1.1861 1.2356 0.9222 0.7572 0.8226 1.2380 1.3154 0.5948 0.9684 1.1987 1.4381 0.6991 0.6305 0.8829 0.5233 1.3695 1.3324 0.9271 0.7498 0.8966 1.0366 0.7301 2.1563 0.7129 0.9663 2.3601 1.2281 1.5117 2.1124 1.2550 1.4392 1.7379 1.5569 0.9706 1.3583 1.3699 1.4033 0.8035 0.9373 1.7098 0.7745 0.9501 0.8225 2.7146 0.9389 1.2923 1.3846 0.9023 0.5233 1.9442 1.5820 0.6258 0.9657 1.6639 2.2209 1.1536 proline Proline 0.8049 0.7907 0.8266 0.8487 0.7873 1.0218 0.9332 0.9981 0.9172 1.0437 1.0443 1.1025 1.3191 0.7649 0.8103 1.2083 1 0.9861 0.8873 0.9194 0.9616 0.8953 0.8955 0.6708 0.7354 0.8122 1.1538 0.9766 0.7489 1.2131 0.9819 0.7656 1.0834 0.6610 1.0925 0.8149 0.7724 0.6981 0.9634 0.9016 1.0638 0.8919 0.9160 1.1611 0.9780 1.1836 1.0475 1.0591 1.3211 1.0968 0.9167 1.2946 1.2593 1.0489 1.2273 1.8549 1.0555 1.1595 1.2720 0.9202 1.0892 1.0525 1.0284 2.3880 1.0626 1.6116 1.1105 0.8666 0.7906 1.5722 1.0433 1.0264 1.1643 0.9623 1.4542 prolylglycine Pro-Gly 0.6312 1.3644 0.6433 0.8618 0.8555 0.9001 0.7948 0.9646 1.1826 0.9729 0.8295 1.0994 0.9105 0.8243 1.1036 1.0283 1.0140 0.2531 0.6492 0.8789 1.4604 0.9782 0.5498 0.6433 0.7845 0.4195 1.4674 0.9362 0.6807 0.7172 1.0644 0.4730 0.6845 0.2531 1.1239 0.9086 0.7962 1.5477 1.1620 1.0118 0.3885 1.5188 0.6969 0.9569 1.1517 2.7264 1.6175 1.1347 1.1763 1.4912 2.0698 1.3394 1.4448 1.7452 0.9159 2.7621 0.9481 0.9748 1.5154 1.6310 0.7867 1.2191 1.0433 1.2473 1.0283 1.1264 3.4256 0.5934 1.2077 1.8881 0.4537 0.9746 1.2557 0.9882 2.0862 propionylcarnitine (C3) CAR 3:0 0.6181 0.5951 0.5857 0.7647 0.8605 1.3105 0.8977 0.7685 1.0277 1.1263 1.3512 1.0943 0.5726 0.6746 0.7120 0.6832 1.1311 0.8519 1.3241 0.8235 0.6930 0.9011 0.4426 1.1016 0.7485 0.5674 0.8837 1.1484 0.8340 1.2219 1 0.7218 0.7032 0.6148 0.2401 1.1487 0.6865 0.8630 0.8210 0.8074 0.8987 0.7318 0.4425 2.4141 1.0279 1.0742 1.6955 1.6869 2.4521 0.8059 1.5910 0.9323 1.6959 1.2748 1.3885 1.4833 0.9455 0.9259 1.7676 1.2751 1.2216 1.6794 0.9269 1.5325 1.2123 0.8007 1.0710 1.0080 1.1910 1.7683 1.0884 1.5533 3.3495 1.8717 1.7969 propionylglycine Propionylglycine 0.5966 0.3307 1.5161 0.7175 1.8831 2.2467 0.8892 1.0016 0.8420 3.9432 4.1215 0.8199 0.3973 0.3012 0.8721 0.9468 0.8939 0.3012 1.9287 0.3012 0.7250 0.3012 0.5197 0.3012 0.3012 0.3012 0.7452 1.6112 1.1248 1.0871 1.0687 0.3012 1.0541 0.3012 0.3012 1.0795 0.7579 0.9670 0.3012 0.7685 0.8881 0.6181 0.8655 2.4009 0.7018 0.8052 1.9575 1.1772 0.9386 1.7112 1.3691 1.8526 0.8020 0.3012 1.1503 1.1859 0.3012 0.5607 0.9634 0.8328 0.9984 0.3012 1.5448 1.0030 1.9698 1.2178 3.1660 0.7294 3.0232 1.3407 0.4302 0.8976 2.3958 2.1850 1.9229 propyl 4-hydroxybenzoate sulfate 2.8403 0.0737 0.9360 0.5456 1.2142 0.0737 3.1526 1.2516 2.2534 0.6101 0.6593 0.5641 0.0737 0.0737 1.1000 9.0799 6.6896 0.3099 0.2693 0.0737 0.9449 6.8520 0.1973 0.0737 0.0737 6.4928 7.8760 1.4316 0.1271 0.7734 0.5139 16.1976 0.0737 0.1884 0.0737 1.5921 1.5953 0.4928 0.3788 1.7207 0.1745 0.0737 0.0737 3.1311 0.0737 8.5114 0.0737 0.0737 0.0737 0.0737 0.0737 0.0737 0.1123 1 0.6899 0.0737 0.0737 0.0737 0.0737 1.7104 0.1029 2.9855 0.0737 0.0737 0.0737 0.0737 1.3652 0.0737 0.1526 0.0737 0.4701 1.6129 0.0737 0.0737 0.0737 pseudouridine Pseudouridine 0.8262 1.3387 1.1553 0.8008 1.0096 0.9521 1.2346 0.7718 1.0588 1.1132 1.0859 0.8800 1.0024 0.8444 1.0655 0.9416 0.8564 1.0322 0.8890 1.2785 1.0299 0.7812 0.9623 0.9462 0.8501 0.7460 0.6995 1.0546 0.9927 0.8534 0.9685 0.8049 1.0081 0.7774 0.9765 1.1536 1 0.9483 0.9174 0.9782 0.7814 1.0190 1.1080 0.8906 0.9976 1.1569 1.2643 1.4339 1.2152 1.1079 1.1962 0.9890 1.0708 1.1708 0.8772 1.0508 0.8895 1.3108 1.1103 1.0518 0.8885 0.9429 1.1034 1.0283 1.1679 1.0095 1.0896 1.0945 0.8910 1.0672 0.8599 0.9789 0.9333 0.9245 1.1129 pyridoxal Pyridoxal 1.2732 0.4784 2.0610 0.8164 0.9363 0.8141 1.5609 1.1771 1.0005 0.6601 0.4231 0.2089 4.2266 0.8795 1.8087 1.6255 1.0609 0.2089 0.4405 0.2453 1.6780 0.4443 1.3518 0.2089 0.8766 1.6386 0.5689 1.7622 0.7136 1.0049 1.5310 0.4452 1.1454 0.9950 1.7368 0.5947 2.1704 0.7081 0.9801 1.0875 1.0453 1.5897 0.9187 0.8059 3.4989 0.2089 0.3489 0.2898 1.9764 0.2089 1.1119 1.0746 1.2159 0.6045 0.5413 0.2089 0.2089 0.9766 0.2655 0.7747 0.7224 1.2891 1.5698 1.1938 0.7597 0.4564 0.8672 2.7562 8.5946 0.9995 1.2336 0.8770 1.2780 2.2393 0.2089 pyridoxate 4-Pyridoxic acid 0.7825 0.6834 1.3530 0.4591 0.8455 1.2259 1.8019 0.5717 1.2062 1.1155 0.7081 0.4416 2.9644 0.6642 0.6630 1.3825 0.6108 1.0006 0.4918 0.5638 0.9578 0.7671 0.9806 0.4936 0.9417 0.7218 0.4630 1.4833 1.8028 1.0076 1.2338 0.7003 0.8712 0.6863 0.7547 0.7294 1.1407 1.0863 0.6616 1.0590 0.6601 1.5820 0.4503 1.0455 1.2158 1.0014 1.0721 1.7944 1.4235 1.0559 1.6600 0.9468 2.2101 0.9534 0.5341 0.7072 1.0378 1.2677 0.5810 1 0.7899 1.2175 2.3198 1.1891 1.2571 0.7840 1.5876 1.3850 5.8703 0.9732 1.0593 1.0797 0.6893 1.7731 0.7452 pyroglutamine* Pyroglutamine 0.2871 2.2773 0.8788 0.4551 0.4158 0.8237 1.3970 0.4041 1 1.8829 0.6141 0.5050 1.1461 0.5960 0.4108 0.2583 0.4152 0.6535 0.4386 2.2988 0.6553 0.2587 1.5734 0.7647 0.3740 0.3095 0.3798 0.4735 0.6243 0.3112 0.3174 0.3390 1.7427 0.4042 0.9842 0.7073 0.7602 1.4312 0.7536 1.2583 0.3749 1.2173 1.2835 0.3723 2.0370 2.1177 2.4496 2.5759 2.2092 1.1448 1.0651 0.9973 1.2922 1.7890 1.8773 1.2744 1.6677 2.3167 2.0577 0.9239 1.7349 1.3665 1.2051 1.3635 1.4781 1.8262 1.7041 0.6644 1.4018 1.1655 0.3895 1.3833 1.5236 0.9192 1.5644 pyrraline Pyrraline 0.5710 0.5410 0.7596 1.0481 0.3125 1.7643 1.6206 1 0.4663 1.8652 1.8531 3.7291 0.5918 1.2040 2.0703 2.0201 0.4991 0.3555 0.2759 1.1271 1.2867 0.8999 1.9114 0.2102 0.2102 1.0047 0.5005 1.4196 0.9606 1.2377 0.9436 0.2102 1.7618 0.2102 0.2102 2.7317 1.2655 3.7582 0.4898 0.3659 0.2576 0.6441 0.2102 3.1116 0.5027 0.2102 0.4911 1.2814 1.2067 0.9728 0.3141 0.7448 0.5526 0.8482 1.4744 3.0854 0.5107 0.6733 2.9894 0.2102 0.3976 0.6768 1.7241 1.1068 3.5851 3.4802 4.9405 0.2470 0.5405 1.4002 0.2102 0.5158 1.2543 1.1046 0.9653 pyruvate Pyruvic acid 0.8960 1.0380 1.0648 0.7956 0.8694 0.9190 1.0661 0.9961 1.0586 0.8168 0.9075 0.9723 0.8744 0.8522 0.7683 0.8915 1.0718 1.1877 1.0740 1.0788 0.9023 0.8407 1.0976 1.0097 0.9758 0.8077 0.9424 1.3791 1.1096 1 1.3961 0.7663 0.8721 0.7856 0.9264 1.1172 0.9150 1.2613 0.7521 0.9672 0.9194 0.8931 1.0193 1.2740 0.8873 1.0973 1.0566 1.1163 1.0581 1.0775 0.8711 1.0251 0.8434 1.1095 1.1318 1.4363 0.8221 1.2963 0.9781 1.1708 1.4289 1.0569 0.9607 1.0525 0.8089 1.1632 0.9734 0.9569 0.7700 1.2147 1.5382 1.2296 1.3483 0.8617 1.1212 quetiapine Quetiapine 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 quinate Quinic acid 0.1115 0.9959 0.7379 0.6328 1.4171 0.8202 0.2188 0.1984 0.0586 10.3790 3.8417 0.2739 0.1613 0.2153 8.2163 1.0140 1.5302 0.7126 0.3770 5.0461 12.3143 0.0445 18.9224 6.5882 0.1933 0.1666 0.0450 10.5873 0.8515 4.6869 0.0316 0.3673 1.0041 0.1385 2.6372 5.2459 1.8087 3.3903 4.2895 2.3022 0.0316 0.7120 0.2978 0.5176 0.1151 8.5468 1.1654 0.2045 0.0316 0.2226 0.1548 3.0436 8.0680 0.0893 3.6129 5.0583 17.5704 25.5491 1.3626 0.0316 0.0964 0.1496 7.4760 0.4144 18.2782 1.4360 11.5077 7.5076 0.1658 0.6235 11.8304 5.3815 0.1013 7.9425 0.4683 quinine Quinine 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 1.6450 0.3550 0.3550 0.3550 0.3550 0.3550 0.3550 quinolinate Quinolinic acid 0.7120 0.5336 1.1258 0.7848 1.5450 1.4621 1.4530 0.4251 1.1371 1.1989 1.3532 1.0452 0.7522 0.4527 1.1010 0.9655 0.7682 0.8392 0.6158 1.2043 0.7804 0.7420 0.9495 1.7017 1.0684 0.8517 0.8155 1.2330 0.6390 1.2591 1.3137 1.1042 0.6648 0.5388 0.7372 0.4248 0.8045 1.1840 1.0627 0.5977 0.5906 0.9984 1.1299 0.7935 0.6435 0.6853 1 1.7572 1.1398 0.8109 0.9080 1.0358 0.7723 1.1440 1.0332 1.6479 0.6748 1.1640 1.5361 1.3078 0.7792 0.8420 0.9406 1.1149 1.3988 0.9007 1.1561 1.0114 1.0387 1.2626 1.0677 0.8799 0.8256 1.3147 1.8844 retinal Retinal 2.7704 2.7757 1.0869 0.6351 0.8016 1.0940 0.2569 0.2227 0.5416 0.8130 0.5981 0.9567 1 1.3652 1.0694 0.8477 0.4899 2.0980 0.6901 1.0572 0.9926 0.8145 0.7907 1.1076 1.0830 0.9083 0.5711 1.4371 2.4619 0.9737 2.2386 0.2307 0.8796 0.4587 0.7033 2.3081 1.1642 1.5728 0.7233 1.6811 1.1734 0.7777 0.8142 1.0183 1.3970 2.0522 1.4928 1.5837 1.2417 0.6968 1.1818 1.0371 0.9808 0.4489 0.2227 1.7082 0.9670 1.9976 0.4136 0.2227 0.3759 1.0907 0.3198 1.2814 1.0726 1.4156 0.6019 0.9673 1.6898 0.9214 1.4824 2.0668 0.5352 0.7803 1.3597 retinol (Vitamin A) Retinol 1.2806 1.4335 1.1100 0.7376 0.8780 1.0074 0.7203 0.8186 1.1967 0.9120 0.8529 0.6416 0.7963 0.6578 0.6031 1.0114 0.5595 1.2758 0.7469 1.2914 1.0579 0.8890 0.9692 1 0.9017 0.7832 0.7826 1.3053 1.4179 0.9835 1.0956 0.6487 0.8822 0.9554 0.8522 1.3070 1.3952 1.5392 0.8959 1.1346 1.0846 1.1083 0.9122 0.8692 1.0668 1.5597 1.8907 1.2905 0.8031 0.9838 1.4855 0.9520 1.4918 0.9380 0.6634 1.6283 1.0208 0.9642 1.0020 1.4728 0.6499 0.9094 1.0632 1.1826 1.0233 1.2635 1.0410 1.2424 0.9727 1.0310 0.9519 1.4279 1.0422 