Metabolite_name RefMet_name DUKE-17572 DUKE-17573 DUKE-17575 DUKE-17576 DUKE-17579 DUKE-17581 DUKE-17582 DUKE-17584 DUKE-17587 DUKE-17588 DUKE-17591 DUKE-17593 DUKE-17595 DUKE-17597 DUKE-17599 DUKE-17601 DUKE-17603 DUKE-17605 DUKE-17570 DUKE-17571 DUKE-17574 DUKE-17577 DUKE-17578 DUKE-17580 DUKE-17583 DUKE-17585 DUKE-17586 DUKE-17589 DUKE-17590 DUKE-17592 DUKE-17594 DUKE-17596 DUKE-17598 DUKE-17600 DUKE-17602 DUKE-17604 Factors - Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grain Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grass Sample source:Bovine_Meat | Factor:Grass 1-methyl-4-imidazoleacetate Methylimidazoleacetic acid 1.0029 0.4871 0.4358 0.3992 0.5541 0.5448 0.6674 0.2784 0.4056 0.3673 0.6973 0.3505 0.4931 0.3726 0.6683 0.4309 0.3243 0.2907 1.8322 0.9971 1.4593 1.7584 1.8649 2.1124 1.8975 3.0421 1.2858 1.7092 1.8162 1.2262 1.6805 1.9225 1.1953 1.3339 1.9990 1.9714 1-methyl-5-imidazoleacetate 1-Methyl-5-imidazoleacetic acid 2.8937 0.9395 1.4105 0.4877 0.8255 0.6032 1.9139 0.6361 2.0319 0.8028 1.4503 1.0660 0.5582 0.6531 1.0112 1.0422 0.7031 0.6216 3.6327 1.6904 0.7305 0.5887 0.4436 1.9963 0.9888 0.7357 1.6669 0.9583 0.9831 1.1678 0.7581 1.1777 1.0850 5.3050 1.1873 1.1509 1-methyl-5-imidazolelactate 1.3946 1.5487 1.2075 0.9965 1.1172 0.9788 0.9869 1.0785 1.6551 0.9490 1.1213 1.5745 1.1111 1.4166 1.3507 1.2257 0.8702 0.7389 1.0565 0.9510 0.8224 1.0035 0.7783 1.0281 0.8523 0.9174 0.8961 0.7556 0.5586 0.8715 0.9469 1.1168 0.9587 1.4102 1.0348 0.9625 1-methylguanidine Methylguanidine 0.9703 0.6044 0.7983 0.9256 0.6661 0.8433 0.7712 0.7213 0.8724 0.7083 0.9429 0.9007 0.6426 0.6428 0.6442 0.9416 0.9385 0.7936 1.2825 1.3908 1.3796 1.4052 1.2622 1.1867 1.2209 1.2776 1.2714 1.0753 1.2989 1.2249 1.1538 1.3431 1.4897 1.4108 1.0297 1.2182 1-methylhistamine 1-Methylhistamine 0.9364 0.3664 1.0550 0.5989 0.5733 1.1363 0.7510 0.3309 0.9619 0.6787 0.7620 0.4903 0.9058 0.3626 0.5435 0.5954 0.6150 0.4384 1.3417 0.6443 1.4239 1.2466 2.0975 1.4748 1.3829 2.6289 1.1102 1.2169 1.4336 0.7235 1.2773 1.4458 1.0381 1.3108 1.2303 1.8907 1-methylhistidine 1-Methylhistidine 0.6437 1.3047 0.5923 1.5979 2.3292 0.6901 1.2160 0.7843 0.5594 0.9003 0.8537 0.8573 1.5212 0.8160 1.2737 0.7529 0.5672 0.7720 1.2205 0.5576 0.7357 1.1566 1.1527 0.7258 0.7798 1.7328 1.0997 0.7114 1.3637 1.4830 1.3139 1.5373 1.3415 0.6975 1.4058 1.3170 2_8-quinolinediol Quinoline-2,8-diol 1.0079 1.1414 1.0083 2.0587 2.1770 1.0008 0.3814 0.5933 0.5297 0.5439 0.5350 1.4195 1.5447 0.5332 0.9992 0.6461 0.4968 2.2652 0.3814 0.3814 0.3814 0.3814 0.3814 0.3814 0.3814 0.3814 0.3814 0.3814 0.3814 0.3814 0.3814 0.3814 0.3814 0.3814 0.3814 0.3814 2-aminoheptanoate 2-Aminoheptanoic acid 1.2729 3.2028 0.9310 0.3857 1.2579 1.3528 0.3163 0.4452 1.0268 0.8226 1.5083 3.2699 0.5244 0.4301 1.2800 0.9645 1.8092 0.3163 0.8463 0.6652 1.0055 1.1548 0.7361 1.1798 0.7139 0.3163 1.1674 0.3163 1 0.5472 1.0913 0.4435 0.5131 1.4541 1.0615 0.8847 2^-deoxycytidine 5^-monophosphate dCMP 0.3645 0.3645 0.9243 0.3645 0.3645 0.3645 0.6361 0.3645 0.3645 0.5854 0.3645 0.9240 0.3645 0.3645 0.3645 0.4636 0.4556 0.3645 1.2628 0.8968 1.3678 1.8029 2.2796 2.0720 0.8438 1.6017 1.1050 0.4660 1.0757 0.3742 0.6496 1.3348 1.4294 1.8650 0.3645 1.7826 2^-deoxyguanosine 5^-monophosphate (dGMP) dGMP 1.2457 0.4984 1.1639 0.8409 1.1714 0.9503 0.6606 1.4265 1.3647 1.0956 1.5134 1.0352 0.8836 0.4984 0.9607 1.4511 1.8730 1.2737 0.8885 1.5335 0.4984 0.7337 1.3269 0.8555 1 0.7090 1.0101 0.5382 0.9606 0.5973 0.9196 0.4984 1.2709 0.8048 0.9620 1.1552 2-methylbutyrylcarnitine (C5) CAR 4:0;2Me 0.9938 0.8146 0.7986 0.5147 0.9603 0.8596 0.7130 0.6490 0.9088 0.5959 1.5969 0.9180 0.5729 0.9239 0.7700 0.9457 0.8450 0.7626 0.8928 1.1922 1.7017 1.4085 1.0062 1.0726 1.5568 2.0114 1.3932 1.1557 1.4086 1.3062 1.4571 1.4320 1.5357 1.8460 1.2763 1.5393 2-methylmalonylcarnitine (C4-DC) CAR DC3:0;2Me 1.4472 1.1544 0.9279 1.0049 1.0488 1.1620 0.7157 0.6649 1.1187 0.8701 1.0272 0.9292 0.7990 0.8245 1.1852 0.8480 0.7282 0.9935 1.0333 0.9547 1.2659 1.1380 0.9057 0.9718 0.7292 1.2240 0.9951 0.7190 1.1032 1.5151 1.0358 1.2507 0.9386 0.8579 1.1424 1.3597 2^-O-methylcytidine 2'-O-Methylcytidine 0.8962 0.6671 1.1127 1.0089 1.1932 1.7827 0.6671 0.9911 0.6671 0.8849 1.0785 0.6671 1.3861 0.7751 0.8655 0.6671 0.6671 0.6671 0.6882 0.6671 1.1144 1.1644 1.1433 0.6671 0.7424 1.0216 0.7402 1.3544 1.8380 1.2882 0.7282 0.8486 0.7862 1.8150 0.8947 0.8766 2-oxoarginine* 2-Oxoarginine 1.0214 1.5386 0.7765 0.5081 0.2793 0.5860 0.3683 0.4561 0.6070 0.5303 1.2897 0.8167 0.4733 0.8638 0.9650 0.8943 0.8629 0.5210 2.1076 1.0464 1.2934 1.0212 0.9816 3.7331 3.6985 1.7932 2.1286 1.0658 1.0163 0.9468 1.1254 1.6040 0.9837 1.1027 1.4103 1.5032 3-amino-2-piperidone 3-Amino-2-piperidone 0.5603 0.5916 0.5189 0.5991 1.3202 0.5542 0.3992 0.5936 0.4121 0.4003 0.5642 0.3965 0.7480 0.6767 0.7609 1.0745 0.6319 0.4304 1.2072 0.9255 1.5306 1.1845 1.3976 1.2743 1.4325 1.5924 1.3284 0.7939 1.4330 1.2699 1.4436 1.3867 1.1003 1.3173 1.2177 1.8682 3-aminoisobutyrate 3-Aminoisobutanoic acid 0.8395 0.9949 0.9800 1.3930 0.3600 0.7992 0.5606 0.3999 0.6330 0.7399 1.3714 1 0.4537 0.6975 0.6989 0.3600 0.5133 0.3726 1.3659 1.0726 1.3909 1.2624 1.0300 1.0803 1.0083 0.9122 1.2911 0.8440 1.5136 1.1493 1.8500 2.0145 1.2257 1.1575 1.5225 0.7846 3-formylindole 1H-Indole-3-carboxaldehyde 2.1926 1.9444 1.7356 1.4502 1.0035 1.0144 0.4839 1.1682 1.5387 1.1099 2.6314 1.3781 0.9107 1.3607 2.5960 1.9076 1.4279 0.8340 0.8659 0.9339 0.9566 1.3216 1.0072 1.2931 0.9965 0.9373 0.5963 0.5301 0.5598 0.7183 0.7090 0.8129 0.9404 0.7524 0.4593 0.7877 3-hydroxybutyroylglycine** 0.8333 0.7842 0.6310 0.8269 1.2765 1.0373 0.4988 0.8224 0.7741 0.9080 1.0334 1.2175 1.1230 0.9164 0.8511 0.8928 0.8126 0.8239 1.2243 1.0094 1.1295 1.1356 0.9064 0.9514 1.1754 1.3181 1.1172 0.8297 1.2633 1.0752 0.9906 1.2699 1.2348 1.4389 0.9065 1.1414 3-hydroxyhexanoylcarnitine (1) CAR 6:0;3OH 0.9481 0.2728 0.9288 0.8639 2.0492 2.0584 0.9910 1.5035 1.0090 0.7529 1.5449 0.4213 1.2379 1.5766 2.0925 1.8112 0.8782 0.6912 0.6029 1.4230 1.0825 0.8207 0.7918 0.4142 0.9892 0.7509 1.0249 0.7638 1.0541 1.6293 1.8439 1.0469 0.8065 1.1399 0.4808 1.1036 3-hydroxyhexanoylcarnitine (2) CAR 6:0;3OH 0.6234 0.1731 0.7777 0.9186 1.8258 1.8256 0.7144 1.0769 0.6485 0.6774 1.1847 0.3940 1.1258 1.2136 1.5643 1.4191 0.6681 0.6917 0.5281 1.0674 1.0251 0.8632 0.7747 0.3841 0.8136 1.0096 1.1006 0.6548 1.1317 1.7559 1.9504 1.0555 1.0207 1.1220 0.4513 0.9904 3-hydroxyoctanoylcarnitine (1) CAR 8:0;3OH 2.2464 2.3273 0.7574 0.8771 4.7032 2.9534 0.6556 2.0046 0.8475 0.4799 0.9169 0.5325 2.1080 2.7183 1.6488 1.4383 0.9953 0.4799 0.9634 1.5704 1.6630 0.6503 0.8996 0.7563 0.9341 0.8975 1.2245 0.4799 1.3590 3.0928 4.5145 0.8757 1.0047 2.2566 0.7031 0.9798 3-hydroxyoctanoylcarnitine (2) CAR 8:0;3OH 0.7973 0.5731 0.8685 1.2023 2.1780 3.5450 1.6637 1.4592 0.9027 0.7508 0.9528 0.6742 1.9412 2.0142 1.9734 1.6386 1.0539 0.9532 0.6280 1.0412 1.0899 0.8350 1.1372 0.7242 0.9260 0.9363 0.9327 0.7927 1.1460 1.8145 2.5152 1.1370 0.9588 1.0868 0.5626 0.9468 3-methoxytyrosine 3-Methoxytyrosine 0.8626 1.0025 3.0671 1.0713 1.2909 1.0375 1.5652 0.5929 3.0641 2.8602 1 1.0079 1.1259 0.8346 1.0252 0.8040 1.5914 1.8142 0.9262 0.4684 0.7514 0.8725 0.2822 0.6268 0.5302 1.8751 0.8032 1.4930 1.3396 0.7830 0.7736 0.2822 1.2913 0.5158 0.5793 0.6793 3-ureidopropionate Ureidopropionic acid 1.2778 0.6751 1.3133 1.6558 0.6235 2.4017 1.5148 0.6332 0.0739 0.8769 0.1953 0.6834 1.9599 1.4826 0.9925 0.7921 1.0413 1.1986 0.9819 0.9748 1.0336 1.5018 0.7684 0.7378 1.4151 1.0160 0.7445 0.4959 1.0075 0.6674 0.6319 1.0471 1.1023 1.0864 1.1438 0.8664 4-acetamidobutanoate 4-Acetamidobutanoic acid 0.9033 0.9547 0.9349 0.4209 0.9971 0.7526 0.8794 0.7517 