0.9775 0.9905 ribitol Ribitol 0.7224 0.9556 1.1527 0.9511 0.9189 1.1143 1.0920 0.8903 1.2040 1.2931 1.0381 1.0002 0.7565 0.9071 0.9499 0.9129 1.0016 1.1052 1.2991 0.9493 1.4545 0.6600 0.7346 0.8556 1.0423 1.0205 0.8424 1.2113 0.9127 1.0133 1.2821 0.7356 0.8563 0.8557 0.9973 1.0967 1.2397 1.1389 1.0966 0.8723 0.9629 0.9947 0.9806 1.7981 0.8761 1.0220 1.0001 1.0296 1.5085 1.0978 1 1.0958 0.9852 0.9733 1.0710 1.4152 0.8964 0.7486 1.1679 0.9101 0.9493 1.0566 0.9376 1.1363 0.9471 1.0132 0.9303 1.0187 0.9446 1.0919 1.1503 0.9982 0.9869 0.9964 1.4190 ribonate Ribonic acid 0.6662 1.2743 0.9776 0.7011 0.5908 1.1738 1.3020 0.9837 1.2875 1.2849 0.8690 0.9703 1.0147 0.9271 0.7553 0.5256 0.5683 0.9152 0.7930 1.1418 1.3998 1.1602 1.0586 0.9312 0.5936 0.6016 0.8434 1.1958 0.8234 1.6449 1.0425 0.8168 1.9111 0.8007 0.7007 0.9052 1.6061 0.7772 1.0763 1.2109 1.3145 1.1890 1.2753 1.0235 0.5749 1.1339 1.5921 1.0646 1.1313 0.7957 1.3020 1.1660 0.8210 1.1472 0.9277 1.0457 1.0759 0.8631 0.5936 1.1438 0.7573 1.1859 0.8529 1.3695 0.8540 1.2906 1.4380 0.8633 1.3061 0.5374 1 0.7313 0.8392 1.1034 0.9140 ribose Ribose 0.3656 1.7118 0.1380 0.1380 0.1380 0.1380 0.9591 0.1380 0.7582 0.1380 0.8469 0.1380 0.4953 0.1380 0.5427 0.9162 0.1380 0.1380 0.1380 0.1380 2.1787 0.9050 0.1380 0.1380 1.8289 0.7171 1.2806 0.1380 0.1380 1.2716 2.1339 0.1380 1.9336 0.1380 0.1380 0.1380 1.7424 0.1380 0.1380 1.3961 0.1380 0.9726 0.7763 0.6866 0.1380 0.5216 0.5525 0.1380 1.3175 1.4328 0.1380 0.1380 0.1380 0.1380 0.1380 0.1380 0.8296 0.1380 0.1380 0.1380 0.1380 1.1433 0.1380 2.0265 0.1380 3.7684 0.1380 0.1380 1.5635 0.1380 1.0274 0.1380 0.1380 0.5785 1.4773 S-1-pyrroline-5-carboxylate 1-Pyrroline-5-carboxylic acid 1.1095 0.9360 0.8912 0.8420 0.6184 1.1661 0.7592 0.9244 1.1416 1.2635 0.7960 0.8070 1.4332 1.0507 0.7000 0.8854 0.9368 0.9799 0.9916 1.1139 0.8560 0.7365 0.8518 0.8286 0.7486 0.8697 1.0394 1.2558 1.1484 0.9450 0.8625 0.7045 0.8610 0.5137 0.9731 1.0215 1.0125 0.5454 1.0470 0.9819 1.4860 0.8457 0.8200 1.3009 1.2848 1.1921 0.9514 1.2166 1.5478 1.0449 1.2294 1.0463 1.0983 0.9519 0.7794 2.4797 1.2978 0.7328 1.2840 1.1978 1.9626 1.8907 0.9505 1.7009 1.5058 1.5972 1.5489 0.6452 1 1.1178 0.9928 0.7823 1.3041 1.3749 1.6803 saccharin Saccharin 0.4230 0.4230 0.4230 0.4230 0.4230 0.4230 0.4230 0.4725 0.4230 0.6816 1.0347 0.4230 0.4230 0.4230 0.4230 0.4230 0.4230 0.4230 0.4230 0.4230 0.4230 0.4230 0.4230 0.4230 0.4230 0.4230 0.4230 0.4230 0.4230 1.9336 0.4230 0.4230 0.4230 0.4230 0.4230 0.4230 0.4230 0.4230 0.4230 0.4230 0.4230 0.4230 0.4230 0.4230 0.4230 0.4230 2.3767 0.4230 0.4230 0.4810 0.4230 0.4230 0.9779 0.4230 1.0394 0.4230 1.0221 9.6693 0.4230 0.4230 0.4230 0.4230 0.4230 0.4230 0.4230 0.4230 0.4230 0.4230 0.8265 0.4230 0.4230 0.4230 0.4230 0.4230 0.4230 S-adenosylhomocysteine (SAH) S-Adenosylhomocysteine 0.6025 0.7129 1.7748 0.4811 0.4811 1.0660 1.6285 0.9630 1.1580 1.1652 1.0217 0.6968 0.4811 1.4317 1.5329 0.7113 0.9502 0.8912 0.7800 1.2733 0.8518 0.9072 0.6333 0.4811 0.8918 1.1344 0.9472 0.8343 1.8129 0.7121 1.7068 0.5949 1.5636 0.4811 0.7802 2.3279 0.5460 1.1266 1.2920 0.5264 0.8885 1.3539 0.6179 1.6927 0.8778 1.3610 1.3475 1.3815 1.1362 1.2424 1.1733 0.7365 1.4294 0.9710 1.3098 1.2166 0.7837 2.9388 1.5562 1.2634 0.7784 0.8594 1.1810 0.7816 1.4856 1.1106 0.9972 0.4811 0.4811 1.0028 0.8312 0.4811 0.8807 0.9203 0.8592 salicylate Salicylic acid 1.7288 0.2214 0.6799 0.4578 1.2646 1.8249 1.0722 0.5811 0.7214 0.4935 1.0479 0.4355 0.6417 2.0840 2.8136 2.4557 1.5962 3.3081 0.5300 0.7989 2.8610 0.7878 0.5065 0.1152 0.4211 0.3475 2.3486 1.4630 0.4716 0.6969 0.8628 0.4302 0.3257 1.2979 1.1240 1.1449 1.3236 0.9181 0.7147 1.3163 0.2714 0.9899 1.5442 1.0155 1.0101 2.4470 1.4233 0.4416 0.3072 1.0444 0.1152 3.9219 5.4519 1.1498 1.6019 0.4885 0.5897 3.0855 1.5310 0.3791 0.4975 0.7749 1.2624 1.5615 0.6157 0.6378 2.3609 1.1125 0.5251 1.3037 0.4720 1.0582 0.5836 0.5051 1.1442 salicyluric glucuronide* Salicyluric glucuronide 1.7734 0.5493 0.5493 0.5493 0.5493 0.7615 1.0113 0.5493 0.5493 0.5493 0.8909 0.9785 0.5493 0.8968 1.6636 1.1215 0.5680 0.9842 0.5780 0.5493 1.5811 0.5627 0.5493 0.5493 0.5493 0.5493 0.8059 0.7490 0.5493 0.5493 0.5493 0.5493 0.5493 0.5493 0.5493 0.5493 2.2488 0.5493 0.5493 0.5493 0.5493 0.8689 0.9887 0.7908 0.5493 2.9419 1.2688 0.5493 0.5493 0.5493 0.5493 0.5493 1.4231 0.5493 1.6420 0.5493 1.0692 1.2648 0.8781 0.5493 0.5493 0.5493 1.7039 1.5108 0.7772 0.5493 1.6948 0.5493 0.5493 0.5493 1.2386 0.5493 0.5493 0.5493 0.5493 S-allylcysteine S-Allylcysteine 1.0008 1.0986 0.6459 0.2252 0.0515 0.1324 0.1620 1.0433 0.0515 0.2842 0.7985 0.0749 0.5671 3.2017 1.1247 0.6041 2.7119 1.7821 0.6703 2.6030 1.3624 1.9683 0.4736 0.0515 5.1848 0.6903 1.3064 0.8842 0.2783 0.5562 0.3194 1.5151 0.3149 0.0515 0.1363 1.0912 2.5524 0.6082 3.1434 1.3248 0.9585 2.7430 0.0997 0.5043 0.9992 0.2375 2.7841 1.3804 0.3951 0.1627 0.3667 0.0722 1.5589 0.7169 0.5263 0.6871 2.2488 2.0449 0.0661 0.7646 3.2815 1.0032 2.3010 14.9838 1.3373 15.8057 0.0515 1.6474 5.2534 3.4007 1.2017 1.5692 7.2068 0.1585 0.0515 sarcosine Sarcosine 1.8187 2.2773 0.7684 0.8117 0.8475 0.9549 1.0538 1 0.9968 1.0789 1.0140 0.7282 0.7671 1.0172 0.8367 0.9442 0.8434 0.9383 1.2896 1.0302 0.8555 1.3743 1.0513 0.9008 0.8406 0.7433 1.0247 1.0113 1.2645 1.0442 0.8233 0.8006 1.0408 0.6947 0.7799 0.8392 0.6575 0.7087 0.7783 0.7400 1.1018 1.2178 1.4129 1.7101 2.5813 0.9015 0.9676 1.1017 0.9988 1.0342 0.9513 1.9235 1.1953 0.8721 1.0476 1.2478 1.2904 1.6161 1.2605 1.3314 0.8670 1.2872 1.4706 0.9553 0.9709 0.7619 1.0589 0.7896 1.1027 0.9588 0.9434 1.0389 1.0878 1.2130 0.9721 sebacate (decanedioate) Sebacic acid 1.0559 1.2937 0.8936 0.7006 1.5960 0.8973 0.7635 0.9275 0.9425 1.6076 0.9987 0.8003 0.9453 1.9184 1.0375 1.4044 0.6250 2.3187 0.5241 2.5227 1.2757 1.9808 1.8337 0.4678 1.3897 0.6974 1.1788 0.4678 1.1585 0.7812 1.3192 1.8322 0.7791 8.1439 3.3469 0.6730 0.5820 0.7341 1.3413 0.9959 0.5819 0.4678 3.0459 1.2438 1.5593 0.4678 0.4678 0.4678 0.5895 1.0013 0.8719 1.1204 0.8305 1.2561 0.8369 1.4140 0.4678 0.7891 1.6235 0.9846 0.4678 0.4678 0.7064 0.4678 12.6651 0.9599 1.1752 0.7553 0.6696 1.2566 0.4703 0.7980 0.8428 1.2430 1.7044 serine Serine 0.9745 1.0647 1.0273 1.2183 1.0952 0.8667 0.7667 1.1743 0.8898 1.2005 1.0202 0.9509 0.8609 1.4858 1.1618 1.4307 1.3134 0.8518 0.9188 1.0399 1.1552 1.2672 0.9494 0.8783 0.7730 0.8581 1.2453 0.9422 0.9272 1.1285 0.9290 1.0970 1.1314 0.9978 1.2887 1.2446 0.7889 0.7319 0.9555 1.3480 1.0419 1.2646 1.2429 1.1766 1.2006 1.1747 0.8430 0.8545 0.9825 1.1339 0.8494 1.2202 0.8643 0.9530 0.9046 0.7206 1 0.9375 0.8340 1.0373 1.0834 0.9373 0.9096 1.0426 1.1004 1.1907 0.9068 1.0132 0.9832 1.0916 0.9837 0.8628 1.3868 0.9684 0.9711 serotonin Serotonin 0.5062 0.6417 1.2306 1.1759 0.9171 1.7889 2.3282 1.1945 1.9889 0.7133 1.3094 1.7136 1.0725 1.1119 2.8644 2.8551 1.1808 0.9287 0.5050 1.8589 2.2601 1.8149 0.7239 1.7904 2.4669 0.3991 0.8001 0.0808 0.5259 0.9957 2.6111 0.7421 0.3068 2.1230 0.6942 0.9580 0.8820 1.0902 0.5593 0.5501 3.3516 0.8372 1.5633 0.0803 0.7226 0.7255 1.7615 1.4528 1.5605 1.1313 0.1642 1.4770 0.1145 0.1317 0.8497 1.9649 1.2869 0.1972 0.6683 1.7408 0.3124 2.9935 1.5065 1.8201 1.2260 1.0858 0.6864 0.7808 0.8118 0.4095 0.8331 0.7986 2.2364 1 0.4208 S-methylcysteine Methylcysteine 0.7003 1.0849 0.4065 1.0649 0.7530 0.8406 0.5123 3.1027 0.8158 0.8551 1.2231 2.6343 0.8670 2.7967 1.3885 2.3450 1.4721 0.8431 1.2377 3.5634 3.3713 0.6914 1 0.5791 0.7069 0.6358 0.6558 1.0100 1.6378 0.7624 0.8924 4.7246 0.8613 0.9250 2.3023 1.4466 1.6113 0.7893 0.9118 2.5552 2.9961 1.9379 2.9306 2.7331 0.6821 1.4715 2.3897 0.9669 0.5946 2.2053 0.8832 0.9208 1.2824 0.8313 1.1391 0.6067 0.6095 1.5071 0.3287 0.7635 0.8428 0.9288 1.5904 0.8638 1.2222 1.8092 1.7513 2.2562 1.1361 0.8331 0.6505 1.0261 0.9718 0.5955 1.2175 S-methylcysteine sulfoxide 2-amino-3-methanesulfinylpropanoic acid 0.7831 1 0.3067 0.9523 0.9012 0.8556 0.5639 7.1986 0.9314 0.9169 1.0793 1.2589 0.5236 4.7297 1.1608 1.2469 1.1116 0.7778 1.5963 4.0488 4.9573 0.3899 1.5556 0.4952 0.7214 0.2789 0.3691 1.5295 2.6552 0.7429 0.7176 8.2751 0.8020 0.5954 1.8991 2.0811 2.7703 0.5413 0.8689 5.3665 6.3559 5.0058 6.5760 1.9882 0.6861 1.3397 1.3895 1.0454 0.3933 3.7059 0.7167 0.6251 0.9996 0.4852 0.8747 0.4161 0.3587 1.7201 0.2093 0.6558 0.5230 1.2600 2.5825 1.3444 1.4468 1.8955 5.1252 3.7890 1.7364 0.6038 0.4795 1.7035 0.5465 0.4086 1.5886 S-methylmethionine S-Methylmethionine 0.0914 0.2500 0.4740 0.4699 0.4878 1.5406 3.0986 12.9583 0.4103 0.5423 0.6871 0.1679 0.2813 8.7512 1 0.0792 3.5699 1.1231 0.3484 1.0674 3.2387 0.6711 0.5418 0.0792 0.4335 0.0792 2.0119 0.9837 0.7169 1.0939 0.3608 7.6356 1.1610 0.4441 2.2640 8.8565 2.0856 0.0792 0.0792 1.2126 6.2003 4.1075 3.8042 1.3654 0.7334 5.8242 0.6331 2.4393 0.0792 4.0032 0.7432 0.2206 1.0629 0.3882 0.2724 0.4944 0.4180 1.4760 0.0792 