0.9062 0.4680 1.1747 0.2104 0.2104 0.4986 1.0598 0.7021 1.1700 0.2104 1.2275 0.8655 1.1921 1.7085 1.0029 1.3142 1.0506 1.5348 1.4205 0.8413 1.3206 1.4318 0.9939 1.5561 2.3204 1.3648 1.8463 0.9921 4-guanidinobutanoate 4-Guanidinobutanoic acid 1.0042 1.2309 1.2129 0.5717 0.9502 0.9591 0.5969 0.8802 0.8325 0.6813 0.4056 0.7063 0.9103 1.0336 1.2002 1.1893 0.7534 0.6529 1.1227 1.0886 0.5724 0.7360 0.9154 1.2860 1.2635 1.1195 1.2156 0.6075 1.1858 1.0835 0.9986 1.2145 1.0014 0.8833 1.1873 1.1343 4-hydroxybutyrate (GHB) 4-Hydroxybutyric acid 1.0294 0.9574 0.8973 0.8717 1.4198 1.0949 0.7807 0.4887 0.7971 0.8278 0.6653 0.7797 0.8789 0.9491 0.8065 0.8022 1.5129 0.8023 1.1235 0.8608 1.8397 1.2645 1.2125 1.7461 0.9706 1.6084 1.4109 0.7640 1.8581 1.4411 1.8873 2.4424 1.4632 2.4433 0.8667 1.2377 4-hydroxyglutamate Erythro-4-hydroxy-glutamic acid 1.0548 1.5383 0.7624 0.8186 0.5565 1.1051 0.6802 0.4675 1.0535 0.6510 0.8217 0.9287 0.7533 0.5622 0.3888 0.6665 0.8664 0.7306 1.5993 1.1089 1.1339 1.0570 0.9888 1.3767 1.5545 1.0112 1.5468 0.7941 1.1166 0.6644 1.0329 1.4092 0.9556 1.3429 1.2439 1.1596 4-hydroxyphenylacetoylcarnitine 0.8227 2.0967 0.6981 1.1096 1.8151 1.8475 0.3014 1.0207 0.3764 0.5428 1.1600 1.8409 1.1066 1.2707 1.6203 1.2454 1.0014 0.9986 0.7152 1.1084 1.0562 1.2154 0.5627 0.9208 0.7549 0.8530 1.0115 0.5151 0.7566 0.8911 0.8841 0.9482 1.2730 1.3529 0.8101 0.8554 5_6-dihydrothymine Dihydrothymine 1.8919 1.2488 0.3478 0.3478 1.6592 0.4994 0.3478 0.3478 0.5757 0.3478 1.5585 0.3478 0.9429 0.7934 0.6200 0.9062 1.0719 0.8300 0.9025 0.5341 0.9333 1.2491 1.2930 0.9515 1.6541 1.4342 0.9886 1.7422 1.0114 1.3728 1.2784 0.4715 1.6781 0.7596 0.3478 1.4197 5-aminovalerate 5-Aminopentanoic acid 1.7326 1.5454 1.0502 0.5498 1.9311 1.1379 0.6839 1.8296 0.4533 0.9263 0.8673 1.4401 0.9430 1.5050 1.4704 1.7950 0.8749 1.0035 0.9504 0.8152 1.5775 0.9167 0.6756 1.2403 0.4270 0.6421 1.0005 0.7954 1.5721 1.1816 1.0547 0.9995 0.8962 0.6265 0.9149 1.6657 5-(galactosylhydroxy)-L-lysine 5-(Galactosylhydroxy)-lysine 1.0222 1.1974 1.0377 1.2036 0.8695 1.0091 0.5802 0.7747 1.0950 0.8854 1.1032 1.2652 0.8740 0.7780 1.0104 1.0436 1.4478 0.9909 0.9197 0.9171 0.9620 1.2829 0.9318 1.0186 0.8944 1.3372 1.0659 0.8465 1.4338 0.8799 0.9823 1.0462 0.9887 0.7029 1.1509 0.9762 5-hydroxylysine 5-Hydroxylysine 0.8150 1.0112 0.8232 0.9325 0.7797 0.8539 0.4571 0.6750 1.0773 0.6785 0.7713 1.2776 0.6972 0.7106 0.9740 1.1919 1.0672 0.3924 1.1805 0.8217 1.1589 1.0433 1.4195 1.6891 1.1357 1.1153 1.0004 1.0243 1.3330 0.9372 1.1486 0.8323 0.7396 0.9996 1.2008 1.0750 5-methylthioadenosine (MTA) 5'-Methylthioadenosine 0.3524 0.2067 0.8281 1.1083 2.2778 1.3538 0.2067 1.5848 1.2290 0.8083 0.7392 0.2789 1.9929 1.6153 2.7592 1.8080 0.3369 0.9224 0.3114 1.5780 0.9073 0.3358 0.2345 0.5515 0.7984 1.4130 1.4841 1.0827 1.7461 1.9424 0.2067 1.0776 0.3234 0.3961 1.1395 0.8987 5-methylthioribose** 5-Methylthioribose 1.3027 0.6615 0.5240 0.6220 2.0173 1.2326 0.5587 0.8890 0.8305 0.3135 0.3135 0.7630 0.6364 1.2315 1.2891 0.9730 0.6933 0.3135 1.1282 1.3768 0.9101 1.5052 0.7003 1.1091 0.6752 1.5343 1.5073 0.9457 0.3135 1.6443 1.5136 1 1.4359 1.2568 1.1119 0.8262 7-methylguanine 7-Methylguanine 1.1764 0.4088 0.8390 0.8786 0.7999 1.2206 0.8180 0.7622 0.8072 0.4970 0.8711 0.7453 0.9447 0.7801 0.8513 1.1473 0.8881 0.6826 1.1306 1.1708 1.1145 1.0510 1.0735 1.2752 1.0392 1.1518 1.1330 0.7176 0.9756 1.4009 1.2240 1.0244 1.4477 1.4085 0.8436 1.1485 acetylcarnitine (C2) CAR 2:0 1.0413 1.0480 0.8230 0.8908 0.9935 0.9509 0.7623 0.9276 0.7490 0.7418 1.1984 1.0513 0.8156 0.9558 0.9452 1.0461 0.9890 0.9360 1.0587 1.1093 1.0758 1.0236 0.8724 0.8495 1.0021 0.9979 1.1050 0.8308 1.0336 1.1128 1.1130 1.0063 1.0907 1.0566 0.9498 1.0313 adenine Adenine 0.3905 0.4922 0.8099 0.7604 1.1205 1.1912 0.9680 0.5305 0.4986 0.6801 1.3873 0.9771 1.1956 0.7131 0.7401 0.9895 1.2665 0.7177 1.4026 0.7023 1.0852 1.3033 2.9065 1.7749 2.5394 0.8833 0.8566 0.7139 1.0839 1.4211 1.5627 1.0754 2.3672 1.3723 0.4450 1.0105 adenosine Adenosine 0.5293 0.4693 0.9855 0.7678 0.7158 1.2662 1.0511 0.4351 0.4111 0.3878 1.1652 1.4234 0.9134 0.5949 0.8634 0.9810 1.4215 0.8025 1.6901 0.7713 1.0826 1.0685 3.1220 1.2127 2.0193 1.2923 1.0854 0.7074 0.9256 0.9034 1.2583 1.0145 1.5802 1.2840 0.9171 1.2629 adenosine 5^-diphosphate (ADP) ADP 1.2849 1.3414 0.9964 0.9127 1.6617 1.0956 0.1510 1.2638 1.3214 1.0036 1.5597 0.8112 0.6983 0.5889 1.1397 1.2347 1.4752 0.9897 0.9531 0.7655 0.9843 0.5584 0.8554 0.8788 1.0039 0.7120 1.1745 0.8950 0.9457 0.5252 1.0543 1.3128 0.8983 1.1504 1.0143 1.3103 adenosine 5^-diphosphoribose (ADP-ribose) ADP-ribose 0.9514 0.6501 0.6379 0.5762 1.2712 1.5313 0.6272 1.4652 0.8169 0.7664 0.9716 0.4414 0.9930 1.3486 1.0070 1.3109 0.6618 0.5970 0.7894 1.2957 1.1930 0.9879 0.3616 0.5158 1.4287 1.0241 1.6363 1.0703 1.5391 1.4339 1.6508 1.1920 0.7401 0.4878 1.6482 1.1662 adipoylcarnitine (C6-DC) CAR DC5:0 2.0289 1.1669 0.9658 0.8043 0.6846 0.4412 0.7923 0.2946 0.8413 0.4136 1.6435 1.2679 0.3355 0.5109 0.6210 0.4876 1.0334 0.9840 1.1882 1.7791 1.4338 1.1769 0.9293 1.0160 1.0601 1.2125 1.5829 0.9026 1.2443 0.9299 0.7725 1.4871 1.6094 1.4729 0.8187 1.1408 AICA ribonucleotide AICAR 0.6861 0.9974 0.6247 0.7176 1.7852 2.6555 0.2793 1.0825 0.9759 0.8537 1.2690 1.1867 1.0670 1.7152 2.0321 1.8919 0.9697 0.9932 0.3695 1.2815 0.4906 0.5082 1.1459 1.0877 0.8091 1.0011 0.7900 1.0413 1.1803 1.5810 1.7234 0.7548 1.4035 0.7285 0.4808 0.9989 alanine Alanine 1.0207 1.1363 0.8566 0.8792 0.7321 0.9449 0.5874 0.6742 0.8948 0.7477 0.9953 0.9673 0.8645 0.9584 0.8117 0.8327 0.9641 0.8541 1.1691 1.0047 1.2302 1.1187 1.0966 1.1380 1.1688 1.1749 1.2767 0.9315 1.2344 1.0442 1.2155 1.2288 1.1415 1.2256 1.1119 0.9400 alanylleucine Ala-Leu 1.8373 2.1611 1.1166 0.7131 0.8119 0.5107 0.3978 0.7839 1.6636 0.9788 1.5183 1.8390 0.4443 1.0120 1.6527 1.0212 1.2453 0.9799 0.9880 1.5646 0.8942 1.0268 0.9101 1.1765 0.9134 0.8991 0.6807 0.7648 1.2255 1.0610 0.8341 1.3028 0.9742 1.0866 0.9393 1.1024 anserine Anserine 1.2036 1.0466 1.3080 1.0444 1.1427 1.0116 0.9821 0.9884 1.5272 1.2729 1.2142 1.0186 0.8552 1.0627 1.2520 1.0413 1.1711 1.0166 0.9207 1.0757 0.9137 1.0183 0.7854 0.8480 0.7617 0.9289 0.8413 0.8241 0.8790 0.9330 1.0195 0.9526 0.9466 0.9335 0.9212 0.8546 argininate* Argininic acid 0.8802 0.5771 0.4716 0.5773 0.4939 0.5578 0.4417 0.7225 0.8042 0.4236 1.2155 0.7585 0.5566 0.8862 0.8548 0.8504 0.7543 0.7903 1.4802 1.2294 1.1319 1.1710 1.1090 2.8023 1.8035 1.5324 1.4787 1.2073 0.8910 1.5070 1.4678 2.1896 1.2234 1.4420 1.1254 1.3742 arginine Arginine 1.0366 1.2816 1.0937 0.8915 0.6577 0.9614 0.8273 0.8881 1.1485 0.9292 1.0892 1.1704 0.8723 1.0552 0.8602 1.0749 1.1209 0.8021 1.0350 0.9484 1.0806 0.9826 0.8536 0.9593 1.0536 1.0174 1.2074 0.9033 1.1594 0.9263 0.6227 0.9755 0.9815 1.0803 1.1067 1.0287 argininosuccinate Argininosuccinic acid 0.8148 3.0902 0.6369 0.7953 0.5296 0.7800 1.0104 0.6430 0.4650 0.5483 0.5871 0.6709 0.8016 0.9072 0.3054 0.9226 0.6660 0.3955 2.5151 0.8434 3.2997 1.8521 1.5076 1.2577 2.0842 2.1128 3.6416 1.1837 1.6617 0.9896 2.0616 1.5744 1.5582 1.5438 3.1519 2.3025 asparagine Asparagine 0.9485 1.4323 1.0958 0.9542 0.8780 0.8891 0.5398 0.8170 0.9638 0.9273 1.2063 1.1644 0.9832 0.9449 0.9653 1.0029 1.1099 0.9115 1.1374 0.7415 1.3468 1.0341 0.9227 0.8950 0.8937 1.1241 1.2729 0.8919 1.2744 0.9971 1.1036 1.1677 1.1100 1.1477 1.1550 1.1570 aspartate Aspartic acid 0.4068 1.2227 0.7869 0.3316 0.3855 0.6328 0.5214 0.2642 0.7189 0.6399 1.0036 1.0923 0.5094 0.3240 0.3551 0.5009 0.9964 0.5738 1.9204 0.4876 1.2901 1.4747 1.5654 1.6263 1.4510 1.5626 1.9062 0.9019 1.3587 1.3017 1.5181 1.2385 2.0677 0.9847 2.0165 1.3091 benzoylcarnitine* Benzoylcarnitine 0.2475 0.5233 0.1342 0.2165 0.3857 0.4913 0.0740 0.2267 