0.0792 1.0607 0.6705 0.4097 0.0923 2.7220 4.4552 9.8312 0.6768 4.1459 2.4219 0.4983 0.4189 1.1041 0.0792 6.0088 spermidine Spermidine 0.7318 1.0470 1.5579 0.4637 0.7769 0.3179 0.8826 1.1830 1.1800 0.3577 0.5712 0.5053 0.9235 3.3268 3.4334 1.2614 0.7869 0.6064 0.5163 1.4097 1.1034 1.6330 0.3179 0.9530 0.7058 0.8772 1.1972 0.5405 3.4020 0.3179 1.6080 0.5883 2.0149 0.3747 0.4357 2.7534 0.5630 0.3179 0.6902 0.9450 1.2764 1.3479 1.3529 2.2997 1.1144 1.9212 2.1729 0.4445 1.2340 1.0740 0.8368 1.1794 1.8273 0.3179 1.7353 1.6225 1.3823 5.8007 0.6136 0.8501 0.5042 1.9910 1.8554 1.0819 0.3951 0.5094 0.5368 0.3179 0.8965 0.4691 0.5942 0.8586 1.5670 1.2554 0.7751 sphinganine Sphinganine 0.5095 0.9520 1.3649 0.5386 1.2002 1.3797 1.8251 1.1090 1.1987 0.6120 1.3342 1.6455 1.3843 1.2096 2.7385 2.4807 1.2865 1.6948 0.5337 1.3333 2.6262 1.6386 1.5270 2.5432 2.1078 0.8548 1 0.6492 0.6580 0.6773 2.1911 0.7107 0.5337 0.9825 0.8379 1.1786 0.5991 0.9517 0.8626 0.5952 1.7557 0.9252 2.0540 1.2592 0.6404 0.7047 1.4581 1.1312 1.2646 0.9599 0.6888 0.9302 0.4518 0.6359 1.4019 0.9860 0.7395 0.9937 0.9863 1.7916 0.9314 1.5417 1.1787 1.8128 1.3521 1.5085 0.6279 0.7753 0.5260 0.7961 0.7559 0.7177 1.2209 0.7931 1.1234 sphinganine-1-phosphate Sphinganine 1-phosphate 0.5567 1.2021 1.4273 0.7209 1.2127 0.9751 1.1261 0.9599 1.3657 0.8573 1 0.8371 0.7079 0.8894 1.8772 1.4559 1.3569 0.9923 1.1080 1.2433 1.2113 0.8756 1.0616 1.5648 1.0906 0.7977 0.7107 0.8501 0.9903 0.9334 1.1348 1.2235 0.7630 0.9492 1.0023 1.2622 0.7136 1.1314 0.9793 0.8322 1.1342 0.8008 1.3479 1.1051 0.9666 1.0402 1.1071 1.0156 1.2288 1.0062 0.6152 1.0103 0.7137 1.0075 1.1976 0.9630 0.7228 1.5647 0.8520 1.5254 1.0643 1.1365 0.8642 1.2101 0.7932 0.9218 0.9368 0.7868 0.6310 0.8956 0.7012 1.0474 1.2273 0.7155 0.8419 sphingomyelin (d17:2/16:0_ d18:2/15:0)* SM 33:2;O2 0.8357 0.9512 1.3519 1.4126 1.1609 1.4001 1.5861 1.1492 1.0958 0.5784 1.1893 1.5584 0.8806 1.0368 0.7038 1.4657 0.4851 1.2307 1.3863 1.3538 1.0317 1.3057 0.7642 0.6346 0.6605 0.9055 0.9389 0.7954 0.9887 1.2773 1.5343 1.0730 1.1388 0.4522 0.9054 0.6700 1.0739 1.2207 0.8027 0.7984 1.1631 1.4187 1.3786 1.2371 0.8559 1.2393 0.8850 0.5526 1.0677 0.6178 0.7864 0.7072 0.7494 0.6624 0.9696 1.6897 1 1.3548 1.2542 0.9509 0.8595 0.8508 1.1526 0.8754 0.7870 0.9585 0.5890 0.8468 1.0620 0.8891 1.2707 1.2514 1.0044 1.0185 0.9676 sphingomyelin (d18:0/18:0_ d19:0/17:0)* SM 36:0;O2 1.3581 1.0967 1.2872 0.8214 1.2127 2.0726 1.2904 0.6128 1.7029 0.3626 1.7634 0.4603 0.7939 0.4928 1 0.8643 0.6245 0.9465 1.1015 1.2808 0.5790 2.1868 0.4908 1.1365 0.9107 2.8644 0.6743 1.0028 0.8522 2.3834 1.6640 1.3543 1.7651 1.2930 2.4084 0.4296 0.8817 1.2328 0.8083 0.9976 1.1453 0.6862 1.0148 0.6169 0.5166 1.0599 1.2793 0.5769 2.0408 0.4441 1.0439 0.5057 0.7844 0.8402 1.2318 2.5144 1.0775 1.2534 2.3614 4.4801 1.2892 0.5445 0.8516 0.7695 0.8819 0.4846 0.1419 0.8919 0.9844 0.5114 3.3484 0.8233 1.0276 0.9651 1.3365 sphingomyelin (d18:0/20:0_ d16:0/22:0)* SM 38:0;O2 1.2596 1.1063 1.4989 0.9371 1.4401 2.0824 1.0971 0.6283 1.5812 0.6249 1.4270 0.5249 0.8228 0.5116 0.9669 1 0.5048 0.8275 0.9253 1.1950 0.7321 1.6934 0.6995 0.8329 0.6434 1.6213 0.4921 1.1421 0.9820 2.3305 1.4245 1.0143 1.1662 1.2136 1.2277 0.7001 1.0075 1.3838 0.5749 0.7751 0.8898 0.9107 1.0777 0.6215 0.4741 1.0185 1.7391 0.6975 2.1124 0.7148 0.9296 0.5630 0.6036 0.7298 1.0147 2.7289 1.5055 1.1019 2.3515 2.8300 1.1468 0.8621 0.7704 1.2057 1.1007 0.6121 0.4834 0.7018 0.9064 0.5802 2.6370 1.1146 0.9259 1.0382 1.3775 sphingomyelin (d18:1/14:0_ d16:1/16:0)* SM 32:1;O2 0.8553 1.1138 1.4681 1.0936 1.1786 1.2257 1.2018 0.9333 1.4326 0.7062 0.8084 0.9731 0.9439 0.9990 0.9076 0.9760 0.5315 1.3668 1.0726 1.2346 1.0086 1.2038 0.9843 0.9401 0.7209 0.9071 0.8764 0.7406 0.8747 1.4514 1.0527 0.9651 0.9031 0.5602 0.9954 0.8017 1.1973 1.0512 0.9681 0.9632 1 0.9973 1.1903 0.8530 0.8355 1.0770 1.0429 0.9444 1.1103 0.7868 0.9881 0.7341 1.0052 1.0807 1.0198 1.4774 1.1316 1.0691 1.2487 1.0667 0.8717 0.7965 1.1886 0.9092 0.9331 1.0633 1.0137 1.0629 1.3508 0.9474 1.0934 1.0674 0.8212 1.0341 1.0328 sphingomyelin (d18:1/15:0_ d16:1/17:0)* SM 33:1;O2 0.7652 1.0861 1.0524 1.4139 1.0652 1.1620 1.2791 1.0421 1.2276 0.7351 1.0699 1.1026 0.8924 1.1044 1.0721 1.1157 0.6222 1.1392 1.2643 0.9917 0.9053 1.2142 1.0095 0.7884 0.8682 0.9710 0.9960 0.5966 0.7382 1.3661 0.9829 0.9957 1.2759 0.6144 0.9508 0.8827 1.1535 0.8826 0.9430 0.9206 0.9888 1.2109 1.2613 0.8374 1 0.9144 1.0149 0.8878 1.0210 0.9168 0.9609 1.0181 0.9073 1.1839 1.0395 1.5651 0.8435 1.2214 1.1913 0.8758 0.9094 0.8226 1.3880 0.9300 0.7855 1.0246 0.9161 1.0913 1.2182 0.9657 1.1443 0.9506 1.2258 1.1313 0.9164 sphingomyelin (d18:1/17:0_ d17:1/18:0_ d19:1/16:0) SM 35:1;O2 0.8593 1.1600 0.9919 1.3592 1.1123 1.1482 1.5547 1.2544 1.1682 0.6887 1.4118 0.9376 0.8176 1.1359 1.1185 1.2069 0.8095 0.9906 1.5515 1.0257 0.8696 1.4267 0.9006 0.9937 1.0633 1.3629 1.3094 0.6902 0.8992 1.4957 1.0364 1.1507 1.4027 0.8280 0.8812 0.7102 1.0168 0.7957 0.9746 1.0969 1.0535 1.1934 0.9933 0.7543 0.8991 1.2880 0.9587 0.8774 1.0277 0.8772 0.8693 0.9415 0.8362 1 0.9318 1.4588 0.7891 1.3499 1.2292 1.0624 0.9833 0.7585 1.4339 0.8894 0.6879 0.9733 0.5837 1.1032 1.0052 0.9423 1.3405 0.9174 1.2257 1.1691 0.8728 sphingomyelin (d18:1/18:1_ d18:2/18:0) SM 36:2;O2 1.0236 1 0.7611 1.2009 0.9111 1.0760 1.6308 1.1960 1.0093 0.7340 1.3566 1.1565 0.9316 0.9181 1.1204 1.1594 1.1890 0.8605 1.4661 0.9980 0.7910 1.3610 0.6186 1.2119 1.2894 1.6653 1.3762 0.9763 0.9044 1.2358 1.3680 1.1393 1.6476 0.9039 1.2257 0.5926 0.9384 0.9269 1.2341 1.2658 1.0487 1.0127 0.9277 0.9653 0.9197 1.1887 0.9936 0.6260 1.0694 0.7392 0.7811 0.7913 0.8570 0.8554 0.9852 1.1883 1.0802 1.3064 1.5469 1.5669 1.1229 0.7443 0.9978 0.8506 0.7363 0.9616 0.5013 0.9475 0.7914 0.9557 1.3769 0.8421 1.0003 0.9069 1.0079 sphingomyelin (d18:1/19:0_ d19:1/18:0)* SM 37:1;O2 1 1.2028 1.3459 1.4168 1.1336 1.1985 1.6725 1.0783 1.2463 0.5257 1.1513 0.9547 0.6822 0.8912 0.9428 1.1480 0.5848 1.2339 1.3787 1.0498 0.9101 1.6035 0.5521 0.9087 0.7449 1.5806 1.3382 0.7111 0.9789 1.7349 1.4673 1.0612 1.4773 0.9048 0.7521 0.4571 1.1939 1.0310 0.9467 1.1461 1.0475 1.0571 1.0201 0.7758 0.7317 1.4606 1.0451 0.6632 1.1010 0.6971 0.9287 0.6916 0.6866 0.7461 0.7462 1.9634 0.6485 1.3619 1.3604 1.2224 0.7815 0.6705 1.1499 0.8727 0.5890 0.8201 0.4051 1.1119 0.8805 0.8041 1.5668 0.8464 1.2200 0.8879 0.8562 sphingomyelin (d18:1/20:0_ d16:1/22:0)* SM 38:1;O2 0.9677 1.1888 1.2902 1.1214 1.1325 1.3305 1.0703 0.8755 1.3349 0.9763 0.9594 0.8656 0.8703 0.9051 0.9319 1.0656 0.6794 1.1309 1.1695 1 1.0831 1.3540 0.8829 0.9436 0.9327 1.0233 1.0355 0.7884 1.1366 1.3323 1.0413 0.9611 1.0930 1.0264 0.7206 0.7925 0.9451 1.0565 0.7450 0.9743 0.9760 1.0512 0.9245 0.8538 0.7834 1.4307 1.1256 0.9628 0.9414 1.1056 1.2883 0.7411 0.8831 0.9477 0.8801 1.3817 1.0786 1.3025 1.2695 1.3095 0.8707 0.9219 0.9028 0.9900 0.8597 1.0138 0.9793 0.8902 1.0028 1.1130 1.0932 1.0489 1.0547 0.9282 1.0788 sphingomyelin (d18:1/20:1_ d18:2/20:0)* SM 38:2;O2 0.9543 1.0802 0.8824 1.3290 1.0020 1.0997 1.4271 1.1055 1.0893 1.1288 1.3435 1.1352 1.0283 0.9000 1.1419 1.1446 1.0384 0.8619 1.4730 1.0500 1.0455 1.3041 0.5842 1.2538 1.2346 1.2663 1.3424 0.7858 0.9395 1.2810 0.8858 1.2250 1.3619 1.2358 0.8362 0.6600 0.7600 0.8680 0.9804 1.0510 1.2186 1.1126 0.8905 0.9843 0.7634 1.4169 0.8967 0.7451 0.8202 0.9150 0.8432 0.6768 0.7863 0.8617 0.8294 1 1.0346 1.3323 1.3481 1.2426 0.8633 0.8864 0.8868 0.7795 0.8287 1.0289 0.4816 0.7663 0.7692 1.1892 0.9608 0.9574 1.2379 0.9478 0.8524 sphingomyelin (d18:1/20:2_ d18:2/20:1_ d16:1/22:2)* SM 18:1;O2/20:2 1.7294 1.6508 1.3921 1.4361 1.2475 1.0547 1.8632 0.7964 0.9994 0.7837 1.7550 1.0491 0.8910 0.5079 0.8790 0.8038 1.0662 0.6302 1.6263 1.3731 0.6239 0.9454 0.6660 1.2662 0.8414 2.4574 1.1075 0.6938 0.5828 1.2355 1.1514 1.4490 1.5581 1.0881 1.3634 0.3695 1.5381 1.2944 1.5857 1.3600 0.8427 0.7381 1.5993 0.9044 1 1.1282 1.2943 0.6623 1.3936 0.6657 0.6166 0.6323 0.8231 0.9743 0.6289 1.0348 1.0247 1.0093 1.0507 1.1070 1.0970 0.3989 0.6876 0.6993 0.7420 0.8779 0.5879 1.0096 0.5249 0.8440 1.0463 0.7119 0.8288 0.6684 0.4674 sphingomyelin (d18:1/21:0_ d17:1/22:0_ d16:1/23:0)* SM 39:1;O2 0.8427 1.0766 1.6417 1.3528 1.2129 1.4012 1.4744 0.8473 1.4394 0.7388 0.9247 0.9811 0.6305 0.9456 0.9637 1.3193 0.4191 1.4065 1.2046 1.0853 1.0423 1.5950 0.9201 0.7319 0.7031 1.1341 0.9393 0.8550 1.1428 1.5643 1.2775 0.9365 1.0470 0.7096 0.6075 0.7145 1.2470 1.1355 0.7076 0.9733 0.9541 1.2190 1.1950 0.7790 0.8420 1.3865 1.0604 0.8181 1.0550 0.8274 0.9857 0.7148 0.7376 0.9562 0.8930 2.0105 0.9463 1.4022 1.4634 1.1462 0.8337 0.9644 1.0978 1.0041 0.7892 1 0.7745 0.9080 1.3263 1.0406 1.3277 1.1145 1.1301 1.0862 0.8271 sphingomyelin (d18:1/22:1_ d18:2/22:0_ d16:1/24:1)* SM 40:2;O2 0.9252 0.9837 1.0843 1.0545 1.1319 1.2198 1.0704 0.8791 1.1388 1.3183 1.0308 0.9621 0.9597 0.8911 1.0541 1.2635 0.8217 1.0286 1.1156 1.0413 1.1414 1.2672 0.9473 1 1.0496 1.0430 1.0386 0.8087 0.9791 1.1354 0.9221 1.0149 1.0832 0.9477 0.8445 0.9226 0.9205 1.0225 0.8372 0.8975 0.9996 1.1388 0.9896 0.8904 0.8259 1.2655 0.9353 0.8654 0.8650 1.0065 1.0541 0.7622 0.8389 0.9482 0.9566 1.0290 1.2260 1.2659 1.1888 1.2283 0.9367 1.0037 0.9131 0.9042 0.9199 1.0362 0.7468 0.8637 0.9073 1.0745 0.9556 1.1250 1.0894 1.0866 0.8743 sphingomyelin (d18:1/22:2_ d18:2/22:1_ d16:1/24:2)* SM 40:3;O2 1.2468 1.1964 1.3235 1.3654 1.3083 1.1754 1.6067 0.8534 1.0855 0.6594 1.6468 1.1632 1.0165 0.7288 0.9557 1.0028 0.8079 0.8512 1.4813 1.1808 0.6671 1.0246 0.8209 1.1660 0.8814 1.5985 1.0624 0.8281 0.5519 1.4273 1 1.2224 1.1855 0.8450 1.1509 0.4713 1.1676 1.1876 1.3954 1.0003 0.9087 0.7489 1.4256 0.7172 0.8766 0.9541 1.0700 0.7569 1.2497 0.6386 0.6113 0.7797 0.7306 1.0404 0.7715 1.1051 0.8892 0.9735 1.2220 1.1005 1.0957 0.7338 0.8547 0.7126 0.6465 0.8993 0.4456 1.0830 0.6885 0.8459 1.0131 0.7478 1.0848 0.8956 0.5074 sphingomyelin (d18:1/24:1_ d18:2/24:0)* SM 42:2;O2 1.0050 0.9643 1.0710 1.0835 0.9746 1.1074 1.0123 0.9789 1.1084 1.0553 1.1477 0.9696 0.8010 0.9277 1.0887 1.1517 0.8855 0.9652 1.0433 1.1656 0.8961 1.1364 0.8548 1.0096 0.8501 1.1567 1 0.9897 0.9882 1.0929 0.9782 0.9830 1.1743 0.9694 1.0796 0.8859 0.9390 1.0428 0.8709 1.0455 1.1299 1.0211 1.1222 0.9459 1.0351 1.0877 1.0263 0.7780 0.9279 0.8011 1.0137 0.8911 0.9246 0.8624 0.9182 1.1064 0.9301 1.1487 1.1309 1.3573 0.9223 0.7965 1.0146 1.0065 0.9290 0.9255 0.6491 0.9425 0.9036 0.8380 1.0891 1.0197 1.1202 1.0715 0.6181 sphingomyelin (d18:1/25:0_ d19:0/24:1_ d20:1/23:0_ d19:1/24:0)* SM 43:1;O2 1.1805 0.8182 1.1983 1.3255 1.2435 1.5638 1.2847 1 1.2623 0.3984 1.0165 0.6799 0.9478 0.4739 0.8228 1.1720 0.4706 0.6779 1.1181 0.8950 0.8422 1.4268 1.5431 0.4884 0.7017 1.0884 0.8255 0.7789 0.6416 1.7318 0.8186 0.8035 1.1269 0.6175 0.7123 0.5363 1.3469 1.8414 0.7599 0.9618 0.7407 1.1064 0.8567 0.6231 0.9078 1.2891 1.5535 1.2533 1.3281 1.3379 1.4816 0.9592 0.8402 0.9176 0.7732 2.3369 0.8766 1.5136 1.5996 1.1999 0.8161 1.1016 1.5164 1.4088 0.7486 1.1078 0.3492 1.1547 0.6842 0.6699 1.6898 1.0271 0.9973 1.4145 1.0690 sphingomyelin (d18:2/14:0_ d18:1/14:1)* SM 32:2;O2 1.0370 0.8552 1.1120 1.6000 1.0626 1.3271 1.6070 0.8784 1.4779 0.7822 1.2549 1.9490 1.2413 0.8236 1 1.4709 0.5906 1.3603 1.1959 1.4538 0.9217 1.0128 0.7195 0.9353 0.5112 1.1822 1.0534 1.0336 1.1193 1.5796 1.4071 1.1303 1.0136 0.4380 1.2915 0.7768 0.9340 1.3138 0.9329 0.8586 1.0059 1.0865 1.6272 1.2263 0.8789 0.9007 0.9215 0.4962 1.0442 0.4827 0.6323 0.4893 0.6905 0.7002 0.8832 1.3621 1.4474 1.1767 1.5535 0.9423 0.7533 0.7801 0.9305 0.8915 1.0309 0.9546 0.2980 0.6438 0.7201 0.9276 1.2003 1.3699 0.6943 0.9344 0.8331 sphingomyelin (d18:2/16:0_ d18:1/16:1)* SM 34:2;O2 0.8923 0.9536 0.9228 1.0942 0.9524 1.0849 1.2333 1.1214 1.0092 1.2201 0.9494 1.1734 1.0424 1 1.2697 1.1490 1.0571 0.8591 1.1345 1.1027 1.0454 1.0973 0.9010 1.0478 1.0804 1.2275 0.9636 0.8735 0.8265 0.9577 1.0096 1.0684 1.2317 0.9764 1.2302 0.9132 0.9074 0.8751 1.0605 0.9517 1.2436 1.1030 1.0350 1.0345 0.8776 1.0103 0.9226 0.8056 0.9506 0.8503 0.8855 0.8174 0.8867 0.9241 1.1391 0.9139 1.1655 1.1930 1.4693 1.4023 0.9714 0.7469 0.9645 0.8930 0.9319 1.0181 0.7421 0.8819 0.8439 0.9486 1.0156 0.9932 1.0042 1.0031 0.9593 sphingomyelin (d18:2/18:1)* SM 18:2;O2/18:1 1.0147 0.9607 0.8811 1.3980 1.0600 1.0103 1.5179 1.1077 0.8689 0.9848 1.2956 1.0519 1.2061 0.9684 1.2431 0.8169 0.9374 0.7941 1.5350 1.2542 0.8504 1.1644 0.7290 1.0301 1.3347 1.7845 1.0607 0.5207 0.7832 1.2881 1.0157 1.5952 1.5693 1.0334 1.1970 0.7100 0.8879 0.7222 1.3521 0.9533 1.1545 0.8149 1.0181 0.9080 0.7816 1.2243 0.9156 0.8855 1.1265 0.8757 0.8181 0.9502 0.7754 1.0241 0.9793 0.8991 1.7131 1.4062 1.9728 1.2666 0.9441 0.7555 0.9162 0.8043 0.9619 0.8727 0.7162 0.7856 0.8068 1 1.0464 1.0118 1.2735 1.0951 0.7622 sphingomyelin (d18:2/21:0_ d16:2/23:0)* SM 39:2;O2 0.8530 1.0827 1.2698 1.4320 1.1708 1.0937 2.0014 1.0764 0.9731 0.8516 1.2698 1.3948 0.8552 0.9686 1.1710 1.4796 0.7253 1.2352 1.4579 1.2297 1.1527 1.3906 0.5858 1.1845 0.9016 1.8951 1.2877 0.8712 0.9283 1.4285 1.6903 1.3734 1.4511 1.0970 0.7451 0.4941 1.2160 1.0311 0.9661 1.0531 1.1900 1.3326 1.1204 0.9093 0.7580 1.4350 0.8281 0.6073 0.9591 0.6540 0.7672 0.6650 0.6115 0.6988 0.8111 1.5865 0.8057 1.2967 1.4417 1.2138 0.8127 0.7852 1 0.8567 0.7176 0.9069 0.3690 0.8955 0.7386 0.9230 1.4022 0.9498 1.2345 0.9155 0.6482 sphingomyelin (d18:2/23:0_ d18:1/23:1_ d17:1/24:1)* SM 41:2;O2 0.8649 0.9783 1.2204 1.2982 1.1065 1.0804 1.4205 0.9607 1.1748 0.8291 1.1218 1.0767 0.6798 0.9506 1.1154 1.4042 0.6758 1.1316 1.0968 1.2335 1.0259 1.4911 0.7491 0.8699 0.8318 1.2600 1.0275 0.8473 1.0026 1.2813 1.0575 1.0771 1.2340 0.8234 0.8949 0.7022 1.0627 0.9755 0.8203 1.0484 1.1124 1.1722 1.2737 0.8436 0.9439 1.2275 0.8781 0.6311 0.8092 0.6488 0.7356 0.7237 0.7008 0.8807 0.8748 1.2514 0.8536 1.3480 1.1731 1.2607 0.7980 0.9055 1.0676 0.8333 0.7535 0.9619 0.4009 0.8833 1 0.9532 1.0757 1.0926 1.3847 1.2083 0.5519 sphingomyelin (d18:2/23:1)* SM 18:2;O2/23:1 1.0361 1.1685 1.3354 1.2794 1.3744 1.0956 1.5279 0.8314 1.0750 0.4647 1.3809 1.1765 0.8628 0.7210 0.8560 1.1255 0.7393 1.0189 1.2879 1.2508 0.6977 1.3604 0.6258 1.1176 0.8214 1.6635 0.9828 0.7502 0.6998 1.4307 1.1238 1.1797 1.3416 0.8687 1.0696 0.4102 1.1686 1.0417 1.2153 1 1.0831 0.8750 1.4000 0.7442 0.9218 1.1608 0.8876 0.6016 1.0045 0.5990 0.6580 0.7858 0.6408 0.9377 0.7695 1.1700 0.6314 1.1321 1.0601 1.2335 0.8960 0.7442 0.9615 0.7166 0.5869 0.8818 0.2134 1.0766 0.7495 0.7733 1.0805 0.8519 1.3406 1.0526 0.4463 sphingomyelin (d18:2/24:1_ d18:1/24:2)* SM 42:3;O2 1.0965 1 1.0092 1.0358 1.1194 1.0997 1.0874 0.9420 1.0701 0.9545 1.2386 1.0539 1.0264 0.7590 1.0888 1.0857 1.0388 0.8895 1.0387 1.2505 0.9255 1.1584 0.7583 1.1829 1.0420 1.3141 1.0503 0.9022 0.7999 1.1414 0.8263 1.1785 1.2346 1.1654 1.1916 0.7648 0.9069 1.0044 1.0247 1.0351 1.1914 0.9236 1.1647 0.9193 0.9675 1.0781 0.9640 0.7410 0.8057 0.7847 0.8433 0.8389 0.8967 0.9932 0.9528 0.7837 0.8923 1.1623 0.9276 1.4667 0.9300 0.8456 0.8816 0.8037 0.8658 1.0146 0.4631 0.9583 0.7672 0.9111 0.9081 1.0490 1.4113 1.2507 0.5437 sphingomyelin (d18:2/24:2)* SM 18:2;O2/24:2 1.3079 1.0711 1 1.4813 1.1692 1.1565 1.7574 0.9532 0.9836 1.0324 1.9243 1.4027 1.1350 0.7973 1.2934 1.3132 1.3823 0.6991 1.6841 1.2084 0.7208 0.9648 0.7689 1.3241 1.1455 1.9179 1.3385 1.0399 0.6002 1.2420 0.8885 1.3153 1.3525 1.1060 1.3802 0.5962 0.9469 1.1252 1.4724 0.9550 1.1529 0.8161 1.4499 0.8697 1.0940 0.9321 0.9951 0.6858 0.9656 0.7002 0.5597 0.8608 0.7764 1.0828 0.9260 0.7938 0.7715 1.0885 1.2587 1.3433 1.2574 0.7602 0.8130 0.8027 0.6500 0.9607 0.4354 0.9275 0.5501 1.0299 0.9411 0.8363 1.1177 0.9534 0.3910 sphingosine Sphingosine 0.3747 0.7322 1.2953 0.3794 1.1083 1.0779 1.8986 1.0511 1.1072 0.5511 1.0781 1.9128 1.2766 0.8425 1.9315 1.6465 1.1896 1.7036 0.5437 1.2668 2.1918 1.1894 1.2525 2.1818 2.2984 0.8232 1.1230 0.5143 0.5488 0.6489 2.1361 0.5653 0.4228 0.8475 0.7199 1.0562 0.5297 0.9231 0.7062 0.5627 1.4423 0.8104 1.8212 1.1412 0.4893 0.6779 1.5019 1.2947 1.0740 1.1444 0.5995 0.9968 0.2724 0.7677 1.7182 0.8894 0.4683 0.8481 0.7127 1.3810 1 1.6588 1.2523 1.4837 1.1881 1.4794 0.5956 0.8243 0.5076 0.6850 0.8596 0.8127 1.1997 0.8349 0.9337 sphingosine 1-phosphate Sphingosine 1-phosphate 0.5813 0.9784 1.3512 0.6989 1.0256 0.9589 1.0859 1.0180 1.3096 0.8459 0.9704 0.8597 0.8381 0.7995 1.5328 1.2500 1.2456 1.1806 1.1638 1.3274 1.1007 0.8420 0.8717 1.1638 1.0557 1.0091 0.9997 0.9202 1.1095 1.0102 1.0162 1.0091 0.7527 0.8387 0.9988 1.0679 0.6331 0.9249 1.0271 0.8004 1.0229 0.7374 1.2209 1.0179 0.9240 1.1139 1.1018 1.1054 0.9805 1 0.6882 0.9652 0.8307 1.3339 1.4086 0.8934 0.7262 1.5169 0.9606 1.4667 1.1129 1.2042 0.8872 1.1390 0.9615 0.9261 0.8725 0.8559 0.8112 1.0178 0.7815 1.2217 1.2589 0.8310 0.8681 stachydrine Stachydrine 0.5412 2.2026 10.7272 0.1242 1.7688 2.8981 12.7022 1.1676 4.0153 4.6113 5.2588 0.1574 3.3912 2.4958 0.6118 0.2446 0.0491 4.8745 0.8137 0.2038 14.6126 0.3605 1.0875 4.7906 0.7075 0.0394 0.4186 3.8662 1.2247 0.6134 1.1502 2.3528 0.2385 2.9067 2.4912 0.2836 0.4855 1.9169 0.1083 0.7692 0.2601 0.6188 1.9022 0.1289 0.2276 3.2297 2.3171 2.5049 0.2583 4.9789 6.7082 2.5601 7.1789 0.3500 0.2700 2.5762 0.4528 1.0419 0.1592 0.1518 0.1022 3.2637 0.9126 5.9131 0.7225 1.4813 0.2091 0.4148 0.1556 0.1108 1 0.4026 0.3765 1.8384 7.5469 stearate (18:0) Stearic acid 1.0623 1.0566 0.9926 1.1630 1.2429 1.0146 1.4161 1.2848 0.9829 0.8150 0.9947 0.7154 0.8061 1.0736 1.1560 1.3134 0.9468 1.4037 0.8311 1.1464 1.0017 1.3978 1.4534 1.2190 1.2399 1.0153 0.7687 0.9263 0.9610 0.9364 1.5117 0.8423 1.0099 1.1624 1.3927 0.6669 0.7447 0.4953 0.9776 1.1246 0.7386 0.7276 1.0353 0.7908 1.0213 1 