0.1362 0.0680 0.3830 0.6148 0.3823 0.3155 0.2431 0.4771 0.2202 0.1870 2.8610 2.1734 3.0345 2.8759 2.4139 3.1398 3.7340 3.6010 2.3941 1.3852 2.4005 3.2057 1.8261 3.0573 3.2670 2.9689 2.6461 2.7116 beta-alanine beta-Alanine 1.5775 1.1828 0.8615 1.3985 1.0033 0.8872 0.6205 0.8457 1.0915 0.9005 1.4972 0.9821 0.9025 0.9108 0.9854 1.4203 0.9703 0.6961 0.7083 0.9967 0.8640 0.7297 1.0536 0.8164 1.2405 1.9436 1.1904 0.9269 1.1833 0.9182 1.1016 1.2232 1.5563 1.1898 1.2788 1.1781 beta-hydroxyisovaleroylcarnitine CAR 4:0;OH,Me 0.7398 0.7629 0.4480 0.5531 1.0790 0.8797 0.2984 0.4960 0.3157 0.3946 1.0699 0.7518 0.6042 0.4158 1.1427 0.6879 0.5925 0.8961 0.9688 1.1927 1.3971 1.6207 1.1702 1.0721 1.1367 1.1448 0.9801 0.8887 1.3023 2.0685 1.9384 1.1170 1.1131 1.2747 1.0199 1.2712 betaine Betaine 0.8389 1.2870 0.9068 0.9418 1.3160 1.2066 0.6963 1.1439 0.7562 0.8106 1.5371 1.2430 0.9129 1.2029 1.2737 1.2911 1.2021 0.6808 1.1554 1.1980 0.9717 1.3905 0.9718 0.9285 1.4000 0.8578 0.9875 0.7330 0.9738 0.9043 0.9403 1.5233 1.0900 1.1377 0.9516 1.0125 butenoylcarnitine (C4:1) CAR 4:1 6.8291 5.4743 1.2971 1.2899 2.1019 1.5410 0.4129 0.9482 1.4154 0.7713 1.7689 1.2121 1.2753 1 1.7356 1.1793 1.2970 0.7393 0.1591 0.1591 0.2847 0.4406 0.1591 0.1833 0.6656 0.6536 1.0201 0.1591 0.1591 0.8022 0.1591 0.1591 0.1591 0.3378 0.5504 0.3250 butyrylcarnitine (C4) CAR 4:0 1.1099 0.8432 0.9067 0.8711 1.0765 0.9730 0.7782 0.9985 0.8678 0.8531 1.3951 0.9487 0.7874 0.9917 1.1229 1.1421 0.9169 0.9578 1.0194 1.1405 1.0758 1.0015 0.8513 0.7526 1.0590 0.9836 1.1501 0.8255 1.0238 1.1280 1.1731 1.0258 1.1164 1.2091 0.9145 1.0543 cadaverine Cadaverine 0.2777 0.2777 0.2777 0.2777 0.2777 0.2777 0.2777 0.2777 0.2777 0.2777 0.2777 0.2777 0.2777 0.2777 0.2777 0.2777 0.2777 0.2777 1.9051 2.1241 0.5560 0.2777 39.8752 0.3966 0.7741 0.2777 1 0.2777 0.2777 0.2777 2.3329 7.8014 0.7826 1.3699 0.2777 0.7537 carboxyethyl-GABA N-Carboxyethyl-gamma-aminobutyric acid 1.1085 0.3253 0.8362 0.5003 0.3253 0.3253 0.3253 0.8981 0.3253 0.3253 0.3253 0.3253 0.3253 0.3253 0.3253 0.3253 0.8073 0.3253 8.5064 0.9732 1.0961 1.1745 0.7274 1.4307 2.0166 1.0268 0.9452 1.3776 0.3253 0.6627 1.3941 0.6214 0.8671 0.3253 1.2027 1.1344 carboxymethylarginine 1.2927 0.5807 0.6674 0.6537 2.0547 1.4223 0.6437 0.6351 0.9057 0.5205 1.2489 0.8314 0.8992 0.5853 1.9031 0.8972 0.8401 1 1.1941 0.9442 1.2449 1.1543 0.7251 1.1313 1.3430 1.2860 1.1586 0.3796 1.0199 1.0364 0.3796 1.0680 1.0950 1.0258 0.9315 0.9986 carnitine Carnitine 0.9606 1.1175 0.7604 0.8173 0.8821 0.9443 0.8360 0.8204 0.7542 0.7330 1.0422 1.0408 0.8368 0.8807 0.9031 0.8853 0.8424 0.9234 1.0308 1.0111 1.1625 1.1965 0.9809 1.0773 1.0451 1.0969 1.1243 0.9881 1.1367 1.0459 1.0931 1.1081 1.1316 0.9889 1.1043 1.1214 carnosine Carnosine 1.0982 1.1790 1.0358 1.0506 0.9680 1.0998 0.6823 0.9457 0.9996 1.0004 0.9950 1.1266 0.8922 0.9886 0.9454 1.0008 1.0300 0.9543 1.0376 1.0765 0.9370 0.9611 0.9932 1.0068 1.0300 1.0103 1.0115 0.8957 1.0833 1.0542 0.9373 1.0313 0.9748 0.9411 0.9892 0.9720 choline Choline 0.6587 0.6474 0.9879 1.1474 1.0334 0.8058 0.6711 0.7462 1.0707 0.9282 0.8524 0.7986 1.0125 0.6725 1.1089 0.8626 0.8326 0.7277 1.1697 0.9479 1.0090 0.9565 1.2000 1.1142 1.0148 1.0716 1.0591 0.9739 1.1482 1.0693 1.3428 1.1658 0.9870 0.9910 1.0142 1.0655 choline phosphate Choline phosphate 0.9118 1.2504 0.9483 0.9821 1.1489 0.7298 1.0603 1.0889 1.1070 0.8002 1.3137 1.2735 1.0865 0.7403 0.8874 1.2186 1.0137 1.0011 0.9287 0.6685 0.8161 1.3123 1.1390 1.2687 0.8803 1.2803 0.7264 0.9989 0.8404 0.7774 0.8005 1.0022 1.1378 0.9487 1.1296 0.9123 citrulline Citrulline 0.5728 0.6181 0.5217 0.8316 0.9168 0.9212 0.8405 0.9213 0.6061 0.4651 0.6233 0.6985 0.7312 0.3832 1.0676 1.1883 0.9470 0.7881 1.3644 2.3373 2.9262 1.0495 3.2108 2.8906 0.9027 1.2682 2.0033 1.9068 1.9071 2.1055 6.6472 3.6077 1.0885 1.0850 0.9505 2.4823 creatine Creatine 1.0794 1.0013 1.0585 0.9515 1.0254 0.9842 0.7742 0.9446 1.0573 0.9752 1.0040 0.9989 0.8593 0.9675 1.0765 1.0680 1.0178 0.9420 0.9863 1.0148 0.9824 0.9946 0.9449 1.0146 0.9928 1.0747 1.0111 0.9105 1.1197 1.0884 1.0291 0.9986 0.9768 1.0047 1.0011 0.9735 creatinine Creatinine 1.0200 1.0487 1.0193 0.9480 1.0554 0.9317 0.6805 0.8941 1.0341 0.9195 1.1403 1.0846 0.7860 0.8929 1.1194 1.0475 0.9145 1.0608 0.8874 1.1472 0.8627 1.0109 0.9170 1.0085 0.9812 1.0781 0.9966 0.8396 0.9747 1.1583 1.0529 1.0291 0.9871 1.0028 0.9972 0.9652 cysteine Cysteine 0.9148 1.5373 1.0878 0.8197 0.9449 1.3395 0.6724 0.8020 1.1452 0.9188 1.0989 1.3661 1.0802 1.0108 0.9394 1.0584 1.2656 0.9431 0.9149 0.9321 1.2196 0.8829 0.9957 0.9900 1.1421 0.9272 1.0043 0.8782 1.0075 0.8392 1.0689 1.1286 0.7840 1.0147 0.8344 1.1757 cysteine-glutathione disulfide S-Glutathionyl-cysteine 1.1214 1.4282 0.8363 0.4654 0.8108 0.6674 0.6900 0.5457 1.2516 0.8969 1.5678 1.5855 0.5751 0.6672 0.8041 0.9187 0.9628 0.8442 2.0165 0.9002 1.1794 0.9780 1.1173 0.6081 1.1227 1.3144 1.0528 0.9131 1.0220 2.4953 1.5348 1.5918 1.2715 3.4543 0.8507 1.4453 cysteine sulfinic acid 3-Sulfino-alanine 1.1575 1.5943 1.0120 0.8954 1.0719 1.0763 0.9835 0.9197 1.2134 1.4268 1.7694 0.9979 0.7666 1.2980 0.8697 0.7799 0.8490 1.1169 1.1339 0.5609 1.1438 1.0100 0.8275 0.4527 0.8371 1.0021 0.9621 0.7556 0.8595 0.8134 1.1569 0.9605 1.0307 1.5504 0.7002 1.2437 cysteinylglycine Cys-Gly 0.6244 1.1507 0.7054 0.6642 0.9508 1.0746 0.5704 0.5632 0.7486 0.6068 0.6449 1.0366 0.7794 0.9419 0.7668 0.6793 1.0767 0.7307 1.1314 0.9813 1.1273 1.0704 1.3605 1.7325 1.3635 1.0813 1.1787 0.9643 1.1014 0.9948 1.1443 1.0898 0.9486 1.0749 1.0052 1.0984 cytidine Cytidine 0.8270 0.9180 1.1741 1.1451 1.6721 1.4172 1.4383 0.9231 0.8133 1.0034 1.0079 0.9966 1.5035 1.0223 0.8478 1.0782 0.8332 0.8353 1.3700 0.6302 0.8905 0.8471 1.2380 1.0165 0.7966 1.0867 1.0085 0.6812 0.8939 1.0179 0.9473 0.9353 1.2252 1.4284 0.7560 0.9777 cytidine 5^-diphosphocholine CDP-choline 1.3209 1.3411 1.2813 1.1293 1.0730 1.1056 0.4271 1.2647 1.2798 1.2774 1.1210 1.2726 0.8525 1.1651 1.3323 1.2762 1.4076 1.1281 0.4046 1.2009 0.8225 0.9417 0.2452 0.7505 0.8316 0.8993 0.8704 1.0041 0.9920 0.9030 0.8184 0.8246 0.6819 0.4879 0.9959 0.9335 deoxycarnitine 3-Dehydroxycarnitine 0.8831 0.9437 0.9843 0.7924 1.2422 1.0173 0.8171 0.9759 0.9034 0.9503 0.9524 0.8835 0.7808 1.0012 0.9988 1.0591 0.9428 0.7023 1.1496 1.0608 1.0044 1.3541 1.1866 0.9695 1.1487 1.1457 1.2148 0.8722 1.3674 1.1060 0.9814 1.2162 1.0264 1.0875 0.9790 1.0164 dihydroxyacetone phosphate (DHAP) Dihydroxyacetone phosphate 1.5830 1.5192 0.9011 0.8534 0.5967 0.2557 0.3537 0.6421 1.1999 0.7703 1.1906 1.0109 0.4998 0.5678 0.8494 0.6810 1.0684 0.9199 0.9891 1.4202 1.1634 1.1761 0.9698 1.1342 0.5815 1.3081 1.3364 1.1111 1.5048 1.0581 0.3321 1.3374 1.0699 0.9393 1.4034 0.8829 dimethylarginine (SDMA + ADMA) Dimethylarginine 0.6102 1.0892 0.7401 0.8873 0.9868 0.6430 0.6152 0.5606 0.6707 0.7758 0.5345 0.7047 1.0132 0.6226 0.6589 0.5821 0.5951 0.4416 1.3439 0.7322 1.2509 1.3248 1.7142 1.8721 1.1688 1.4587 1.3853 1.0910 1.5818 1.0471 1.2661 1.4610 1.1606 0.9548 1.3832 1.2627 dimethylglycine Dimethylglycine 0.7496 1.0229 0.8856 0.8023 0.5315 1.0846 2.0001 0.9250 1.0611 1.0291 0.6700 0.9978 1.0022 1.1506 1.7546 1.3552 1.0915 0.9974 0.7327 1.0468 0.6697 1.1318 0.6053 1.0174 0.8546 1.3652 0.3470 1.1605 1.4043 0.8882 0.9255 1.1595 0.8697 3.1891 0.6302 0.8470 dimethyl sulfone Dimethyl sulfone 0.8301 0.9135 0.7581 0.6012 0.8783 1.0803 0.5597 0.5021 1.2413 0.9419 1.0702 0.2852 0.9756 1.2006 1.0286 0.3556 1.0330 0.8847 0.7960 0.9550 1.1596 0.4353 0.6399 1.0244 1.3404 0.4805 1.4781 1.2521 1.4989 0.9120 1.3654 1.8178 1.5148 1.1163 1.1829 1.5426 ergothioneine Ergothioneine 0.4077 2.5555 0.4352 0.2873 0.6260 0.7442 0.5208 0.9492 0.4010 0.3667 1.6267 2.2077 0.3381 0.5434 0.9881 1.0422 0.4987 1.0825 2.0708 1.0872 0.2102 0.0560 1.5317 0.9360 3.1829 1.0545 0.7333 1.2020 1.1582 1.2717 1.2080 1.4430 0.5028 2.1612 1.0119 2.6052 formiminoglutamate Formiminoglutamic acid 1.6042 1.4709 1.4603 0.9396 1.0046 1.1718 0.8116 0.7003 1.6564 1.0054 1.3947 1.1414 0.4337 0.9663 1.1498 1.4639 1.6608 0.9236 1 1.2712 0.8977 0.6567 0.5036 0.4892 0.4337 1.1966 1.0462 0.6400 0.9436 0.7516 0.8532 0.7949 1.6588 0.9096 1.1995 0.6606 fructosyllysine Fructosyllysine 1.6271 1.1382 1.0471 0.7087 0.7934 0.5054 0.4575 0.5225 0.8802 0.6490 1.9108 0.9239 0.8413 0.6139 1.3918 0.9521 1.2723 0.8580 1.0639 0.8138 1.0775 0.9553 1.0644 1.0835 0.9142 2.6177 1.1029 0.8208 1.0773 0.8313 0.8455 1.2222 1.1450 1.0447 2.7533 2.4381 gamma-glutamyl-alpha-lysine gamma-Glutamyllysine 0.2958 0.6514 0.5166 0.3402 0.9668 1.1047 0.4963 0.6989 1.0091 0.2958 0.7142 0.8807 0.3948 0.8878 0.7555 0.4829 0.8222 0.3627 1.8842 1.1844 1.5045 1.4024 0.9898 2.0640 1.4715 0.7244 2.0228 1.5909 1.8113 1.3981 1.1757 1.2255 1 1.4489 1.1847 1.4127 gamma-glutamyl-epsilon-lysine Epsilon-(gamma-Glutamyl)-lysine 0.4496 0.8315 0.6139 0.9838 1 0.7562 0.9199 0.6158 0.4862 0.9103 0.9742 0.6221 1.1705 0.5737 0.9201 0.9027 0.4923 0.7152 1.6260 0.4496 1.4508 1.7562 1.8880 1.0855 1.3408 1.9818 1.8043 0.9422 1.6886 1.1256 2.1949 1.8645 1.8662 1.4362 1.5086 1.8661 gamma-glutamylglutamate gamma-Glutamylglutamic acid 0.4469 0.2604 0.4232 0.8975 0.5868 0.9944 0.2468 0.5348 0.3724 0.2468 0.3706 0.5376 0.2468 0.5902 0.3935 0.4555 0.5617 0.2468 2.2374 1.1695 2.3178 1.2058 1.7673 1.5485 2.1414 1 2.0923 0.9640 2.2082 1.4060 2.6795 1.8769 1.5129 1.9023 1.4205 1.4705 gamma-glutamylglutamine gamma-Glutamylglutamine 0.2738 0.4421 0.4856 0.7057 1.1531 1.3454 0.3305 0.4723 0.2932 0.3252 0.3025 0.6099 1.5034 0.8651 0.4482 0.6775 0.5595 0.2838 1.4891 0.6329 1.8219 1.1697 1.2577 1.4693 1.8469 1.0373 1.7482 1.1393 1.4844 1.5115 1.5203 0.9627 1.2309 1.7454 0.8712 1.3801 gamma-glutamylglycine gamma-Glutamylglycine 0.7755 0.6323 0.6141 0.8359 0.6556 0.8373 0.4225 0.5450 0.5628 0.4530 0.5633 0.6398 0.6554 0.6207 0.7374 0.5796 0.5653 0.3763 1.6530 1.3125 1.8775 1.5557 1.7079 1.4617 1.3885 1.4498 1.6629 1.6575 1.8057 1.9383 2.3963 1.4629 1.2593 1.3312 1.1627 1.5364 gamma-glutamylhistidine gamma-Glutamylhistidine 0.5506 0.9900 0.5771 1.2511 0.8908 1.0100 0.6343 0.6133 0.4969 0.9382 0.8091 0.6229 0.9477 0.7052 1.0156 0.8081 0.6828 0.7960 2.0001 1.1051 1.0700 2.2416 1.6200 0.9744 1.3647 2.2783 1.6691 0.9640 1.7491 2.2224 2.0327 1.8646 2.4048 0.9624 1.9380 1.9232 gamma-glutamylleucine gamma-Glutamylleucine 1.1182 1.0509 0.6651 0.5641 0.7215 0.7664 0.5055 0.5037 0.8926 0.5840 0.7684 0.9877 0.5585 0.7896 0.6086 0.7991 0.7647 0.5843 1.2190 0.9465 1.3663 1.0367 1.0319 1.1442 1.0987 1.0651 1.2068 0.8801 1.2625 1.2122 1.2102 1.1336 1.0730 1.3634 1.3733 1.0123 gamma-glutamylmethionine gamma-Glutamylmethionine 0.3383 0.7300 0.5497 0.6516 0.7139 1.2302 0.2800 0.3299 0.3923 0.3660 0.5867 0.8661 0.8687 0.7889 0.7115 0.8027 0.8408 0.2927 2.3094 0.9259 1.9075 1.5802 1.8310 1.7322 1.7584 1.3160 1.3354 1.0741 1.6900 1.7942 1.6405 1.5173 1.3082 2.1464 1.1804 1.3712 gamma-glutamylthreonine gamma-Glutamylthreonine 1.1457 0.6459 0.6419 0.7733 1.5435 0.7890 0.6213 0.6728 0.9913 0.5848 0.8826 0.6379 0.7231 1.2978 0.6286 0.9481 0.7910 0.7927 1.2991 1.0087 1.2915 2.1000 0.8198 0.9368 1.2157 1.6829 1.2002 0.6984 1.6267 1.1947 1.1101 1.3031 1.7644 1.4803 2.1148 1.1294 gamma-glutamylvaline gamma-Glutamylvaline 1.1812 0.2492 0.3958 0.5730 1.0613 0.7125 0.2492 0.5351 0.2492 0.2492 0.7177 0.5435 0.7134 0.7829 0.2589 0.6891 0.6847 0.4877 1.8624 1.1203 1.8364 1.8182 0.8527 0.9688 1.5379 1.0428 1 0.8487 1.7704 2.1281 1.0487 1.1075 1.3421 1.4821 1.6649 1.6035 glutamate Glutamic acid 0.8650 1.0832 0.8076 0.6388 0.7343 0.7819 0.5509 0.6197 0.9089 0.7316 0.9805 0.9767 0.6331 0.7266 0.8354 0.9056 0.9434 0.7327 1.3072 1.1254 1.3886 1.0195 1.2290 1.2885 1.2274 1.0729 1.4239 0.9796 1.3406 1.2158 1.8425 1.6118 1.1626 1.4562 1.1719 1.2290 glutamate_ gamma-methyl ester Glutamic acid, gamma-methyl ester 1.3347 0.7729 0.6281 0.9775 0.8551 0.8406 0.5909 0.4991 0.6688 0.8103 0.5033 0.7685 0.5715 1.0456 0.6008 0.5584 0.6632 0.7272 1.4500 1.1552 1.4448 1.9302 1.8832 1.3364 1.4779 2.0469 9.1028 5.3488 1.4092 1.7521 0.7745 1.9501 0.8863 1.9959 2.6432 1.0225 glutamine Glutamine 0.8310 1.0804 0.8025 0.9447 1.2734 0.8962 0.4232 0.8582 0.6797 0.7293 0.9520 0.9949 1.1384 1.0360 0.8002 0.9278 0.9038 0.8415 1.1207 0.7130 1.1354 1.0051 0.9424 1.0095 1.2343 1.1876 1.3174 0.9464 1.3840 1.0729 0.9422 1.0177 1.1253 1.1884 1.0689 1.1051 glutamine_degradant* 1.2495 0.6763 1.2054 0.6678 1.6128 0.7521 2.9561 0.9046 1.2849 1.1234 0.5426 0.6946 0.8576 0.9914 0.8055 0.9177 0.7935 0.6803 1.0237 0.8995 0.8319 1.2514 0.6980 1.0086 1.0972 1.5956 1.0143 0.7515 1.3168 1.1784 0.8365 1.1468 1.1511 1.3552 1.0775 0.8723 glutarylcarnitine (C5-DC) CAR DC5:0 0.8712 0.6605 0.6470 1.0016 1.3760 1.1264 0.9920 1.3143 0.7335 0.5032 1.2848 0.8825 0.9801 1.0420 1.0020 1.6099 0.8068 0.9467 0.9398 0.9180 2.1385 1.0513 0.7310 1.0057 0.9435 1.1202 0.9984 0.8284 1.0868 0.7650 0.7881 1.1007 1.2794 1.4556 1.0216 1.0725 glutathione_ oxidized (GSSG) Oxidized glutathione 0.6338 1.0051 0.7738 0.9404 1.2244 1.3638 0.6221 0.8865 0.8267 0.7466 0.9259 1.0504 0.9823 0.9949 0.7515 1.1441 0.9110 0.7978 0.9851 0.9702 1.1544 0.8325 0.9280 0.9623 1.4437 1.4441 1.1837 1.0749 1.2216 1.1557 1.2491 1.4592 1.0833 1.2238 1.3144 1.4466 glutathione_ reduced (GSH) Glutathione 0.8759 1.2185 1.0692 1.6620 1.3506 1.8293 0.5443 1.3805 1.0138 0.9868 0.7984 1.3742 2.1871 1.4215 1.2916 1.0514 1.4840 1.5724 0.3154 1.0247 0.7538 0.6580 0.6757 0.9609 0.8708 0.7022 0.7507 1.0805 0.7092 0.3139 0.5822 0.9005 0.4387 0.3248 1.0921 1.0132 glycerophosphoethanolamine sn-Glycero-3-phosphoethanolamine 1.0107 0.7524 0.7877 0.8466 1.1154 0.7414 0.6168 0.7098 0.7939 0.7780 1.0588 0.7594 0.7210 0.7781 0.9226 0.8574 0.6974 0.6485 1.3429 1.3940 1.5095 1.2002 1.0954 1.1573 1.1024 1.3063 1.1513 0.9893 1.1213 0.9579 1.4413 1.2641 1.3111 1.2743 0.9841 1.4175 glycerophosphoglycerol sn-Glycero-3-phosphoglycerol 0.9985 0.7916 0.6951 0.9582 1.2308 1.0942 1.0289 1.0188 0.6919 0.6690 0.9281 0.8250 1.0085 0.9499 0.9002 1.2219 0.6151 0.8917 1.0268 1.0186 1.2062 1.1151 1.0493 1.0015 1.0838 1.2628 0.8993 0.7021 0.9346 0.8441 1.3351 1.0242 1.2657 1.2368 0.8160 0.9557 glycerophosphoinositol* sn-Glycero-3-phosphoinositol 0.7635 0.8638 0.8054 0.8489 1.1610 1.3271 0.7896 0.9199 0.7598 0.7760 0.8711 0.8726 1.0557 1.0468 0.8646 1.2414 0.8049 0.8209 1.1037 0.8039 1.4081 1.1403 0.9288 0.9673 1.2299 1.1141 1.1422 0.9206 1.1101 1.0327 2.2077 1.0822 1.0741 1.4107 0.9628 1.2669 glycerophosphorylcholine (GPC) sn-Glycero-3-phosphocholine 1.1624 0.8284 0.9837 0.9443 1.1014 0.8629 0.6263 0.7651 1.0406 0.9511 0.9576 0.7886 0.7351 0.9810 1.0328 0.8638 0.7860 0.9012 1.2000 1.2959 1.2236 1.1221 1.0053 0.9947 1.1611 1.2135 1.0477 0.9700 1.0368 0.9401 1.1962 1.1518 1.2031 1.3349 0.9134 1.1125 glycerophosphoserine* sn-Glycero-3-phosphoserine 1.0206 0.7885 0.7541 0.7544 1.3168 0.9777 0.7719 0.8861 0.7221 0.7778 1.1678 0.6950 0.8926 1.0477 0.9316 1.1081 0.7058 0.7469 1.1100 1.2725 1.5048 1.0434 0.8142 0.9588 1.0906 1.0155 1.1977 0.7687 1.2114 0.9845 1.9499 1.1158 1.1363 1.1951 0.7935 1.2277 glycine Glycine 0.9640 1.1433 0.8815 0.8487 0.7367 0.8773 0.5636 0.7336 0.9606 0.7540 1.0080 1.0791 0.8143 0.8499 0.9502 0.9017 0.8919 0.6962 0.9937 0.9546 1.2619 1.0714 1.1709 1.1284 1.0044 1.1479 1.2654 1.1067 1.2330 1.2807 1.3938 1.2537 1.0405 1.0885 0.9956 1.1294 glycylisoleucine Gly-Ile 0.9182 1.6326 1.2872 1.4009 1.0950 1.1543 0.7516 1.0665 1.4477 1.2002 1.0931 1.2777 0.7315 1.1299 1.7943 1.2969 1.1672 0.9430 0.8025 0.8394 1.2953 