0.9853 0.6672 1.1475 0.8368 0.9212 1.0911 0.7331 1.5788 1.3445 0.9326 1.0244 0.9257 1.0453 1.0617 0.9922 0.8920 0.9200 0.8328 1.0674 1.0480 0.6902 1.0164 0.9153 0.5899 1.0285 0.6399 0.7806 0.9706 1.3234 stearidonate (18:4n3) Stearidonic acid 0.9041 0.8345 1.3994 1.2210 1.4046 1.4943 1.6193 1.3872 0.9488 1.0640 1.8871 1.4709 1.3955 0.6258 1.4453 3.1261 1.4459 1.7248 0.6594 1.0628 2.2059 0.8223 1.6306 0.9146 1.5410 0.9906 0.9296 2.1842 1.3480 2.3077 1.7011 0.8860 0.8958 0.9245 2.6179 0.4865 0.4558 0.5744 2.1694 0.8389 0.6046 0.9433 1.5708 1.2011 0.7740 1.1119 0.7591 0.2436 1.1105 1.2213 0.8513 1.5541 0.4861 1.3274 1.2696 1.7488 0.9896 0.5985 0.7078 0.7237 0.7272 1.8627 1.3394 0.8836 0.3721 0.6368 0.6834 0.9009 0.6200 0.7450 1.1701 0.7648 0.9822 1.0522 1 stearoyl-arachidonoyl-glycerol (18:0/20:4) [1]* DG 18:0_20:4 0.8354 0.6853 1.0387 1.1344 0.9063 0.8608 1.2465 0.7157 1.3961 0.9725 1.0466 1.5332 0.5927 0.5102 1.7018 1.1526 0.9867 1.7489 0.7481 1.0815 1.0790 1.0977 0.8480 0.7989 0.8330 1.1282 1.2067 0.9259 1.2462 0.9841 2.8660 0.5055 1.1557 0.6322 1.1195 0.7773 1.7498 1.1914 1.3049 0.7938 1.1293 1.1208 0.9849 0.5356 0.9586 0.8905 1 0.6169 1.0598 0.9239 1.6988 1.4801 0.8590 0.8948 1.1538 1.8825 0.5012 0.7520 1.5720 1.1776 1.3824 1.0982 1.2107 2.3503 1.0469 0.8157 0.3583 1.1764 0.7125 0.5632 1.3007 0.8259 0.8350 0.7192 0.7586 stearoyl-arachidonoyl-glycerol (18:0/20:4) [2]* DG 18:0_20:4 1.0559 0.7264 1.4285 0.9790 0.8565 0.9053 1.3069 0.9771 1.3052 0.9201 1.2041 2.0959 0.4639 0.5161 2.1738 1.2339 0.8296 0.2091 0.9954 1.4727 1.0551 0.2091 0.6371 0.9346 0.8066 1.4440 1.4976 2.1193 0.6649 0.5116 2.2529 0.2091 1.0643 0.2091 1.5851 0.5918 0.9914 1.0903 1.1986 0.6792 1.1545 0.6694 1 0.2091 1.2569 1.3609 1.5930 0.6595 1.3381 0.6205 1.6031 2.0316 0.6869 1.1013 1.4925 2.4978 0.6536 0.5959 1.7280 2.0841 1.7031 0.4302 1.0741 0.9267 0.9123 0.5058 0.2091 1.0078 0.5028 0.6498 1.2177 0.2091 0.9041 0.5028 0.3862 stearoylcarnitine (C18) CAR 18:0 0.5420 0.8648 0.6967 1.0076 0.9829 0.8712 0.7408 1.3239 1.0890 0.7189 0.9392 0.7520 0.6702 1.3130 1.5010 1.1602 0.8555 1.3472 1.0814 1.0768 0.9007 1.4131 0.9432 0.9975 1.1745 0.5261 0.8792 0.8634 0.8454 0.6972 1.2011 0.8713 1.5177 0.6999 1.6948 0.8860 0.6059 0.4687 0.7766 0.8810 0.8854 0.9528 0.9495 0.9600 1.4688 1.7281 0.8497 1.1044 1.2152 0.8793 1.8222 1.1657 1.1520 2.2475 2.2670 1.6354 1.4064 1.6046 0.8705 1.5672 0.9622 1.2807 1.1494 1.2310 1.6944 0.9977 0.5261 1.0747 1.9133 0.8248 1.2131 1.0420 1 1.1156 1.8239 stearoylcholine* Stearoylcholine 0.4499 0.2145 1.1576 0.8240 0.5817 2.3615 1.6317 0.8633 1.8614 1.9341 1.5572 0.7844 1.2012 0.8757 1.9746 1.1061 0.4390 0.6452 0.3155 3.3368 1.9216 2.4469 1.2215 1.6270 0.6749 0.2267 1.1370 1.9168 0.0877 1.4730 0.9025 1.0977 1.0074 0.3583 0.2743 0.4898 0.9349 0.9926 1.8896 0.2181 1.1438 1.2008 1.3938 0.2032 0.5255 1.6150 1.9868 1.1280 1.2530 1.2186 0.5633 0.8025 2.6975 1.9567 2.2564 1.5644 1.3488 0.0877 0.4357 1.8113 1.3932 0.4306 0.6967 1.6318 0.8285 0.7744 0.7662 0.5184 1.2953 0.2343 0.7219 0.8644 0.2293 0.1168 0.2732 stearoyl ethanolamide Stearoyl-EA 0.9322 1.0293 1.0242 1.0497 1.2186 1.5454 1.6704 1.0207 1.0097 0.7920 1.1041 0.8432 0.8907 0.9134 1.6036 1.5613 0.8986 1.3549 1.2220 1.3323 0.8926 1.0503 1.1237 1.2297 1.1578 1.1551 0.8102 1.0934 0.9665 1.1099 1.8507 0.6528 1.2039 0.8918 1.2073 0.6119 0.6748 0.5597 1.1155 0.9513 0.7325 0.9215 1.3051 0.8386 0.8818 0.8808 0.7412 0.5861 1.1672 0.8082 1.1034 1.0724 0.7245 1.5943 1.8239 1.1483 0.9713 1.4515 1.7304 1.3039 0.8413 0.8432 0.9062 0.9812 0.7667 0.8672 0.8483 1.1356 0.7421 0.6780 1.1387 0.7350 0.7061 1 0.9476 stearoyl-linoleoyl-glycerol (18:0/18:2) [2]* DG 18:0_18:2 1.3400 0.6485 2.0131 0.4410 0.7831 0.1899 0.9880 0.6337 2.4007 0.7896 0.8360 1.8315 0.9606 0.2014 0.8375 0.9526 0.6848 1.8811 1.2856 0.5047 1.0249 0.3927 0.1070 0.8636 1.1611 1.4934 0.8057 3.6273 1.1420 0.7487 7.2947 0.2138 0.6832 0.2281 1.2887 1.1181 0.7990 1.0643 0.9121 0.7275 0.9728 0.5619 1.1022 1.8011 1 1.5851 3.5586 0.5098 2.8665 2.1076 2.4904 1.8301 1.3104 0.8830 1.5642 6.4517 0.6901 3.0010 2.4649 2.9523 2.8501 0.7236 0.4691 0.8291 2.8410 1.2510 0.4772 1.0460 0.3366 2.0113 2.2854 0.3996 1.3391 0.5816 2.9247 stearoyl sphingomyelin (d18:1/18:0) SM 18:1;O2/18:0 0.8944 1.1076 1.0315 1.1837 1.0472 1.3485 1.4127 1.0071 1.2639 0.6955 1.3426 0.8168 0.9380 0.8834 1.0204 0.9806 0.9276 1.0560 1.4879 1.0272 0.8114 1.5343 0.7199 1.3802 1.3312 1.3622 1.3452 0.8262 0.9544 1.6452 1.0682 1.2592 1.3618 1.0334 0.8753 0.5475 0.7600 0.7706 0.9877 1.0547 1.1677 0.9665 0.8910 0.8219 0.7890 1.4170 0.9945 0.8228 0.9994 0.8340 0.9935 0.7329 0.9324 1.0233 1.0099 1.2932 0.9611 1.3712 1.3106 1.7606 0.9908 0.8271 1.0745 0.7947 0.6988 0.9027 0.4315 0.9667 0.9513 1.0205 1.2573 0.9580 1.1801 1 1.0473 suberate (octanedioate) Suberic acid 0.9475 0.3324 0.3324 0.3324 0.7632 0.3324 0.5489 0.3789 0.9204 2.3727 0.5242 0.3324 1.6714 0.5400 0.7649 1.6201 0.3324 0.9272 0.3324 0.7409 1.0109 1.6368 1.3866 0.5101 0.3324 0.3324 0.7795 0.3324 0.3324 1.8078 1.2615 0.5851 1.2520 1.9385 1.6034 0.4649 0.9304 0.9334 0.3324 0.9891 0.9672 1.1045 1.0308 0.8307 1.3717 1.1862 0.9886 0.3324 1.2970 1.5526 1.0821 1.4605 0.3324 1.5184 0.7030 1.0798 1.3540 0.6345 0.8007 0.9638 0.3324 0.9612 0.3324 1.3425 14.7782 2.0761 0.9085 0.7600 1.0659 0.9187 1.1553 0.6675 1.1535 1.3169 1.4681 suberoylcarnitine (C8-DC) CAR DC8:0 1.0983 2.3396 1.2831 0.6128 1.4682 1.3366 0.7148 0.9174 1.2279 2.9009 0.4772 0.3400 4.5572 3.0664 3.7199 0.8911 0.8807 0.9057 0.3430 2.5051 1.2362 2.1398 0.9744 0.9778 2.0308 1.7471 0.3848 0.4689 0.7385 0.6990 3.2929 1.4247 1.1771 5.2981 2.9332 0.7274 0.8134 0.7957 0.9792 1.0158 0.2941 0.3549 2.1636 1.1994 2.4734 1.4399 1.0268 0.9416 1.8494 1.6220 0.9031 1.1985 0.4061 4.4475 2.4740 0.2941 0.8844 2.6815 2.0590 1.3046 0.5232 0.3218 1.5654 0.3974 7.0693 0.8675 0.8760 0.9031 0.4593 0.5733 0.7059 0.5472 1.2668 0.8635 0.9842 succinate Succinic acid 1.0623 1.0664 0.9967 0.7326 0.8104 0.9807 0.8859 0.9472 1.2202 0.9779 0.9979 0.7400 1.0812 1.2147 1.1743 1.0833 0.9046 1.1609 0.9659 1.1495 1.3174 1.1759 0.8977 1.1172 0.9454 1.0092 1.0296 0.8391 1.2272 0.8539 1.0773 0.9688 0.8677 0.6085 1.3482 1.1163 0.6965 0.9135 0.9741 0.9251 0.9618 1.0984 1.1960 1.0546 1.1108 1.0402 0.8694 1.1567 1.0371 1.1904 0.9432 0.9583 1.1361 1.0122 1.3776 0.8672 0.8523 1.1377 0.9299 1.1284 0.8463 1.0639 0.9295 0.9657 1.0226 1.0330 0.7598 0.8433 1.2297 1 0.7148 0.9844 1.0237 0.8636 1.2400 succinimide Succinimide 0.9878 0.6578 1.2176 1.4422 0.5810 0.4411 0.5881 2.3013 1.5444 1.7582 0.5201 0.4411 1.0380 1.9296 0.7234 0.6407 0.9578 1.0800 0.7026 0.6108 1.0564 1.5083 1.2338 0.8591 0.8340 1.9298 0.7596 0.7508 1.1650 0.7218 1.2601 0.6968 2.2039 0.7253 0.9498 2.2311 0.8323 0.4411 0.7186 1.0554 0.7496 0.4411 0.6936 0.9311 1.3126 1.4720 1.5702 1.8900 2.2957 1.2882 1.5815 1.2988 1.5038 1.1429 0.8600 0.6940 0.9738 2.3321 0.9261 0.6276 1.1407 1.0457 1.2933 0.7740 0.8583 0.8761 0.5170 1.6110 0.8452 0.7815 0.6224 1.8397 1.0354 1.0122 1.2391 succinylcarnitine (C4-DC) CAR DC4:0 1.1068 0.8231 1.7720 0.5826 0.6340 1.4815 1.3558 0.5402 1.6153 1.3899 1.4826 0.9972 0.8378 0.7301 0.7302 0.9573 0.7019 0.7933 0.8367 0.7505 0.9204 0.7509 0.5951 0.7768 1.1320 1.0432 0.9706 1.0391 1.8219 1 1.2574 1.0775 1.1508 0.4860 0.9230 1.1552 0.9714 0.8773 0.8988 0.6086 0.9975 0.7087 0.6800 0.8373 1.1738 1.3436 1.0986 1.3191 1.4144 1.3570 0.9279 0.9008 1.4530 1.2021 1.4204 1.3576 1.0795 2.3132 1.3741 1.4201 0.9061 1.1963 1.5652 1.1860 0.9751 1.1680 0.8147 0.9663 0.8242 1.3898 1.0836 1.0793 0.8606 0.9698 1.2865 sucralose Sucralose 0.3246 0.3783 0.3246 0.3246 0.3246 0.3246 0.3246 0.3246 0.3246 0.3246 0.3246 0.3246 0.3246 0.3246 0.9685 0.3246 0.3246 0.3246 1.1046 0.3246 0.3246 0.3246 0.3246 0.3246 0.3246 0.3246 9.6474 0.3246 0.3246 0.3246 0.3246 0.3246 0.3246 0.3246 0.3246 0.3246 0.3246 0.3246 0.3246 0.3246 0.3246 0.3246 0.3246 0.7935 0.3246 0.3246 0.3246 0.3246 0.3246 0.3246 0.3246 0.3246 0.3246 0.3246 0.3246 0.3246 0.4203 0.3246 0.3246 0.3246 0.3246 0.3246 0.4105 0.3246 1.0315 0.3246 10.4850 0.3246 2.1554 0.3246 0.3246 0.3246 0.3246 2.4590 0.3246 sulfate* Sulfate 1.0970 1.1396 1 0.9085 1.0140 1.1441 1.1436 0.8276 1.2244 1.1092 0.9582 0.8163 1.0785 0.8907 0.8676 1.0166 0.8813 0.9923 0.8043 1.1984 1.0709 0.8822 0.9599 1.1916 0.8491 1.0622 0.9836 1.0086 0.9347 1.0526 1.1177 0.9176 1.0086 1.0090 1.0049 1.0676 1.1548 1.4323 1.2843 0.9212 0.8943 1.1856 1.2472 0.6122 0.8187 0.8385 1.0856 1.2065 0.8266 0.9912 0.9318 1.0869 1.2556 0.9740 1.0350 0.9191 0.9630 0.8701 1.0389 0.8778 0.7161 0.9660 0.9834 1.1034 0.9547 1.0485 1.6460 0.9935 1.1383 0.8248 0.9046 0.9449 0.9986 1.0512 1.1647 tartarate Tartaric acid 1.0946 1.4289 1.7560 0.7328 0.8129 0.9959 1 2.3132 1.7702 1.2712 0.7767 0.5062 1.4835 1.1753 0.4979 0.3030 0.6408 1.0384 0.6236 1.2251 1.1663 0.5840 1.5753 0.7283 0.9698 1.7009 0.7673 1.1310 2.2507 0.9625 0.9186 0.9363 1.4890 1.0633 1.1887 2.7676 3.6328 1.0338 0.6143 2.0088 1.9752 1.0772 1.4280 0.6638 0.3704 1.3160 0.6441 0.8334 0.9886 2.8481 1.0812 0.6887 1.2021 0.9610 0.3030 2.5656 0.8204 0.9437 0.5158 0.3030 0.3909 0.6490 2.0545 0.5153 1.0963 4.8756 1.8498 0.9978 1.3597 0.4098 0.4366 0.7970 0.4305 1.3716 0.8577 tartronate (hydroxymalonate) Hydroxypropanedioic acid 1.1466 1.1628 1.6576 0.8050 1.0007 1.2856 0.9052 1.2661 1.7683 1.4757 1.2134 0.6070 1.6390 1.1718 0.7813 0.4567 0.7439 1.2296 0.8801 1.3395 1.3080 1.0924 1.3924 1 0.8648 1.0932 0.5295 0.8440 0.9648 1.1040 0.8762 1.1684 1.3891 1.3874 1.1647 1.2357 1.6606 0.9308 0.7445 1.6089 1.7699 1.3343 1.7363 0.7973 0.5290 1.3528 0.7685 0.8758 0.9584 1.2225 1.1562 0.8797 1.5187 1.2624 0.3042 0.7874 1.0157 0.4305 0.4731 0.2725 0.5207 0.6684 0.8464 0.6864 0.9547 1.6666 1.4376 0.9393 1.5480 0.3605 0.5619 0.7405 0.6536 0.9047 0.9416 taurine Taurine 0.9323 0.6381 1.3438 0.8735 1.2792 1.1871 1.0760 1.3481 1.0485 0.9611 1.1701 1.0924 1.3158 1.1126 1.3477 1.1668 1.0272 1.0516 0.7106 1.3054 1.4455 1.1828 0.6746 1.4175 0.8734 0.7888 0.7316 0.9060 0.7186 0.7423 1.2599 0.7131 0.9043 1.2952 0.7461 1.0654 0.7932 0.9433 0.9764 1.1707 1.5106 1.1216 1 0.8421 0.8294 0.8634 1.2947 1.1749 0.8847 1.0484 0.7605 1.1765 0.8831 0.6170 1.0971 0.9540 1.1421 0.8069 0.8048 1.1948 0.5335 1.3024 0.9825 0.8467 1.4946 1.0727 1.1147 0.9589 1.0072 0.7734 0.9856 0.8960 1.3573 0.9072 0.7687 tauro-beta-muricholate Tauro-beta-muricholic acid 0.9316 0.7328 1.9090 2.1841 0.2863 0.2863 0.2863 0.2863 0.3143 2.1160 3.1088 0.2863 0.2863 0.3373 1.1657 1.5873 0.5208 0.9995 4.5159 1.8882 0.2863 1.3677 0.2863 0.2863 1 0.6811 0.4312 0.2863 1.3271 0.4211 0.2863 0.2863 0.2863 2.3912 0.2863 4.8642 0.6303 1.4793 0.2863 0.4718 0.4765 3.0050 0.7230 3.3343 0.2863 0.2863 0.2863 0.6481 0.2863 0.2863 0.2863 0.2863 0.4545 0.2863 0.2863 0.2863 0.2863 0.2863 0.4294 0.2863 0.2863 0.2863 1.1759 0.2863 3.4559 0.9611 6.5408 0.6643 1.0881 0.2863 0.2863 0.3742 0.2863 1.1148 0.2863 taurochenodeoxycholate Taurochenodeoxycholic acid 1.3628 1.8237 1.7887 0.9612 0.9581 3.2171 0.8557 1.1677 2.5260 0.4663 3.3171 0.4700 0.6379 0.8216 1.3516 1.5120 0.3929 1.5525 2.8854 2.1672 1.5535 4.9664 0.0492 1.1433 0.8474 8.2584 0.4595 0.6194 0.5344 0.7811 0.0641 0.3508 0.4491 4.4620 3.2040 0.7603 0.4605 2.4888 0.0492 1.1791 1.6650 0.6379 2.2900 4.2944 0.8641 0.5247 0.4166 1.6615 0.6223 0.4500 0.0492 0.1511 1.2579 0.7003 0.7913 0.4859 1.0340 0.6795 1.0091 5.1340 0.4045 0.0492 1.1382 0.0492 3.6675 2.1202 2.3118 2.5300 7.7786 1.3692 0.9909 0.6408 0.0492 0.5195 0.7532 taurocholate Taurocholic acid 1.1456 4.4149 2.8496 0.6168 0.6091 2.0884 1 0.7622 2.7511 0.1524 4.4896 0.4718 0.1524 0.3820 0.5811 1.0345 0.1524 1.5437 5.1114 1.3637 1.3580 3.5079 0.1524 0.3281 0.7891 8.6558 1.5865 0.1524 0.8282 0.1524 0.1524 0.1524 0.1524 1.3839 1.0419 0.3553 0.3962 3.4665 0.1524 0.6166 0.8482 0.8986 3.1104 5.1211 0.4425 0.1524 0.3921 2.3069 0.4016 0.2977 0.1524 0.1524 3.5607 0.1524 0.5314 1.3391 0.5845 0.5574 0.8759 8.8663 0.4686 0.1524 0.5415 0.1524 4.4342 1.4690 7.9695 1.9467 2.6661 0.9298 0.6142 1.6640 0.1524 0.4089 0.6999 taurocholenate sulfate Taurocholenate sulfate 4.2940 2.8524 2.3666 1.3598 1.4046 0.5326 0.9765 0.7881 4.2045 0.4205 0.8732 0.7903 1.3022 1.4052 0.2672 1.7423 0.7307 1.0340 1.4271 3.1873 1.1219 1.3963 1.5335 1.5214 1.6960 3.9914 0.3979 0.4739 0.9946 1.1250 0.8360 1 0.6504 4.7649 0.8019 0.6139 0.7529 0.9027 1.0719 3.2356 0.8058 1.1194 0.9432 0.6677 1.3522 1.4877 1.4911 0.9685 0.8776 1.2370 0.4367 0.8560 1.0682 1.6141 0.7626 0.4682 0.8494 1.3109 1.2257 1.3956 0.6687 0.9459 1.5572 0.4982 0.9830 0.4966 1.8333 0.9569 1.6375 1.1091 0.6626 0.9761 0.9629 0.5019 1.5511 taurodeoxycholate Taurodeoxycholic acid 2.3215 3.4869 3.6491 0.6213 0.4994 3.6134 2.0762 0.5663 0.9098 2.6778 8.8283 0.4732 0.6223 0.6208 1.6086 1.7608 0.3484 4.6535 7.4539 2.0928 0.5433 4.4043 0.0521 1.8022 0.4978 0.0521 0.7750 0.6889 1.6072 0.7127 0.3974 0.4758 0.0521 8.0303 1 0.4848 0.4465 1.7088 0.0521 1.0078 2.5456 1.5949 2.1593 1.4468 0.0521 1.2428 0.6568 2.2882 0.7562 0.1218 0.0521 0.5953 3.0161 0.7068 0.5905 0.4477 0.0521 0.0521 0.4410 12.1316 0.4887 0.0521 0.8226 0.0521 7.5015 1.5596 6.1763 1.5844 8.5938 1.0142 0.0521 0.4375 0.1129 0.6617 0.9077 taurolithocholate 3-sulfate Taurolithocholic acid sulfate 1.2035 3.6170 4.2822 0.8265 0.8722 1.2590 0.4846 1.1753 2.8942 1.1617 1.9362 0.5074 0.8046 2.1773 0.7214 0.6675 0.9760 1.8836 1.2526 5.2576 1.3463 1.5924 0.6802 1.1878 0.1246 0.6826 0.2748 0.4349 1.1701 0.2695 0.1913 0.8594 0.3727 5.9478 0.1613 2.0526 1.0686 3.3839 0.3306 4.6577 1.6502 1.0240 1.3528 4.5529 0.0765 0.6168 1.0284 1.2181 0.6679 0.2923 0.3735 0.7206 2.2970 1.4582 0.1993 0.2864 0.0765 0.0765 1.0786 1.8487 0.5887 0.5386 0.9646 0.0994 2.2582 0.7441 3.6907 2.2726 3.6925 0.7310 0.0765 0.3149 1.2091 0.8469 0.8860 testosterone sulfate Testosterone sulfate 1.9150 0.3846 0.3846 0.3846 0.3846 0.3846 0.3846 0.3846 0.3846 0.3846 0.3846 0.3846 0.3846 0.3846 0.3846 0.3846 0.3846 0.3846 0.3846 0.3846 0.3846 0.3846 0.3846 0.3846 0.3846 0.3846 0.3846 0.3846 0.3846 0.3846 0.3846 0.3846 0.3846 0.3846 0.3846 0.3846 1.3372 7.5118 0.8518 0.5897 0.3846 0.3846 0.3846 0.3846 0.3846 4.2313 0.3846 0.3846 0.3846 0.9006 0.6023 0.3846 4.2167 2.9234 0.9610 0.3846 0.3846 0.3846 0.3846 0.3846 0.3846 0.3846 0.4182 0.3846 0.5656 0.3846 0.4055 1.6536 1.1463 0.3846 0.3846 0.8729 1.0390 10.5237 0.3846 tetradecanedioate Tetradecanedioic acid 2.9771 1.4802 1.3415 0.9788 1.9530 0.5415 0.7838 1.3156 1.1784 1.1506 0.4741 0.5301 1.4574 2.4947 0.9198 0.9374 0.9766 1.6132 0.5487 2.9249 2.3105 2.4736 2.0267 1 1.0995 0.6336 0.4215 0.9097 1.3978 1.2280 1.4792 1.8281 1.1617 4.9491 2.7387 0.3642 0.4297 0.4580 1.6992 0.9551 0.3682 0.5109 3.6439 1.2707 2.0223 0.9630 1.1544 0.5251 0.7669 0.9760 0.9418 1.5648 0.4556 1.0816 0.8448 0.8481 0.6253 1.0157 1.2243 0.9320 0.4664 0.4181 1.9824 0.5415 3.6268 0.5679 0.7050 1.2576 0.8362 0.7145 0.6821 0.5143 1.2399 1.1124 1.7881 theanine N(5)-Ethyl-glutamine 0.1784 1.6180 0.4809 0.1784 0.1784 0.1784 0.1784 0.1784 0.7505 10.7521 1.9281 8.6804 0.1784 1.0750 0.1784 1.2019 0.1784 0.1784 0.9196 0.1784 0.1784 0.1784 0.1784 3.7294 2.1165 0.3882 0.1784 0.1784 0.1784 0.4460 0.1784 0.5804 0.1784 0.1784 0.2333 0.1784 0.1784 0.1784 0.1784 1.1283 0.1784 0.1784 0.4338 0.1784 0.1784 0.1784 0.1784 0.1784 0.8889 0.1784 0.1784 0.1784 0.4275 0.1784 2.9088 0.5017 0.1784 0.1784 0.1784 0.1784 0.1784 0.9250 1.9677 0.8894 2.2191 0.1784 0.1784 0.1784 0.1784 13.7395 0.1784 1.1615 0.1784 0.1784 0.1784 theobromine Theobromine 1.8630 0.7319 0.6602 0.1404 1.9275 0.4640 0.0748 0.0832 1.5497 1.1282 2.1470 0.0829 1.6196 12.6548 2.3209 1.9456 1.1323 4.4708 4.2857 0.3257 2.4512 2.1724 0.8748 0.6113 0.1568 1.8367 1.5681 0.8836 1.2128 0.5668 0.6745 0.1234 0.4156 0.2694 1.9379 5.2376 0.7605 2.5395 0.5682 1.6830 0.1756 1.6900 0.4402 0.0987 1.3312 0.8888 0.7071 0.4300 0.1512 0.2261 0.0748 0.1547 0.7032 3.4973 2.4213 1.2253 5.1265 1.6855 0.2402 0.0748 1.0811 0.4549 0.4042 1.2341 18.1727 0.9037 7.3694 0.9189 6.5288 1.1747 1.8253 0.1328 0.0748 0.4532 1.9503 theophylline Theophylline 1.2095 4.2510 3.6850 0.6698 0.5508 0.3713 0.1033 0.0939 0.2740 3.7400 2.2096 0.0939 0.7832 1.6565 1.7673 4.5674 1.2762 0.7053 1.5139 2.7482 4.1384 0.2615 6.0687 1.2425 0.4693 0.9858 0.6346 2.6132 0.2122 1.1067 0.4974 0.4149 0.3154 0.9233 13.1828 0.9766 5.8467 5.8618 2.5217 7.8036 0.3397 0.6349 0.4035 0.2234 1.4911 0.8553 1.4387 0.1558 0.5821 0.0939 0.0939 0.2381 1.6744 0.6764 3.2002 5.1128 8.3291 5.4202 1.0357 0.0939 0.2982 0.4992 0.9062 1.4655 5.3351 1 3.4919 5.4263 0.6096 5.2981 10.5419 0.3905 0.1868 0.2447 0.7265 thioproline Thioproline 0.9920 0.6687 0.7154 1.1224 0.9906 0.7812 0.8182 0.7234 0.8011 1.0375 1.1228 1.2121 0.6776 0.4385 0.9047 1.0788 1.1610 0.7369 0.9258 0.5459 1.1809 0.8090 0.6727 0.8241 1.1129 0.8813 1.6308 1.2839 0.8624 1.1929 0.9090 0.6728 0.7518 0.4927 1.1856 1.0087 0.9815 0.8355 1.0233 0.7528 0.9482 1.1009 0.8037 0.9427 1.2654 1.0131 0.9932 1.1004 0.8862 1.1819 1.0090 1.3640 1.0361 0.7874 0.8884 1.5023 0.8872 1.0066 1.3542 1.1017 0.9294 0.9749 1.1169 1 1.0614 1.0969 1.1337 1.2952 0.8311 1.7382 1.2369 1.0989 1.0521 1.0951 1.1915 threonate Threonic acid 0.8133 1.0009 1.8612 1.1481 1.3449 1.3231 1.0597 1 1.4106 1.7135 1.7430 0.7624 1.1128 1.2275 1.1410 0.5364 0.7299 1.1351 0.7756 1.3680 1.6739 1.1817 1.1940 1.0639 1.3160 1.1757 0.7147 0.6255 0.7730 0.9337 1.1379 1.0876 0.5955 0.6425 0.8744 1.4329 1.3665 0.3731 0.4896 0.7796 0.7954 1.3679 1.6929 0.9611 0.6796 1.0010 0.9957 1.1187 0.8770 1.0146 1.3900 0.7940 1.3014 1.3951 0.3096 0.9159 1.1147 0.6224 0.8337 0.2521 0.3813 0.9922 1.5656 0.9386 1.5428 1.8972 1.1794 0.9994 0.7547 0.3869 0.3140 0.4381 0.4709 0.4417 0.8868 threonine Threonine 1.3716 1.1044 