0.9716 0.8498 0.7681 0.6885 1.0051 0.6814 0.6088 1.0913 0.9565 1.0271 0.9949 0.8225 0.9726 0.8751 0.9248 glycylleucine Gly-Leu 1.4828 1.7406 1.1966 0.6510 0.5909 0.8310 0.5233 0.6848 1.2825 0.8908 1.4221 1.5660 0.4873 0.8597 1.0957 1.2187 1.3341 0.8129 0.8594 1.0692 0.9894 1.2311 0.8715 1.0514 0.8840 0.9994 0.8932 0.7282 1.0330 1.0006 0.9362 1.1482 1.0352 1.2832 1.1673 0.9496 glycylvaline Gly-Val 1.4380 2.0494 1.3867 1.1193 1.0016 1.1770 0.6237 1.0732 1.5025 1.1335 1.5544 1.7144 0.8150 1.2798 1.3120 1.5018 1.5538 1.1019 0.7299 0.9697 0.8622 1.0398 0.7142 0.7981 0.7393 0.9984 0.8114 0.6549 0.9296 0.8645 0.8467 0.9833 0.9125 0.9511 1.0380 0.8273 guanidinoacetate Guanidoacetic acid 0.6584 0.8620 0.5501 0.5673 0.4825 0.6480 0.5917 0.5809 0.5111 0.5217 0.8088 0.9475 0.6000 0.5369 0.5038 0.8221 0.4972 0.5434 1.0639 1.2712 1.2303 1.8551 1.2884 1.0551 1.1478 1.5609 1.1314 1.0686 1.0525 1.1011 1.4312 1.1918 1.2815 1.1746 1.2100 1.2162 guanine Guanine 1.5112 1.2084 1.2376 1.2739 1.0024 0.4340 0.2115 1.1803 2.6044 3.0681 0.2746 1.0745 0.7303 1.2529 1.4580 0.5438 0.4144 2.1877 0.6201 2.3145 0.1946 0.4118 0.2020 0.7897 0.7011 0.9665 1.1239 2.4269 0.8662 1.1051 0.6965 1.2808 0.3904 0.9976 1.1590 0.7428 hexanoylcarnitine (C6) CAR 6:0 1.2167 0.5980 1.0472 0.9261 1.7529 1.5456 0.8731 1.4697 0.9614 0.9041 2.0347 0.9371 1.1591 1.7056 1.6838 1.8009 1.1555 0.9814 0.8029 1.2232 1.0444 0.7658 0.5563 0.4257 0.9414 0.7780 1.0818 0.5626 0.9274 1.1888 1.4714 0.8669 1.0186 1.4507 0.6031 0.9729 histamine Histamine 1.5123 0.8270 1.0700 0.7107 0.6316 0.9686 0.8100 0.4864 1.2093 0.7892 1.5425 0.8927 0.6296 0.7197 0.9286 0.7258 1.0314 0.6094 1.1351 0.9663 1.2871 1.1961 2.0165 1.2314 1.0914 1.4545 0.8586 0.8629 1.2944 0.9031 0.8950 1.0946 1.1297 1.2242 1.1314 1.4081 histidine betaine (hercynine)* Hercynine 0.0790 2.2125 0.1764 0.0790 0.6076 0.5375 0.3823 0.7324 0.0790 0.0790 1.6516 1.5939 0.0790 0.3474 0.8282 0.7824 0.3614 1.1504 2.2022 0.8855 0.0790 0.0790 1.3203 0.6733 2.4544 1.0156 0.7308 0.9844 1.1442 1.2868 1.1585 1.5638 0.6061 3.3457 1.2041 2.8955 homoarginine Homoarginine 0.3752 0.6290 0.6696 0.8913 0.6742 0.5882 0.5051 0.9168 0.4997 0.7238 0.5270 0.4897 1.3406 0.7147 0.5798 0.9000 0.5868 0.5349 2.0420 0.8434 2.4048 1.4825 2.5625 1.8073 1.1819 2.4224 2.0527 1.1257 2.5813 2.0268 1.5912 1.7891 1.0832 1.1315 1.7137 1.8880 homocitrulline Homocitrulline 0.7664 1.7831 0.9939 1.0179 1.8892 0.4966 0.9764 0.7751 0.4248 1.4961 0.9894 1.4764 1.4658 0.6933 0.7612 0.4418 0.5413 1.0166 1.3284 0.5210 0.5074 1.1969 1.1637 0.8276 0.8059 1.1769 0.9095 1.1251 1.2219 1.5136 0.9396 1.5883 1.0061 0.7763 1.3527 1.0762 homocysteine Homocysteine 1.0378 1.1301 1.2903 1.2732 1.4210 1.7743 0.3202 1.3695 1.5239 1.1942 1.1401 1.2328 1.4951 1.5973 1.5186 1.4917 1.5768 0.8511 0.4925 0.9381 0.7811 0.6890 0.6205 0.5704 0.8207 0.8238 0.7851 0.7975 0.8201 0.5137 0.6003 1.0205 0.6102 0.6336 0.9795 1.0210 homostachydrine* (S)-Homostachydrine 0.7539 0.1161 0.1066 0.1722 2.0653 0.1476 2.1863 0.7701 0.1772 0.0652 0.5005 0.1384 0.1533 0.5295 0.5778 1.0627 0.3009 0.2284 3.6337 1.6379 3.1417 1.0811 2.5991 3.3926 2.8417 0.9373 1.5138 1.9727 3.3740 2.4652 2.9246 2.5984 0.9322 4.5827 0.8169 2.8043 hydroxyasparagine** Hydroxyasparagine 1.3145 1.3347 1.2808 1.3068 1.1851 1.4276 0.8611 1.0190 1.5105 0.7630 1.1216 1.3319 1.3361 0.8156 0.6790 1.2990 1.2914 0.9820 0.8858 0.6493 1.0632 0.6977 0.7058 1.1802 0.8931 0.8905 0.9382 0.7396 1.3913 1.1628 0.9623 0.9899 0.7333 0.7551 0.8582 1.0101 hydroxy-N6_N6_N6-trimethyllysine* 0.1940 0.5862 0.5373 1.0245 1.6249 0.7353 0.4330 1.1507 0.3147 0.8931 0.5735 0.3372 1.3259 1.2595 0.6076 0.8270 0.4511 0.9158 1.8204 0.6408 1.5595 1.6900 0.9092 0.3743 2.1464 2.1245 2.6309 0.6417 1.9051 1.2530 1.2575 1.7462 1.3672 1.3218 0.9755 1.5671 hypotaurine Hypotaurine 1.1786 0.7448 1.5704 0.8681 0.9019 0.9863 0.7330 0.6659 1.5418 1.2235 1.2380 0.6128 0.9258 1.1630 0.9704 0.7980 1.1731 0.8592 1.6600 0.4968 0.9787 0.5430 1.1508 1.6598 1.1797 1.0137 1.0875 1.2602 1.3620 0.9721 0.9640 1.2275 0.8995 0.8839 1.0805 1.0466 imidazole lactate Imidazolelactic acid 0.9187 0.8444 0.9907 3.5067 1.3003 1.4074 0.5958 1.0548 1.3200 0.9641 1.0867 1.0093 3.4994 2.1998 1.3638 1.0830 0.6232 0.6214 0.9417 4.8516 3.0671 0.7349 0.4997 0.4393 3.6978 0.6066 0.3677 1.0556 0.4457 0.5318 3.3596 3.8184 0.4716 0.9110 0.3749 1.5757 imidazole propionate Imidazole propanoate 4.6484 2.4537 1.7063 1.3704 1.4347 1.7161 1.3315 2.0743 3.4698 1 1.6725 2.1929 1.1960 1.0529 1.6998 2.4189 0.9944 0.5533 1.0989 0.8273 0.6816 0.2486 0.6120 0.9305 0.4399 0.3943 0.7323 0.5075 0.6503 0.6995 0.8187 0.4184 0.2486 1.3477 0.4008 0.9031 isobutyrylcarnitine (C4) CAR 3:0;2Me 0.7186 0.8691 0.7195 0.6361 2.0934 1.0507 0.6696 0.9489 0.6628 0.2081 0.7671 0.9058 0.6251 0.4005 1.5171 1.1160 1.6286 0.9961 0.9804 0.7769 1.4669 1.3087 1.1530 1.1789 1.2987 1.6414 1.0116 0.7681 0.9598 1.0205 1.4465 0.6363 1.2749 1.5587 1.3485 1.0039 isocaproylcarnitine Isocaproylcarnitine 0.6126 0.4255 0.8105 0.5052 3.0323 1.3975 0.5922 1.1647 0.9109 0.4503 0.4255 0.5492 0.9490 0.6963 1.9170 1.4104 1.3013 0.6996 0.9767 0.8858 1.6166 1.0158 0.8801 0.6459 1.4562 1.6545 1.1480 0.6989 1.0446 1.3293 2.2099 0.6935 1.2791 2.2167 1 1.1854 isoleucine Isoleucine 1.1100 1.3283 1.0549 0.8397 0.8038 0.8684 0.6487 0.7998 1.1764 1.0115 1.1959 1.1094 0.7518 0.8933 0.9832 0.9974 1.1353 0.9029 1.0266 0.9499 0.9968 1.0026 1.0180 0.9681 0.9638 0.9726 1.0210 0.8282 1.0265 0.9636 1.0456 1.1537 1.0338 1.0718 1.0587 0.9860 isoleucylhydroxyproline* Isoleucylhydroxyproline 0.9093 0.9928 0.9895 1.1843 0.7002 1.3085 0.4833 0.5246 1.3794 0.7649 0.6597 1.3992 0.9846 0.8953 0.8086 1.0243 1.6168 0.5681 1.2367 0.9022 1.1224 0.9560 1.1647 1.6962 1.1928 1.0072 1.2213 1.1754 1.4250 1.6128 1.2459 1.2890 0.5750 0.8197 0.8652 0.9901 kynurenine Kynurenine 0.9158 0.9083 0.6596 0.6264 0.9612 0.6385 1.0458 0.6208 0.6738 0.5665 0.8234 0.8003 0.5365 0.5903 0.7789 0.8220 1.1496 0.4575 1.9045 1.1576 1.1843 1.6612 1.8817 1.4651 1.2722 1.0681 1.0667 0.9796 1.3588 1.4953 1.2354 0.9772 1.3901 1.2059 1.0204 1.1797 leucine Leucine 1.1108 1.4103 1.0736 0.7841 0.8187 0.8371 0.6432 0.7880 1.1469 0.9686 1.1622 1.1703 0.7230 0.8602 0.9991 0.9426 1.1285 0.9268 1.0351 0.8972 1.0198 1.0001 1.0076 1.0234 0.9594 0.9853 1.0228 0.8305 1.0791 0.9636 1.0593 1.1017 0.9999 1.0744 1.0952 0.9515 leucylglutamine* Leu-Gln 3.0544 3.0571 1.2174 0.8907 0.6716 0.4268 0.6084 1.0929 2.7871 1.4400 1.1442 2.0175 0.4071 1.1194 1.2020 0.7344 1.0357 1.4559 0.8744 1.3702 0.9780 0.6032 0.5027 0.6122 0.6601 1.0220 1.4162 0.8076 1.0940 0.9524 0.7415 1.2569 0.5546 0.9537 1.4455 0.8659 leucylglycine Leu-Gly 5.1661 5.5283 2.0835 1.0634 0.5807 0.7201 1.0217 1.5631 4.5352 2.4072 2.1213 3.4105 0.4750 1.2766 1.3122 1.0402 1.7240 1.7445 0.6846 1.0696 0.8101 0.4393 0.4483 0.5871 0.5182 0.7376 1.5467 0.7174 0.9783 0.9712 0.6380 0.9425 0.3619 0.6766 1.4532 0.6982 leucylhydroxyproline* 0.6252 0.7776 0.7897 0.8095 0.5944 0.7815 0.3298 0.3731 0.8673 0.6130 0.3298 0.7727 0.5167 0.6154 0.8227 0.8587 1.4890 0.4376 1.4574 1.0491 1.3890 1.2765 1.6571 2.2897 1.2882 1.2307 1.4369 1.0952 2.0421 1.5672 1.5399 1.2163 0.7927 1.1381 1.1502 1 lysine Lysine 0.9714 1.1277 0.9873 0.8556 0.7943 0.8925 0.7382 0.7879 1.0217 0.8919 1.0843 1.0127 0.8396 0.9235 0.8316 0.9711 1.0192 0.7358 1.0977 0.8406 1.1972 1.0155 0.6756 1.0416 1.0219 1.0343 1.0771 0.8795 1.0924 0.9825 1.2440 1.0960 0.9607 1.1155 1.0838 1.0800 malonylcarnitine CAR DC3:0 1.0519 1.6257 0.6969 1.3717 1.0407 1.3495 0.7918 1.2224 0.9184 0.7049 1.4312 1.3438 1.4889 1.2205 1.0319 1.1919 0.9576 1.1204 0.8330 0.8959 1.1967 0.9187 0.7093 0.7079 0.9448 0.9837 0.7339 0.8172 0.9731 0.8322 1.1530 0.8621 1.0619 0.9744 1.0163 1.2232 methionine Methionine 