0.7297 1.2742 0.6095 1.1411 0.7752 1.2455 1.0218 0.8255 1.2700 1.2829 0.8712 1.0540 0.7512 1.0396 1.0810 1.0225 0.8310 1.3242 0.5843 1.1677 0.7205 0.7068 0.5835 0.7706 1.6156 0.7141 1.1914 1.1304 0.7919 0.8839 1.3632 0.7397 1.0109 0.8448 0.8462 0.7614 1.6420 1.1715 1.0300 0.8857 1.1283 1.1150 1.0481 1.2067 0.9095 1 0.9400 1.2126 0.8454 1.1647 1.0599 0.7682 1.4840 0.8027 1.0434 0.9797 0.8633 1.3203 0.9406 0.8441 0.7302 1.1240 0.8808 1.0923 0.8647 0.7949 0.9045 1.0526 0.9198 0.9632 1.2336 0.8109 1.2596 thymol sulfate 0.2656 0.0887 0.1208 1.1186 0.9523 5.1519 2.6864 0.6881 0.2676 1.7799 0.3375 0.0471 0.0421 0.8694 17.5441 1.5356 1.0328 8.4736 10.4978 0.3620 0.3085 0.3239 0.4444 1.0248 0.9752 1.8057 0.2102 0.6284 0.0421 0.4987 0.2267 0.2579 0.1150 0.0708 2.8805 3.3143 3.4689 2.4845 6.4817 0.6304 0.3644 0.1987 0.1560 7.8784 2.4957 15.7535 3.9146 1.3062 0.1049 2.5634 3.1415 20.5862 20.7780 0.5770 1.2781 0.3208 18.0698 26.0531 0.1902 0.2972 0.1223 2.0240 3.4726 3.0057 2.8519 4.8905 3.2654 0.0920 0.3870 0.6506 19.6625 8.7883 0.1284 0.1929 4.0195 thyroxine Thyroxine 1.1633 1.0832 1.3190 1.0818 1.1164 0.7401 0.8526 0.9549 1.1350 0.8344 1.0377 1.0748 0.9367 0.5630 1.4452 1.1599 0.8424 0.7704 0.9344 1.3398 1.0379 1.0181 0.9033 0.9476 1.1265 1.8870 1.1293 1.0533 1.3433 0.9633 1.5055 1.2064 0.9592 1.4268 0.8693 0.7907 1.1557 1.2498 1.0718 0.8252 1.1114 0.8264 1.3262 1.0108 0.9506 1.1696 0.7836 0.9632 0.9100 1.0531 0.5839 1.0405 0.7656 1.3506 1.0656 0.9603 0.5076 1.0369 0.8730 0.8350 0.9736 0.7809 0.9456 0.8144 0.8667 1.1590 1.0148 0.8378 0.8841 1.0301 0.9474 0.9827 1.0007 1 0.7620 tigloylglycine Tiglylglycine 0.9128 0.2719 2.0724 0.2719 1.0316 0.9385 0.2719 0.7076 0.2719 3.2577 2.6202 0.7601 0.6593 0.2719 0.9571 1.2772 1.0576 1.6587 1.0289 0.8771 0.2719 1.5538 0.8508 0.2719 0.5664 3.8589 0.8683 0.9711 0.8995 1.3545 0.6577 1.0703 1.6085 0.2719 0.2719 0.2719 1.4907 0.6274 0.2719 0.5176 0.2719 0.9616 0.2719 1.6464 0.5790 0.9686 0.2719 0.8637 0.2719 0.2719 1.5542 1.6157 1.6504 0.6816 0.6695 1.4575 0.2719 1.2352 0.7797 0.2719 0.2719 0.6476 3.8612 0.2719 1.2534 1.2568 6.9209 1.4153 4.8277 0.2719 0.2719 0.5931 0.6696 1.7655 0.8135 tiglylcarnitine (C5:1-DC) CAR DC5:1 0.5926 0.7058 0.8053 0.5795 0.9760 1.5319 0.7959 1.4499 1.6631 0.8924 0.5438 0.5161 0.7290 0.5882 0.7027 1.2092 0.8743 1.2957 0.6701 0.8492 1.1871 1.1650 1 0.5822 1.3521 1.2706 0.9846 0.6744 0.6854 1.4219 0.9898 0.8880 0.8648 0.9428 0.7367 1.0247 0.7121 1.4733 1.4365 1.1460 0.4710 0.7584 0.4809 0.8323 0.9718 0.5670 1.6550 3.2277 1.2613 0.7400 1.5501 0.9865 2.5872 1.7738 1.2019 2.1270 1.0314 1.2380 1.6797 1.1450 0.6071 2.1130 2.0993 1.1301 0.7728 0.5377 4.3817 1.2262 2.8689 0.8145 1.2078 1.8836 1.4971 3.0039 2.0325 trans-4-hydroxyproline trans-4-Hydroxyproline 1.0239 1.1495 0.7827 1.0529 0.9470 1.1163 0.7923 1.0499 1.3229 1.4211 1.3086 0.8647 1.4182 0.5649 1.6432 1.0587 0.9101 1.0061 0.8859 0.9858 0.7052 0.9613 0.6348 1.4106 1.4536 1.0155 1.4109 0.8649 0.8589 0.9488 0.8808 0.8631 1.1825 0.7032 1.1735 1.2436 1.1404 0.9716 1.4994 1.0670 1.2675 1.0166 0.9600 0.9845 1.0276 0.9259 0.9551 1.1183 0.8105 1.1018 0.8524 0.8120 0.9290 0.8245 1.8428 0.9785 0.7955 1.0260 2.0134 1.3675 1 0.7477 1.1250 0.7506 0.6794 0.7316 1.1855 0.7402 1.2861 1.0848 0.9633 0.8649 0.9966 2.8029 2.4435 trans-urocanate Urocanic acid 1.2206 1.1832 0.8474 0.7544 0.8117 1.1142 0.7630 1.8831 2.5416 1.0813 0.7299 0.6195 0.7137 0.7868 0.6469 1.3082 0.8442 2.8643 1.0079 1.2265 0.7600 0.8250 1.8905 0.7476 0.6990 0.8404 2.1657 1.0123 1.4298 1.3293 0.8584 0.5755 0.7792 0.9152 0.9982 2.1057 1.0510 0.7161 1.1229 0.7813 0.8294 1.3592 1.7911 1.4466 0.6218 1.8572 0.9245 0.5282 1.0144 1 1.3587 2.3705 1.9603 1.3662 0.7696 1.0962 1.1448 0.9659 2.2164 0.6943 1.2419 0.9248 1.9023 1.0195 0.5949 1.4153 0.7428 0.9699 0.5623 0.7197 0.9374 1.1954 0.7923 1.4927 1.4729 tricosanoyl sphingomyelin (d18:1/23:0)* SM 18:1;O2/23:0 0.8176 1.0569 1.4802 1.3370 1.0274 1.3458 1.4728 0.8966 1.2408 0.8750 1.0981 0.9071 0.6289 0.8762 1.1645 1.2703 0.6189 1.2204 1.1775 1.1713 0.8193 1.4119 0.8772 0.6709 0.7766 1.3460 0.9368 1.0375 1.1635 1.2646 1.1367 1 1.1464 0.8627 0.6527 0.7999 1.1016 1.1037 0.5458 0.9198 1.0316 1.1069 1.3041 0.8567 0.9895 1.1855 1.2115 0.7459 0.9915 0.7244 0.6784 0.7748 0.7041 0.9568 0.9459 1.6770 0.8745 1.4940 1.4924 1.5134 0.8846 0.8952 1.0440 1.0179 0.8437 0.8501 0.4490 0.7627 0.9936 0.9418 1.2946 1.2305 1.1386 1.2134 0.6510 trigonelline (N^-methylnicotinate) Trigonelline 0.1497 2.1987 1.9639 0.4381 0.4741 0.6469 1.4619 0.7309 1.4197 4.8305 1.3360 3.4554 0.1725 1.3814 3.4069 3.7183 0.6347 0.3839 0.1970 13.9754 7.2563 0.1102 4.0041 0.1110 0.2771 0.1256 0.2036 8.3663 0.9581 0.2104 0.7960 0.3744 0.3727 0.3845 4.4268 4.0748 2.2887 3.5753 0.8577 1.3499 0.3042 0.8017 1.7105 1.9782 1.2805 0.6089 3.3705 0.3903 0.2575 1.6827 0.9035 0.9762 2.8888 0.6591 1.5172 1.5470 3.3525 11.6735 0.2542 0.1219 0.8360 0.3897 4.0823 0.4140 20.9622 3.6064 3.6461 2.2548 0.5899 1.4821 6.9218 1.8129 0.5529 1 0.7748 trimethylamine N-oxide Trimethylamine N-oxide 0.4873 1.0914 1.1622 0.9453 0.8400 0.9562 1.3627 0.6521 3.7913 1.2598 2.1529 0.9490 0.8099 0.7876 0.7597 1.0609 0.6497 1.0150 0.9098 0.6432 1.3669 0.5778 1.4067 0.5854 0.3543 0.3146 1.2941 0.8085 0.7190 0.6723 1.0245 2.1393 0.9168 0.7871 0.6012 1.0129 0.6597 3.6979 1.5188 0.4860 0.4084 0.6624 1.0846 0.9345 0.4974 0.8574 2.3495 0.9729 1.7479 0.6814 1.0415 1.2458 1.0211 0.5973 1.4566 1.4216 0.3675 4.1300 1 1.2181 1.1276 0.4584 1.1537 1.4803 4.2027 0.6502 1.4342 1.5138 3.7869 0.6861 0.1928 1.3679 2.0145 1.3257 1.0717 tryptophan Tryptophan 0.8804 0.9091 0.9920 0.9821 0.7854 0.7260 0.9778 0.8506 1.0663 0.8389 0.7517 0.8759 1.0031 0.7975 0.8272 1 0.8181 0.8551 0.8402 1.0647 0.9069 1.0231 0.8761 0.8506 0.8792 0.9172 1.0161 1.0955 0.9221 1.1821 0.9413 0.7807 0.7770 0.7439 0.8036 0.8972 1.0118 0.9688 1.0604 0.9832 0.9711 0.8981 0.7126 0.7882 1.2759 1.0418 1.0508 1.1408 1.1953 1.1716 1.0313 1.1057 1.0900 1.0180 1.0078 1.1241 1.0721 0.9595 1.0180 1.0500 1.1510 1.1336 1.1498 0.8659 0.8396 1.0312 1.0262 1.0937 1.0591 1.2249 1.2052 1.0503 1.1948 1.1258 1.3053 tryptophan betaine Lenticin 0.4940 1.8428 0.8222 0.3505 0.5368 0.4026 0.6971 4.7357 2.0143 4.6163 0.1584 1.1737 2.5147 1.2389 1.0384 2.3274 2.7616 0.3486 0.3214 0.1593 6.1605 0.3889 2.4328 0.0178 0.0549 0.5255 0.0160 4.8786 2.7416 0.0538 1.5561 0.0149 2.5138 1.1023 1.5609 4.0583 1.1336 2.0111 0.0744 0.7867 1.8476 2.4772 1.2893 1 0.3895 0.1845 1.3942 2.6430 1.1154 0.7402 2.1416 0.5030 1.7389 0.0268 0.4108 0.4087 2.0347 2.6652 0.7635 0.0126 0.3906 0.2796 1.4206 1.0936 7.5509 1.5691 3.5205 0.2091 0.4650 2.7503 0.1463 0.9761 0.9426 0.1239 0.5242 tyramine O-sulfate Tyramine-O-sulfate 0.4354 2.3498 0.5997 0.2351 1.0142 1.9216 1.0144 0.2351 1.5219 1.9476 0.7480 0.5423 0.6153 0.2351 0.3268 0.6529 0.2351 2.3936 1.7830 1.4786 0.5252 2.2258 0.6559 0.2351 0.5798 1.4689 3.6302 0.5940 0.2351 0.3782 0.3059 0.4953 0.3382 0.5531 0.6982 0.2351 0.6194 1.9579 2.1977 0.5558 0.4529 0.7460 0.2351 2.2915 3.4120 0.2351 7.3889 3.1866 1.1728 0.2351 7.6282 0.6197 1.6901 0.7146 1.9309 0.7651 1.4847 0.2751 14.6923 1.1561 2.7818 1.1328 0.9858 0.9656 0.8315 0.9410 2.2751 1.5819 3.4078 0.4493 0.6255 1.2311 1.4875 1.5868 0.4695 tyrosine Tyrosine 0.8179 0.6761 0.8068 1.2860 0.7548 0.7433 1.4065 1.0180 0.9828 0.8793 1.1708 1.2693 0.8421 0.6119 0.6339 1.2119 1.0543 0.9999 0.8479 1.0633 0.9953 0.9906 0.8912 1.2034 0.6808 0.8886 0.9495 1.1526 0.6978 1.4409 1.3690 0.7264 0.6468 0.4324 0.8678 0.6348 0.5948 0.8868 1.2285 0.7714 0.8236 1.0535 0.9315 1.1031 1.0817 0.6898 1.0781 1.2517 1.4054 1.2392 1.2304 1.1802 1 0.8790 1.3473 1.3262 0.9534 0.8918 1.4274 1.6189 1.4240 1.3369 0.9680 1.2379 0.8027 1.1765 1.1220 0.9925 0.9657 1.7406 1.2874 1.0706 1.3355 1.0085 1.0558 umbelliferone sulfate Umbelliferone sulfate 0.1444 0.1444 1.7637 0.3204 0.1444 3.1312 0.8215 0.4993 1 0.1444 0.1444 0.1444 0.1444 0.1444 0.8295 1.3422 1.1823 0.4366 5.6223 0.1444 2.0943 0.3249 1.6296 4.3723 0.1444 0.1444 0.8452 0.9792 0.1444 0.1444 0.1444 0.1444 0.1444 0.1444 1.9028 0.3031 0.3204 0.5158 3.1106 0.3933 1.8290 0.4373 0.1444 0.1444 2.7183 1.0505 0.1444 0.4973 0.1444 1.0071 0.1444 0.4742 0.1444 0.3303 1.3862 2.6439 3.4516 0.3727 3.8920 1.1425 0.1444 1.8005 0.1653 0.1444 0.6513 0.1444 6.4615 0.2076 0.1444 1.4100 0.1444 0.1444 0.5386 0.3428 1.2131 uracil Uracil 0.6804 0.7159 0.7558 0.8682 1.1086 1.0093 0.7934 0.9215 0.9086 0.7935 1.0990 0.8690 0.8757 0.6261 0.6666 1.1819 0.4900 1.5959 1.3150 1.2102 0.6636 1.4930 1.0831 0.7216 1.1663 0.5583 1.0792 0.8175 0.5605 1.1550 0.7422 0.7171 0.7843 0.6150 0.7535 1.3048 1.4410 0.7592 0.7460 0.7885 1.4539 0.9907 0.9367 1.0168 1.1348 0.5768 1.5014 1.0261 0.7786 0.4900 0.8296 1.1274 0.8886 0.7542 0.5729 1.2451 1.1173 1.7705 1.2276 1.1009 0.8133 1.3801 1.4545 1.5499 1.3876 1.3462 1.3921 0.9211 