1.2777 1.7188 1.2006 0.8206 0.7559 0.8264 0.5270 0.7476 1.2558 1.1088 1.3833 1.2447 0.6654 0.8156 1.0795 0.9203 1.2820 0.8862 1.0445 0.8097 0.9952 0.8990 1.0121 0.9171 0.8831 0.9866 1.0334 0.7741 1.1099 0.9100 1.0525 1.1343 0.9650 1.0048 1.0910 1.0055 methionine sulfone Methionine sulfone 0.7318 0.3612 0.3708 0.3482 0.8377 0.4997 0.5906 0.3159 0.4149 0.3124 0.5353 0.3983 0.4324 0.3689 0.3737 0.6220 0.5807 0.4189 1.2729 1.8134 1.4931 1.8500 1.8258 1.6525 1.6964 3.3411 2.4174 1.1623 1.8235 1.6073 1.6461 2.2321 3.7951 3.2922 3.0783 1.5942 methionine sulfoxide Methionine sulfoxide 0.9701 1.1803 0.7809 0.5815 0.7025 0.5136 0.5007 0.5603 1.1994 0.8245 1.1896 1.0259 0.4081 0.5816 0.8403 0.7884 1.0153 0.8073 1.3993 1.1335 1.1586 1.2555 0.9430 0.9107 0.9374 0.9867 1.2635 0.7545 1.0140 1.0133 1.7220 1.5190 1.4781 1.6056 1.2089 1.0410 methyl glucopyranoside (alpha + beta) Methyl glucose 2.9509 1.4863 0.5809 0.6420 0.3691 0.3997 0.3771 0.7416 1.8732 1.1021 2.3867 1.2409 0.4249 0.3010 1.0912 0.5226 1.0021 0.7147 0.9754 1.9261 1.1852 0.6962 0.9979 1.0562 1.1843 0.8288 1.6369 0.4422 1.2426 1.1759 0.3813 1.2779 1.5116 0.8042 1.1910 0.5737 methylphosphate Methanolphosphate 1.8655 1.2877 1.2401 1.0556 1.2635 0.9458 0.6208 1.2448 1.5012 1.4345 0.9784 0.7490 0.6389 1.2819 0.5647 0.8331 0.6261 0.8549 1.3819 0.8931 1.1811 0.9307 0.8566 0.9959 0.9307 1.2824 1.6570 0.9979 1.2910 0.9396 0.9000 1.4496 0.7707 1.1731 1.2712 1.0021 methylsuccinoylcarnitine 1.1860 1.2488 0.7685 1.0046 1.1624 1.0045 1.5623 1.0843 0.8701 0.7834 1.5961 1.1648 1.3386 1.0334 1.3944 1.3448 1.0332 0.8799 0.9824 0.8412 0.9955 1.5896 0.3965 0.6065 0.6681 0.9066 0.6714 0.7727 1.0487 0.6713 0.8394 0.8581 1.8311 0.7225 0.5069 1.4494 methylurea N-Methylurea 0.5912 1.4106 0.5912 1.0418 1.6302 1.3963 1.2565 0.5912 0.5912 0.5912 0.6705 1.1639 0.7576 0.7046 0.5912 0.6331 1.2328 0.8329 1.1921 0.6799 0.8779 1.6750 0.5912 0.5912 0.5912 0.8667 0.5912 0.5912 1.4581 0.5912 1.0535 1.0574 0.5912 0.9582 0.5928 0.8781 N1-methyladenosine 1-Methyladenosine 1.0971 0.7904 1.1542 0.9253 0.8996 1.0178 0.7847 0.7433 0.9187 0.7895 1.0676 0.8772 0.8870 0.5333 0.9997 1.0469 0.8418 0.6426 0.9856 1.0003 1.1383 0.8028 1.0954 1.2597 0.9411 1.0718 1.1307 0.8420 1.1112 1.2292 1.0677 1.0152 1.0489 1.0220 0.8092 1.1045 N1-methylinosine 1-Methylinosine 1.0049 0.8071 1.0412 1.2898 0.9343 1.0857 0.7644 0.8196 1.0379 0.8868 0.8875 0.7972 1.1051 0.8253 1.1305 1.0983 0.9247 0.9727 1.1512 1.1452 0.8783 1.4001 0.7725 0.9718 0.9304 1.1455 1.3715 0.8026 1.2276 0.9951 1.0700 0.5100 1.2361 0.9083 1.0182 1.0672 (N(1) + N(8))-acetylspermidine Asparagine 0.9938 0.8813 0.8257 0.6229 0.3793 0.5459 0.6089 0.3681 0.8087 0.6672 1.1658 0.8949 0.4974 0.5163 0.8995 0.5923 0.6547 0.5072 0.9195 1.0352 1.4433 1.6434 1.4451 1.6832 1.2607 1.9289 1.1919 1.0062 1.8797 1.1403 1.4277 1.3745 1.3469 1.3202 1.3398 1.4891 N2_N2-dimethylguanosine N2,N2-Dimethylguanosine 0.4203 0.3967 0.8704 1.1194 0.3967 0.8805 1.3603 0.3967 0.7518 0.3967 0.7219 0.4866 0.9191 0.3967 0.3967 0.6332 0.3967 0.3967 2.1668 1.0402 1.4709 0.7176 0.3967 0.7526 0.9785 1 1.3775 0.8812 1.2873 1.1059 1.5707 0.3967 1.1676 1.4392 1.0798 1.1123 N4-acetylcytidine N4-Acetylcytidine 1.0056 1.3609 1.7360 0.9348 0.4116 1.5795 1.5472 0.6971 1.1297 1.2505 0.4116 2.0205 0.4116 0.4116 0.4116 1.1832 0.4116 0.6321 0.4116 0.4116 1 0.9071 0.6549 1.4971 0.7165 0.5539 0.4116 0.9190 0.7114 0.5520 1.0732 0.4116 1.0175 0.9416 0.4116 0.4116 N6-carboxymethyllysine N(6)-Carboxymethyl-lysine 1.0883 0.9151 0.6567 0.6852 1.1515 0.7879 0.4935 0.6980 0.7851 0.5093 0.9991 0.8914 0.6789 0.6520 0.8145 0.8929 0.8176 0.7714 1.0909 1.0009 1.1247 1.2399 0.9745 1.0400 1.2393 1.3052 1.2860 0.7276 1.3494 1.1223 1.0698 1.3083 1.3314 1.3071 1.0747 1.2187 N6-methyllysine N(6)-Methyllysine 0.9971 0.7092 1.0350 0.9497 1.2603 0.8394 0.4115 0.4977 0.8138 0.8470 0.8134 0.7656 1.2303 1.9505 0.9221 0.6089 0.4717 1.0325 1.0345 1.1130 1.7359 1.2941 0.6470 1.8450 1.6441 1.1454 0.6458 1.3289 1.2198 0.9775 1.2751 2.4815 0.8177 0.8974 1.2442 1.0029 N6_N6_N6-trimethyllysine N-6-Trimethyllysine 0.7574 1.0167 0.7959 0.8244 0.9947 0.7882 0.5579 0.7468 0.8101 0.6866 0.7383 0.9456 1.0053 0.9812 0.7070 0.9095 0.7538 0.5245 1.2069 0.8638 1.3279 1.2307 1.0152 1.2278 1.2526 1.3352 1.2418 0.9141 1.5478 1.0981 1.0803 1.3257 1.0344 1.2231 1.1005 1.3722 N-acetylarginine N-Acetylarginine 0.7169 0.8111 0.7384 0.7037 0.8984 0.7603 0.5284 0.7782 0.7772 0.6543 0.7198 0.7527 0.7344 0.9002 0.7946 0.9235 0.9069 0.8687 1.2871 1.3356 1.1786 1.0765 1.1241 1.1465 1.4213 1.2605 1.3202 1.1240 1.6352 1.4202 1.1899 1.3174 1.1918 1.0816 1.1061 1.3523 N-acetylasparagine N-Acetylasparagine 0.6438 0.8905 0.5822 0.9712 1.1961 0.7407 0.5539 0.7916 0.3756 0.4720 0.6951 1.0715 0.9198 0.6470 0.4196 1.2513 0.6254 0.7418 1.2099 0.8369 1.3744 1.4214 1.2459 1.1329 1.3413 1.9532 1.2550 0.9467 1.2218 1.1949 1.0288 0.9513 1.7099 1.4325 1.0933 1.2184 N-acetyl-aspartyl-glutamate (NAAG) N-Acetyl-Asp-Glu 0.8125 0.4683 0.4216 1.3432 1.3967 1.7518 1.1138 1.0464 1.0863 0.4205 0.4414 0.5192 0.8840 1.1536 0.8724 1.2010 1.0208 0.9569 0.8085 0.8570 0.9792 1.1619 0.5492 0.7232 1.0439 0.9116 1.1837 0.8418 1.6065 0.8656 1.3859 1.3330 1.1292 0.7252 1.4758 1.1373 N-acetylcarnosine N-Acetylcarnosine 1.4907 1.0069 0.8233 0.8813 0.9115 1.2401 0.4274 0.7461 1.1090 0.8409 1.1250 1.1230 0.7657 0.9541 0.9659 1.1383 0.8789 0.8022 1.2310 0.9962 0.8489 0.9425 1.0038 1.1916 1.0385 1.0075 1.0049 0.6592 1.2223 1.0586 1.1530 1.1194 1.1502 0.8968 0.8224 0.9689 N-acetylglucosaminylasparagine Aspartylglycosamine 0.8842 0.8226 1.0832 1.3879 0.9971 1.1769 0.9707 1.1415 1.4065 1.0372 1.1773 1.0949 0.9722 1.2050 0.5544 1.0029 1.5869 0.5544 0.5544 1.0605 0.8296 0.6999 0.6381 0.7390 0.6166 0.5544 0.9755 0.5544 1.0409 0.5544 0.8340 0.9376 0.5544 1.0590 1.0218 0.7259 N-acetylglutamate N-Acetylglutamic acid 0.7805 1.3221 0.6937 0.6635 0.7203 1.2512 0.9933 0.8181 0.9704 0.7889 1.2318 0.7380 0.7241 0.9577 1.0664 1.0067 0.7487 0.6572 2.5003 1.1048 1.8336 0.8822 1.3890 0.7707 1.5409 1.0910 1.6670 0.7105 1.2046 1.2382 2.2880 1.3169 0.9771 1.8343 0.8175 1.4601 N-acetylglutamine N-Acetylglutamine 0.4761 0.6038 0.6386 0.6060 1.2138 1.0137 0.5741 0.7262 0.3705 0.5149 0.8270 0.6619 1.1210 0.8386 0.5398 0.8638 0.5736 0.4587 1.3350 0.7507 1.6551 1.0888 1.1175 1.1481 1.3550 1.3485 1.5898 1.0598 1.1972 1.2814 1.9866 0.9863 1.3831 1.6716 0.9312 1.2745 N-acetylglycine N-Acetylglycine 0.6228 0.9228 0.9460 0.8081 0.9484 0.7081 1.4494 0.7465 2.2825 0.8842 0.5411 0.9682 0.7034 1.0318 1.5804 1.0979 0.6127 0.8779 0.6392 1.5354 1.7222 1.5957 1.4811 1.1775 0.6409 1.7997 0.8647 1.8756 2.9213 2.2096 2.9650 2.2466 1.0424 0.3777 0.5363 1.3047 N-acetylmethionine sulfoxide N-Acetylmethionine sulfoxide 0.7693 0.7731 0.6974 0.7518 0.7194 0.6163 0.5411 0.7493 0.9452 0.7119 1.0493 1.0053 0.4257 0.6538 0.9558 0.9947 0.8441 0.6920 1.1672 1.5321 1.2391 1.3309 0.8219 0.9301 1.0367 1.2618 1.0941 1.0315 1.1507 1.3702 1.3962 1.3489 1.4990 1.6802 1.1115 1.1603 N-acetylneuraminate N-Acetylneuraminic acid 0.7289 0.9267 0.7782 0.9147 0.8697 1.0959 0.5631 1.0362 0.9738 0.7712 0.8474 0.9339 0.6757 0.8238 0.9385 1.3005 1.1517 0.7308 0.8546 1.3796 1.3439 0.9123 1.3420 1.0586 1.2441 0.8329 1.0893 0.9469 1.4257 1.1101 1.0746 1.2358 1.0805 1.1058 1.0262 1.2543 N-acetylputrescine N-Acetylputrescine 0.6171 0.7477 0.6953 0.6511 0.8859 0.8197 0.6133 0.8116 0.7344 0.6135 0.7413 0.7516 0.7278 0.8589 1.1923 1.0237 0.8011 0.6133 2.4171 1.1504 1.5176 0.9462 1.3708 1.8592 1.0738 1.1674 1.1326 1.0828 1.5153 1.4778 1.3461 1.2593 1 0.6896 1.1554 1.5607 N-(ADP-ribosyl)-arginine (1)* 1.2169 0.6496 0.6680 1.5690 0.8217 1.1839 0.6496 1.0639 1.8879 0.6496 2.1765 0.9061 0.7077 1.0451 1.9299 0.9869 1.1204 0.6496 