1.5351 1.0955 0.9595 1.3273 1.0738 1.0231 1.0999 urate Uric acid 0.7788 0.8448 1.0724 0.9931 0.8613 1.1722 1.2888 0.9295 1.1226 1 0.9108 0.6007 1.0128 0.7870 1.0848 0.6831 0.8069 0.8761 0.7789 0.9387 0.7654 0.8218 0.9261 0.6121 0.7024 0.7448 0.6048 1.1221 0.9933 0.9253 1.4010 0.9311 0.9633 0.7768 0.9812 1.0773 0.8748 0.6055 0.8542 1.0293 0.9925 1.0227 1.0386 0.5285 0.9957 1.2515 1.4944 1.2252 1.3774 1.1071 1.2173 0.9352 1.2565 1.1808 1.4486 1.1953 1.3467 1.2655 1.2891 1.3421 0.9532 1.0657 1.0084 0.9107 1.2910 1.0432 0.9806 1.1811 0.9616 1.1110 1.2558 1.1900 1.2247 1.0708 1.3117 urea Urea 0.8856 0.6560 0.9380 0.7419 1.1126 1.2387 0.6611 0.7366 1.1941 1.3373 0.7634 0.9101 1 0.6483 0.5195 0.8831 0.7016 0.9560 0.7364 1.1517 0.6462 1.0524 0.7600 0.8998 0.9237 0.6078 1.1427 0.7423 0.9418 1.2491 0.7458 0.7363 0.9372 1.1366 0.7395 1.1668 0.8075 1.2512 0.8065 0.9044 0.7583 0.9539 0.9986 1.1393 1.0882 0.8223 1.5134 1.4666 1.2116 1.1335 1.1327 0.9878 1.4007 1.1901 0.9255 1.6010 1.2215 1.1492 1.2351 0.9543 0.9666 1.1282 1.7257 1.2744 0.7600 1.4614 2.8133 1.3849 1.8764 1.1895 1.2189 1.6602 1.1672 1.8533 1.3252 uridine Uridine 0.7612 0.8494 1.0007 1.1012 0.9717 1.1558 0.9526 0.9677 0.8167 0.8973 1.1378 0.8243 0.9504 0.8815 1.0220 1.2128 0.8138 1.2835 1.0865 1.0310 0.9135 1.0982 1.0672 0.9224 0.8995 0.8297 1.0384 1.2211 0.9219 1.0601 0.9205 0.9120 0.9146 0.8829 0.8663 1.3198 0.8911 0.8130 0.9491 1.2229 0.9677 1.3785 1.2649 0.8472 1.1500 0.7969 1.2544 0.9543 0.9703 1.0390 0.9885 0.9778 1.3419 1.1957 0.9917 1.3773 1.0523 1.2216 0.8940 0.9533 1.0086 1.2483 1.1936 1.2401 0.8885 0.8433 1.1438 1 1.2135 1.2699 1.1755 1.1408 0.9972 1.1175 1.0945 ursodeoxycholate Ursodeoxycholic acid 0.6640 0.4163 0.3170 0.4302 0.3033 3.1136 1.8642 0.5354 0.3913 0.0630 0.0630 1.8954 1.0490 0.1450 0.3366 1.1842 0.1791 0.4199 2.9067 0.3279 0.0630 0.0630 0.1957 0.4011 1.0578 0.0630 0.8378 2.0835 0.0630 1.4808 0.8992 0.6611 2.2688 0.4262 1.5515 0.5441 0.6716 1.0718 0.5683 0.6364 0.5597 0.6287 5.1309 1.1892 2.8384 0.3794 1.3777 1.2747 0.8534 1.4964 1.2951 0.9735 0.0630 1.0807 0.0630 0.4963 0.0630 0.6231 0.9386 2.9661 0.5105 1.6793 4.6876 1.2917 1.4301 3.3171 0.0630 1.1940 1.2030 1.4530 6.3907 2.8986 1.0420 1.0265 0.2744 ursodeoxycholate sulfate (1) 3.2917 2.7453 0.2940 0.6034 0.3555 1.5756 1.2258 0.2940 0.4725 1.8492 1.7481 0.3252 1.6489 0.7474 0.2940 5.4626 0.5921 0.3716 0.2940 0.7691 0.6705 0.9082 0.9852 2.3061 0.2940 0.2940 0.5581 0.2940 1.0489 0.2940 6.5343 1.9557 0.5064 2.5836 0.2940 0.5326 0.4291 0.2940 0.2940 0.6434 0.6597 1.4826 1 0.2940 0.2940 0.5826 4.6096 1.3166 0.2940 1.1107 0.7179 0.2940 1.6759 1.3699 0.2940 1.3620 0.2940 0.2940 0.6986 2.0159 1.5259 0.7936 0.9733 0.9753 13.5379 1.3156 0.5541 0.5574 0.4663 1.3476 0.2940 1.4551 6.3441 1.0921 0.6569 valerate Valeric acid 0.4540 0.7385 0.4540 0.4540 0.6522 0.4540 0.4540 0.4818 0.7793 0.8663 0.8054 0.4540 0.4540 0.4540 0.9503 0.4540 0.4540 0.7966 0.9279 0.4540 0.4540 0.4540 0.4540 0.4540 0.4540 1.1232 1.0995 0.4540 0.4540 1.2223 0.4540 0.9820 1.5755 1.3277 0.9975 2.5620 2.5789 1.8496 3.6676 2.3765 2.9551 2.9942 3.3233 3.0980 0.4540 0.4540 0.4540 0.4540 0.4540 0.4540 0.6217 0.4540 0.6184 0.8579 0.8276 0.8988 0.4540 0.7724 0.4540 0.9716 0.7792 0.4540 0.4540 0.4540 1.0025 0.4540 0.4540 0.8979 1.2304 1.3857 1.6164 1.3147 1.6955 0.4540 5.6796 valine Valine 0.6086 0.7264 0.8239 0.8644 0.8574 1.1611 0.9601 0.9528 0.8272 0.7131 0.6941 0.7431 0.9887 0.7480 0.6993 1.0464 0.6378 1.0968 0.7739 0.9070 0.6924 1.1446 0.8182 0.8717 0.8542 0.7917 1.1875 1.0795 0.9593 1.0973 1.0722 0.7829 1.0355 0.8833 0.9624 1.0584 0.8862 0.6889 0.8859 1.3123 0.9821 0.7726 0.6258 0.9522 1.0839 1.0533 1.1594 1.1167 1.0397 0.9544 1.0384 0.9837 1.2334 1.0749 1.1637 1.2030 1.1443 1.2047 1.0103 0.9811 0.9559 1.0763 1.2276 1.0703 1.2066 1 1.4972 1.0567 1.2685 1.2211 1.4922 1.1759 1.0061 1.3489 1.3265 valylglutamine Val-Gln 0.7452 0.5230 0.5230 1.0275 0.7723 0.7161 0.9202 0.5230 1.2111 0.5230 1.0472 0.8927 0.5230 0.5230 2.1346 0.8571 0.5230 0.5230 0.5230 1.0414 2.2038 0.8693 0.5230 1.1638 1.6049 1.0305 1.1077 0.5230 0.5824 0.8689 0.7504 0.5230 0.5230 0.5230 0.5230 0.6300 0.5230 0.5230 0.5830 0.5230 0.8144 1.4560 1.0073 1.3562 1 0.7015 0.5230 0.5230 1.3608 1.2131 1.0019 0.8426 0.6809 0.7936 0.6979 1.7973 0.5230 0.6971 1.2596 1.2633 0.6397 1.2007 2.7139 1.0860 0.5230 1.6621 0.5230 0.9123 1.6389 0.6604 0.5230 0.5230 0.5230 0.5230 0.5433 valylglycine Val-Gly 0.1616 2.1415 0.7447 0.6134 0.7257 0.8311 0.6010 0.9222 1.3116 0.9767 0.7849 0.4382 0.1616 0.1616 2.0823 1.3619 0.3819 0.5259 0.3268 1.0586 2.3570 1.4896 0.1616 2.3343 2.2807 1.8532 0.6097 4.7813 1.0295 0.6323 0.1616 0.1616 0.1616 0.1616 0.8474 0.9848 0.4566 0.1616 0.1616 1.9368 0.1616 3.5734 0.7033 1.2499 1.2804 2.1175 1.4467 1.6686 1.2494 1.0356 0.7093 0.9694 0.1616 0.1616 1 1.7992 0.8740 0.8663 1.5951 0.6960 0.1616 1.2411 4.1359 0.6653 14.5155 1.0754 0.5396 0.1616 3.2195 0.7323 0.1616 0.1616 1.0154 0.6741 0.6611 valylleucine Val-Leu 0.8738 1.0346 0.9296 0.7609 0.9530 0.7740 0.7155 1.0601 1.4490 1.1253 0.7237 0.8858 0.9329 0.4103 1.4215 1.0679 0.5355 0.6313 0.8317 1.0070 1.3928 1.6004 0.5813 0.9581 1.1343 0.7796 0.9634 0.8358 0.8254 1.0244 0.5562 0.7149 0.9998 0.4004 0.9000 1.2707 0.8048 0.5100 0.9348 0.9669 0.7390 0.9559 0.9157 1 1.3082 1.3481 1.5867 1.4556 1.0421 1.7013 0.9763 1.1491 1.5912 1.2393 1.3114 1.0546 0.6756 1.1851 1.1318 8.5715 0.7025 1.0109 1.7788 1.1377 1.3144 1.2607 1.0302 0.8800 1.2415 0.9761 0.4234 1.1073 1.1045 1.1496 1.3967 vanillactate Vanillactic acid 1.2260 0.6717 1.0241 0.5097 0.8730 1.5677 2.1618 0.5931 0.9697 1.6422 1.8208 0.8544 1.0811 0.5097 1.4724 1.6319 0.8651 0.7174 0.6856 1.5122 0.5097 0.9449 0.5097 0.5097 1.0521 0.5097 0.8817 0.9520 1.1582 0.5945 0.9441 1.2559 0.5273 0.9382 1.2765 1.0739 0.9788 1.2237 1.9910 0.6416 0.7314 0.9008 0.7392 0.9024 0.8503 1.0675 1.1119 1.0794 0.7171 1.0212 1.0439 1.3469 0.7300 0.9223 1.5642 1.0401 0.7743 1.3006 1.6690 0.9404 0.8741 1.1602 0.8982 0.6436 1.0359 1.4412 1.3385 0.7902 0.5097 1.2688 0.6162 0.8870 1.3065 0.5097 1.4369 vanillylmandelate (VMA) Vanillylmandelic acid 0.7294 1.1418 0.9359 0.7736 1.3518 1.0105 1.6131 0.9293 1.8126 1.5312 1.2177 1.0325 0.7436 0.8723 0.7551 0.8952 1.1722 1.3076 0.9966 1.1102 0.7939 1.5386 1.0046 0.7430 0.9139 0.4303 0.7270 0.9748 0.8422 0.6734 0.9504 0.9164 0.9443 0.5807 0.8222 1.1559 1.0673 1.3269 0.9413 0.7717 0.6178 0.9958 0.8234 0.7901 1.0059 1.3402 0.8980 1.3424 1.1024 1.2096 1.6160 1.3154 1.0264 1.1360 0.8681 0.9597 1.2776 1.5706 1.0248 1.1837 1 1.2867 0.9724 1.3321 1.1761 1.4985 0.6896 1.0605 0.6743 1.4523 0.7383 0.9545 1.3830 0.6766 1.5335 xanthine Xanthine 0.7482 1.0286 0.7592 0.8504 0.8351 1.2348 1.1106 1.1951 1.0610 0.5837 0.9280 0.8219 0.9430 0.8250 0.6293 0.8879 0.7116 1.1142 0.9797 1.2648 0.7321 1.0247 1.0410 1.8548 1.0202 1.1403 0.9017 1.0210 1.0541 1.0157 1.0948 0.8787 0.4798 0.6852 0.5440 1.0403 0.6046 0.6736 1.0414 0.9837 1 1.0445 1.1204 0.8415 0.6503 0.9669 1.0001 1.1018 1.3312 0.9260 0.9600 0.8664 0.9349 1.1026 1.3547 1.0926 1.7208 1.0603 1.0973 1.2229 1.0624 1.9500 0.7495 1.1355 0.8589 0.7604 0.4317 0.8070 0.9001 1.0595 1.0600 0.8477 0.9791 1.0869 1.3159 xanthosine Xanthosine 0.6271 0.5552 0.5552 0.5552 0.5552 1.0902 1.0693 1.0366 0.7549 1 1.7276 0.5552 0.5552 0.8548 0.5552 1.6331 0.5944 0.5552 1.3577 0.5552 0.5552 0.5580 0.7097 0.5552 0.5552 0.5552 0.7522 1.0110 0.7615 0.5552 1.5225 0.7424 0.5552 0.5552 0.5552 0.5552 0.8425 0.5552 1.7958 0.6316 0.5552 1.1567 0.5552 0.5552 0.5552 0.5552 1.2110 1.3153 1.0897 0.8612 1.7027 0.9566 1.3951 0.5552 0.5552 1.0993 1.3512 0.5552 1.4080 0.8714 0.5552 0.5552 0.8236 0.8101 0.5552 0.5552 0.8589 0.7115 0.5552 1.0405 0.5552 0.5552 0.5552 0.9800 1.8725 xanthurenate Xanthurenic acid 0.9285 0.3977 2.2040 0.8823 0.7921 0.9994 1.0868 0.4877 1.2226 0.6431 0.5428 0.2558 0.6830 0.1489 0.3668 0.7137 0.2825 2.1015 0.2704 0.6121 1.0546 0.9209 0.8581 0.9151 0.8779 1.7175 1.1524 1.3628 0.6680 1.7389 1.4758 0.2970 0.9557 0.9855 0.6636 1.5318 1.5484 1.3224 1.6820 0.9809 0.8943 0.5618 0.2350 0.6256 0.9969 0.7708 1.4236 1.6475 1.8871 0.4717 0.5952 1.0006 0.7582 1.2186 1.0542 2.1235 0.6996 0.8342 1.3970 1.5629 0.1489 1.7596 1.4324 1.3763 1.0734 1.6182 6.2762 1.1318 1.4656 1.6910 1.4359 2.1745 1.3375 1.8467 2.5970 ximenoylcarnitine (C26:1)* CAR 26:1 0.6496 0.8556 0.6318 0.7736 0.5868 0.7837 0.8856 1.8094 1.0784 0.8542 0.7885 0.9685 0.8920 1.3364 1.1813 0.8956 0.7901 1.1814 0.8377 0.9996 1.4187 1.1241 0.8183 0.6561 0.8215 0.4488 0.5339 0.8157 0.6677 0.9694 0.9926 1.0051 1.3223 0.9684 1.6586 1.0818 1.2461 0.9401 0.8790 1.1354 0.7904 0.8485 1.0466 0.8691 0.7267 2.7548 1.0432 1.3080 1.8054 1.0023 1.8860 0.8699 1.3062 1.0837 1.3111 2.2006 1.3187 1.3365 0.9866 1.7426 0.7692 1.1155 1.1467 1.7476 1.5450 0.8331 1.2190 1.2688 2.0807 0.8577 1 1.6238 1.7413 0.9561 1.1083