0.6496 1.4016 1 0.7810 0.6496 0.6767 0.6496 0.7777 0.6496 2.0847 1.4953 0.7258 0.6496 0.7842 0.6496 0.7157 1.3548 0.9029 N-glycolylneuraminate 0.8844 0.9243 0.9853 0.4926 0.7053 0.7131 0.8822 0.7424 0.8937 0.9849 0.8767 1.0205 0.4695 0.6657 1.2320 0.9295 0.8666 0.6079 1.4587 1.2539 1.3008 1.2282 1.2085 0.9228 1.2477 1.2977 1.0147 1.0459 1.3658 1.0739 1.5688 1.3886 1.6299 1.9126 0.6835 1.4203 nicotinamide Niacinamide 1.3256 1.5864 1.1834 1.3883 1.0362 1.1555 0.9759 1.1284 1.4995 1.3981 1.4857 1.4581 1.1746 0.9237 1.4061 1.1548 1.5010 1.3992 0.9465 0.8433 0.6051 0.8736 0.7365 0.7741 0.6607 1.0353 0.7622 0.8167 0.7951 0.9379 0.7319 0.8771 0.7956 0.6522 1.0241 0.8014 nicotinamide adenine dinucleotide (NAD+) 1.9696 0.2842 0.5345 1.2788 1.6568 4.5339 0.7224 1.7613 0.8330 0.5807 1.1041 0.4443 3.4529 1.3384 2.6481 2.9922 0.7329 0.2850 0.8888 1.2676 0.9193 0.4185 0.2979 0.3849 1.7460 0.9589 0.9289 1.8299 1.9481 0.9127 2.1350 1.5510 0.3360 0.8698 1.0411 1.0448 nicotinamide N-oxide Nicotinamide N-oxide 1.3334 1.3601 1.3110 1.5254 0.6513 0.9212 0.5482 1.1088 1.4959 1.0909 1.2390 1.4946 0.9209 0.4086 1.0982 1.0114 1.0766 0.6703 1.0747 0.7122 0.6509 1.1238 0.3571 0.9886 0.6773 1.1839 0.7852 0.7262 1.1966 0.8665 0.8704 0.5826 1.0166 0.7903 1.3891 0.8057 nicotinamide ribonucleotide (NMN) Nicotinamide ribotide 1.4390 0.9699 0.8829 1.3869 0.9916 1.3683 1.0138 1.1000 1.2973 0.7543 1.0023 0.7442 1.2169 1.1438 1.4604 1.5856 1.0790 0.8328 0.8878 0.9422 1.1751 0.9226 0.8023 0.7659 0.9977 0.8964 0.9669 0.7564 1.1354 1.0749 1.1591 0.8987 0.9412 1.2300 0.6470 1.0098 nicotinamide riboside Nicotinamide riboside 2.7213 0.8123 1.2442 3.2225 1.2980 2.2373 2.1832 2.6637 2.0243 0.4420 1.4002 1.1934 2.4603 1.8943 1.2061 2.5729 1.0254 1.0534 0.7143 0.8703 1.1298 0.2484 0.8325 0.5446 0.7562 0.6239 0.3928 0.7034 0.9016 0.9591 0.9746 0.4905 0.5255 1.4518 0.4400 0.6885 nicotinate Nicotinic acid 0.5907 0.8595 0.2664 0.5136 0.2040 0.4261 0.4088 0.3156 0.5251 0.2668 0.5022 0.4645 0.2027 0.1518 0.5095 0.4572 0.3759 0.4469 2.3395 1.8865 3.1482 1.2543 23.5332 5.1403 1.8358 1.7270 1.8165 1.8981 2.2348 2.1138 6.1553 4.9288 3.5672 1.4505 1.1405 4.3207 N-methylalanine N-Methylalanine 1.7909 2.2336 1.2205 0.8714 0.8729 1.2179 0.3505 0.7815 0.8315 0.9346 1.0178 1.8381 0.7370 0.7241 1.8902 0.9303 1.0927 1.0688 0.8821 0.9868 0.9487 0.7162 0.8285 1.1766 0.7272 0.8683 1.2556 1.0132 1.1083 1.5195 1.1632 1.0957 0.5846 1.0511 0.6533 1.3680 N-methyl-GABA 4-(Methylamino)butyric acid 1.8790 0.9688 1.1656 0.4884 1.1258 1.3160 0.5940 1.6601 0.8262 0.2275 1.0762 0.3161 0.5051 1.4749 0.9097 1.1399 0.9739 0.2192 1.1710 0.4565 1.4181 0.5732 1.4852 2.6648 1.0261 0.2009 0.9419 0.8159 2.4019 1.5863 2.7763 0.5092 0.6621 0.4460 1.6118 2.3132 N-methylpipecolate N-methyl pipecolic acid 1.1323 0.5560 0.6139 0.5173 0.9991 0.3466 0.5925 0.5689 0.4098 0.5555 0.3604 0.3466 0.4368 0.4105 0.6827 0.4397 0.3466 0.7888 6.2200 0.3476 1.5326 1.0009 3.1613 2.3294 8.0538 1.6582 1.1006 3.3079 1.5431 4.8421 2.4456 2.4987 0.5805 4.3909 1.2639 3.3602 N_N-dimethylalanine N,N-Dimethylalanine 3.5728 1.4602 0.9333 1.0689 1.6908 1.0074 2.0187 0.7657 0.8069 0.6800 1.4049 0.8891 0.2315 0.7596 1.1703 1.5422 0.9982 0.4582 1.9868 0.2315 0.8400 0.3309 1.5060 1.4167 0.8944 1.2065 0.8659 0.6805 1.4603 1.2699 0.8636 1.6790 0.6685 0.7545 0.2315 1.0018 N_N-dimethyl-pro-pro 0.4465 0.5656 0.7615 0.4305 1.2287 0.4968 0.4769 0.3756 0.7609 0.6493 0.6170 0.4400 0.7030 0.4760 0.6316 0.4383 0.7340 0.4650 1.1973 0.9955 1.4427 2.0608 1.5308 1.1512 1.6917 1.8848 1.5350 1.0045 1.5909 1.3148 1.3157 1.6856 1.3569 1.4922 1.7457 1.7347 N_N_N-trimethyl-5-aminovalerate N,N,N-trimethyl-5-aminovalerate 1.2798 1.5840 1.4462 1.3462 1.5867 1.2186 1.0977 1.3933 1.4926 1.4235 1.3696 1.5178 1.2738 1.4731 1.5150 1.4555 1.2229 0.8262 0.6564 0.5642 0.5851 0.6956 0.7204 0.9688 0.5379 0.8830 0.8233 0.5478 0.8425 0.6205 1.0312 0.6491 0.6496 0.6020 0.7223 0.6459 N_N_N-trimethyl-alanylproline betaine (TMAP) N,N,N-Trimethyl-alanylproline betaine 1.0682 1.0776 1.4072 0.8244 1.0916 0.7962 0.9108 0.7362 1.6241 1.1848 1.1726 0.9742 0.6249 0.8339 1.1093 0.9000 1.6904 0.9511 0.8350 1.3982 0.8254 1.1797 0.8309 1.1067 1.0458 1.1649 0.8762 0.7998 0.8873 0.9623 0.9135 1.1399 1.0427 1.0258 1.1837 0.8683 O-methyltyrosine O-Methyltyrosine 1.5519 1.9279 1.0513 1.4842 0.3381 0.2981 0.3892 0.7437 2.1122 1 0.7008 1.3422 0.5339 0.8083 0.2981 0.5390 0.5911 0.7472 1.1255 1.2603 0.2981 1.0832 0.5385 0.7305 0.5282 1.4409 1.2995 1.0199 0.8522 1.2690 0.2981 1.3058 0.2981 1.2951 0.7857 0.2981 ophthalmate Ophthalmic acid 1.5486 0.6050 0.2613 0.3144 0.7709 0.4972 2.0463 0.2392 0.7064 0.2467 0.4950 0.5387 0.5127 0.4786 0.5259 0.3091 0.4312 0.2574 1.3924 0.8946 2.5383 3.4566 2.0803 1.5520 1.1965 2.1034 1.0824 1.6110 4.1035 2.5335 1.2924 1.2154 2.3651 0.9176 3.7755 3.6437 ornithine Ornithine 0.5351 0.4475 0.7406 0.5182 1.7339 0.6058 0.4661 0.6808 0.4760 0.6219 0.7921 0.5049 0.8310 0.8692 0.8986 0.8373 0.6325 0.4062 1.0497 1.1036 1.7750 1.3773 1.3182 1.3157 1.5154 1.6733 1.4452 0.9503 1.4974 1.2572 1.7253 1.7568 1.1883 1.4071 1.3056 1.7860 O-sulfo-L-tyrosine Sulfotyrosine 1.1083 0.9868 1.0397 0.8356 0.5826 0.5849 0.7253 0.6405 0.6792 0.7794 0.7036 1.0132 0.5209 0.3636 0.6334 0.7808 0.9859 0.5204 1.1629 1.0430 1.2964 0.9331 1.5502 1.4339 1.0779 1.1066 1.4002 1.1561 1.4739 0.9571 1.1722 1.1325 1.1649 1.0215 0.9311 1.7186 o-Tyrosine o-Tyrosine 1.0466 1.7780 0.8442 0.2950 0.2950 0.6215 0.9418 0.2950 1.2114 0.2950 1.2451 1 0.4537 0.6724 0.6582 0.8302 1.5201 0.2950 0.7240 1.2347 0.9301 0.7034 0.7900 1.1400 1.0904 1.3417 1.2395 0.2950 1.2887 1.1078 0.2950 1.1939 0.6400 0.2950 1.3112 0.4901 oxindolylalanine Oxyindolylalanine 1.6097 1.6933 1.2756 0.8225 0.8177 0.4893 0.6004 0.8445 0.9062 1.3087 1.2465 0.9965 0.9601 0.5376 0.6365 0.6901 1.1410 0.7058 1.0993 0.8329 1.3596 1.4990 0.7725 0.8678 0.9490 1.2514 1.0838 0.7231 1.0035 1.2767 1.1762 1.3017 1.3700 1.0576 1.2762 0.7179 phenethylamine Phenylethylamine 1.1190 0.7995 0.9965 1.0468 1.4324 0.8143 0.6455 0.5600 1.0293 0.6049 0.9564 0.6429 0.4588 0.5513 1.5297 0.4734 1 0.7899 1.7311 1.4975 1.1338 0.7409 3.7045 1.1214 0.7898 0.4588 1.2134 1.4546 0.6525 0.4588 1.2767 1.4285 1.3542 0.8533 0.4588 1.1859 phenylacetylcarnitine 0.3126 1.5839 0.2700 0.6268 0.8250 1.0122 0.1710 0.4296 0.1058 0.2032 0.4217 1.3641 0.7371 0.7479 0.2985 0.5560 0.3630 0.4089 1.0929 1.5567 2.2519 2.0440 0.8986 1.4024 1.2001 1.9047 1.4210 0.9631 1.7341 2.1947 0.9878 1.2291 2.2335 1.0502 1.3950 1.6946 phenylalanine Phenylalanine 1.0257 1.2848 1.0317 0.8199 0.8488 0.7972 0.6505 0.7902 1.0895 0.9946 1.1287 1.0677 0.7383 0.7979 0.9619 0.9265 1.0890 0.8737 1.0796 0.8453 1.0179 0.9794 1.0525 1.0023 0.9386 0.9977 0.9858 0.8387 1.0130 0.9373 1.0669 1.0896 1.0121 1.0689 1.0434 1.0126 phenylalanylglycine Phe-Gly 2.0178 3.6702 1.4755 0.9399 0.8632 0.3765 0.7326 1.1332 2.0150 1.9364 1.6567 2.3183 0.6483 1.3837 1.3423 0.7411 1.6853 1.6917 1.0259 0.9217 0.7965 0.7048 0.7660 1.1985 0.7376 0.9393 0.9138 1.1906 0.9767 0.8833 0.6003 1.1730 0.6761 1.0233 1.3295 0.9053 pipecolate Pipecolic acid 3.6111 1.0133 0.5936 0.5617 0.6887 0.7417 0.3067 0.6989 0.5607 0.4574 1.1160 0.9584 0.8076 0.7773 0.7794 0.7707 1.0449 0.8416 1.6835 0.9658 1.5596 1.3325 0.9867 2.2533 2.0974 1.0530 1.3257 1.4756 1.4322 1.4705 1.2126 1.4164 0.8712 1.5575 2.0322 0.0144 piperidine Piperidine 5.4966 0.7840 1.6987 0.9282 8.9165 1.6144 0.6819 1.1854 1.8830 1.4153 4.0440 0.5979 1.0112 0.9981 1.7111 1.2251 1.4109 1.1591 0.5960 0.6616 0.4314 0.8566 0.5529 0.7932 1.0019 0.7297 0.6819 0.6500 1.0259 0.6734 0.3863 0.6911 1.0327 1.3359 1.0841 0.7066 pro-hydroxy-pro Pro-hydroxyPro 0.7305 0.7760 0.9770 1.0560 0.7974 0.9190 0.4691 0.6407 1.1600 0.7619 0.4899 0.8920 0.9063 0.9467 0.8278 0.8805 1.5408 0.5439 1.2095 1.0339 1.0211 0.9789 1.4925 2.6937 1.2437 1.2555 1.2478 1.1042 1.9184 1.2738 1.4658 1.2266 0.6680 0.9266 1.1160 1.1293 proline Proline 1.0661 1.2588 0.9218 0.8423 0.8542 0.8306 0.6640 0.7494 0.8815 0.8005 1.1549 1.0152 0.8825 0.8366 0.8500 0.9455 0.9848 0.8166 1.0850 0.7796 1.1872 0.9464 1.0270 1.0358 0.9278 1.0744 1.3079 0.7840 1.1287 1.0225 1.3020 1.0889 1.1329 1.1341 1.1481 1.0219 prolylglycine Pro-Gly 0.8599 0.9105 0.7935 0.6050 0.6422 1.1405 0.5883 0.6492 0.9421 0.6342 0.9654 0.9454 0.5619 0.9354 0.7869 1.1701 1.1124 0.6231 1.8333 0.9903 1.7135 0.9643 1.1542 1.3165 1.5925 1.0097 1.9534 0.7804 1.4088 1.1296 1.8234 1.3942 1.2119 2.2056 1.1487 1.0131 propionylcarnitine (C3) CAR 3:0 0.8138 1.0705 0.7143 0.7810 0.9251 0.7448 0.5790 0.7209 0.7493 0.6908 1.0061 0.9007 0.6517 0.8997 0.8062 0.8707 0.7357 1.0596 1.0273 1.0326 1.4350 1.4497 0.8376 0.9779 1.3608 1.2659 1.1475 0.9939 1.1590 1.1221 1.2485 1.2713 1.4447 1.2127 1.1563 1.2669 pseudouridine Pseudouridine 1.1332 1.1895 1.0143 0.9456 1.0546 1.0829 0.9770 0.7443 0.9709 0.9027 0.9072 1.1276 0.9857 0.6914 0.8136 0.8922 0.9113 0.7523 0.9426 0.8476 1.0291 1.1695 1.0963 1.2148 0.8819 1.3731 0.9664 0.8352 1.2406 1.0292 1.2846 1.1415 1.1995 1.1787 0.9104 1.0235 putrescine Putrescine 0.6686 1.2335 0.6056 1.0266 1.1913 0.8136 0.7485 0.8745 0.7777 0.4993 1.0627 0.9674 1.0642 1.1451 1.3479 1.0109 0.8552 0.4448 0.9128 0.9327 2.0802 0.9618 1.7118 1.2562 0.9891 1.1204 1.3258 0.9830 1.4352 1.5611 2.0320 1.3402 0.8007 0.6579 0.8623 2.1463 pyridoxal Pyridoxal 1.8451 1.2504 1.5819 1.0181 0.8408 1.7748 0.4061 0.6746 0.7632 0.6970 0.6080 0.9864 0.8228 2.1252 1.2084 1.3892 1.4270 0.8905 0.8185 1.6987 1.3876 0.8989 0.9125 1.5300 1.0585 0.8419 0.7205 1.4226 0.7011 0.9702 1.2588 1.0384 0.7787 1.4557 0.5152 1.0136 pyridoxamine Pyridoxamine 1.0155 0.9483 1.2188 1.0600 1.0277 0.8625 0.6303 0.7458 1.0834 0.9746 0.9328 1.0697 0.7652 1.1585 1.5240 0.9092 1.0157 1.0308 1.1374 1.0619 0.9443 0.9093 1.0114 1.1806 1.0185 0.8928 0.8689 1.0552 0.8813 0.8735 0.8680 1.1481 0.8846 0.9933 0.7109 1.0067 pyridoxamine phosphate Pyridoxamine 5'-phosphate 1.1104 1.5054 1.6626 1.4499 1.3706 1.3773 0.9558 1.3768 1.8832 1.6125 1.6740 1.8408 1.2146 1.6439 2.1714 1.5449 1.7380 1.7934 0.8743 0.9154 0.8348 0.9637 0.7536 0.8815 0.8670 0.8172 0.7979 0.8277 0.9524 1.0108 0.8293 0.9892 0.9869 0.8238 0.7177 0.9325 pyridoxine (Vitamin B6) Pyridoxine 0.6055 1.4533 2.0309 0.9656 1.9593 0.9046 0.8293 1.1609 1.9155 1.4707 0.9628 2.4807 0.7130 1.1366 1.0082 1.0369 1.1844 2.1084 1.2010 1.3130 1.0540 0.7572 1.4751 0.9918 0.9197 0.8078 0.9657 0.8371 0.9129 0.9370 0.8519 1.7739 0.7216 1.0453 0.6713 0.8815 (R)-3-hydroxybutyrylcarnitine CAR 4:0;3OH 1.1631 0.6146 0.8026 0.9333 1.3374 1.2763 0.5390 1.2630 0.5824 0.6589 1.7689 0.8707 0.9840 1.2323 1.2323 1.5577 0.8848 0.8181 1.2060 1.3333 1.1335 0.7436 0.5983 0.5517 0.9752 0.7716 1.2455 0.6172 0.9779 1.5996 1.4330 1.1378 1.1319 1.7500 0.4951 1.0160 (S)-3-hydroxybutyrylcarnitine CAR 4:0;3OH 2.2495 2.1164 0.5927 0.5970 1.5222 1.1195 0.3794 1.0665 0.5826 0.3943 0.7578 0.7455 0.7509 0.7921 0.9790 1.2068 0.7505 0.4313 1.6253 1.6748 1.8564 0.7305 0.7257 0.3971 1.0670 1.0210 1.7262 0.7585 1.0289 3.2927 2.4142 0.7887 1.4973 3.2493 0.6504 1.2015 saccharopine Saccharopine 1.1357 1.3225 0.3147 1.0433 2.3388 2.0204 0.3518 1.6068 0.8041 0.2475 0.8352 0.9567 2.3006 3.0625 1.5517 0.9145 0.3443 0.8552 0.4786 0.5312 1.1186 1.4431 0.9295 1.0590 0.4380 1.3071 1.2659 0.7158 1.2123 0.8210 0.9135 1.5722 1.0799 0.7725 1.4760 0.8552 S-adenosylmethionine (SAM) S-Adenosylmethionine 0.6475 0.4013 0.8659 1.0947 1.8926 1.2136 0.3144 1.5767 1.4820 1.0989 0.8934 0.5802 1.5156 1.4290 2.3161 1.4946 0.5250 1.0177 0.4362 1.5204 0.8735 0.4109 0.4263 0.7022 0.7173 1.1118 1.5008 1.1462 1.5004 1.8326 0.3144 1 0.4329 0.3842 0.5934 0.7082 sarcosine Sarcosine 1.0869 0.2660 1.8256 0.9714 1.0948 2.7049 0.2660 0.2660 0.2660 0.9361 2.0639 0.5389 0.2660 1.0096 1.3833 0.2660 0.8081 0.6403 1.1348 0.7098 0.9753 0.8697 0.4124 1 0.7963 1.4010 0.2660 2.3318 1.1851 1.5382 1.5507 0.8828 0.6233 0.2660 0.3812 1.2714 serine Serine 1.0151 1.3547 0.8388 0.6738 0.6099 0.7333 0.4849 0.6293 0.8443 0.7962 1.0677 1.0558 0.6899 0.7490 0.7770 0.7981 0.9162 0.7121 1.1761 0.8471 1.3577 1.0246 1.0788 0.9400 0.9802 1.1934 1.4323 0.9849 1.3045 1.2028 1.2961 1.2941 1.2576 1.1559 1.2533 1.1275 serotonin Serotonin 0.4337 0.9175 0.7919 0.4337 0.6304 0.7358 0.4337 0.7637 0.4337 0.8584 0.9691 1.1792 0.5302 0.8461 1 0.9834 0.4337 0.8900 1.8929 1.2990 0.4337 0.5879 0.4337 1.0785 1.7941 1.8879 1.9043 1.3700 0.4337 1.7655 0.4337 0.4337 1.0228 1.6781 1.0289 1.2255 S-lactoylglutathione S-Lactoylglutathione 0.7704 0.5153 0.7453 0.9359 0.3508 1 0.5895 0.7886 0.6717 0.3508 0.3536 0.3508 0.5410 0.8594 0.3508 0.8963 1.0029 0.7319 1.2622 1.4774 1.4134 1.6505 0.5909 2.0712 2.0118 2.1549 2.4836 0.3508 1.9663 0.5671 2.0217 1.3695 1.7612 0.3508 3.0253 1.8966 S-methylcysteine Methylcysteine 1.1386 1.3676 1.0917 1.2598 1.2294 1.5232 0.8334 1.1283 1.3236 1.0384 1.1388 1.3953 1.5183 1.1442 1.2962 1.1468 1.2455 1.0004 0.7594 0.6468 0.6172 0.6221 0.8782 0.6727 0.7345 0.7351 0.9996 0.8376 0.7269 0.9470 0.5852 0.8667 0.7210 0.6358 0.6873 1.0197 S-methylcysteine sulfoxide 2-amino-3-methanesulfinylpropanoic acid 1.1426 1.6304 1.3862 1.3709 1.5921 1.9753 0.6721 1.6153 1.7524 1.2147 1.3478 1.6742 1.1723 1.5954 1.5449 1.7437 1.7634 0.9716 0.4261 0.7600 0.8146 0.7447 0.3064 0.7402 0.6361 0.7166 1.1824 0.6442 1.0284 0.8491 0.6422 0.7176 0.9529 0.6048 0.9146 0.6009 S-methylmethionine S-Methylmethionine 0.7366 0.6122 0.4012 0.6322 1.0848 0.6516 0.2619 0.7414 0.3689 0.2922 0.9002 0.7111 0.7165 0.6889 0.8074 0.8714 0.4150 0.3648 1.3625 2.0638 1.6592 1.2530 1.2136 1.3832 1.4138 1.5267 4.1811 0.9152 1.5325 1.1065 1.2618 1.3253 1.2856 1.7694 1.2849 1.6024 spermidine Spermidine 1.0503 2.6595 0.8645 0.8536 0.4126 0.4420 0.3971 0.7135 0.9925 0.6779 0.9747 2.7295 0.5056 0.8443 1.0541 0.7429 1.0892 0.9974 0.8305 1.5099 0.9504 1.6815 0.8128 1.1853 1.1040 1.2097 1.0866 0.7935 1.3926 0.9751 1.0026 1.4283 1.0401 1.6164 1.1298 1.0772 spermine Spermine 3.0581 4.4185 2.5961 0.8498 0.8006 0.7121 0.2412 1.1168 2.9459 1.8390 2.4067 4.9391 0.5563 1.8001 2.7853 0.8695 2.8123 3.6320 0.7025 1.8524 0.6547 1.1550 0.4743 0.9001 0.6820 0.8438 0.8611 0.7452 1.3038 1.1379 0.5309 1.1961 0.7235 0.9331 1.0669 0.9179 stachydrine Stachydrine 1.7511 0.3995 1.0642 0.7445 1.9701 0.3398 4.6880 1.5755 0.8711 0.9358 0.6287 0.3846 0.7465 0.6758 0.5590 1.7333 0.7083 0.3961 3.3190 0.8929 2.6737 0.6279 3.3243 4.5395 2.4724 0.6115 0.8969 2.2291 4.4805 3.1613 5.3600 2.9205 0.4469 2.2962 0.4654 3.6882 succinylcarnitine (C4-DC) CAR DC4:0 1.6542 1.9501 1.1574 1.0052 0.4025 0.5535 0.7211 0.4239 1.7711 0.9907 1.2029 1.4476 0.6019 0.6461 0.8685 0.4684 0.9600 1.7398 0.8295 1.0690 0.9156 1.5176 1.4086 1.9884 0.9108 1.8899 0.9114 1.4061 1.4496 0.7504 0.8596 1.6570 0.9948 0.6505 2.2142 1.3210 succinylglutamine 0.6393 1.0200 0.6105 1.1340 0.7656 0.8827 0.6908 0.8344 0.8698 1.4311 0.9889 0.8819 1.3701 0.7797 0.3902 0.7898 1.3346 0.7581 1.3243 0.7854 0.9566 1.3924 1.2147 0.9864 1.4376 1.1866 1.6742 0.8589 1.6979 0.5972 1.0229 1.1430 1.4189 1.0111 1.6284 2.4741 taurine Taurine 0.6956 0.7612 1.4069 0.9522 1.0520 0.7927 0.9433 0.7962 1.3079 1.2933 0.9543 0.7641 0.8654 0.9616 0.9985 0.9243 0.9288 1.0128 0.9243 1.0487 1.0047 1.2549 1.0706 0.9332 1.1693 1.0367 1.2344 1.0015 0.9895 0.8910 1.1916 1.1500 0.9498 1.0804 1.0197 1.0090 thiamin monophosphate Thiamine monophosphate 0.6965 0.4066 1.6318 1.5667 1.1064 0.9304 0.7380 0.9543 1.4575 1.0151 1.7095 1.5168 1.0607 0.4066 1.9840 1.1481 1.5221 0.4066 0.4066 0.7474 0.6571 0.4066 0.4066 0.7776 0.4066 0.7283 1.0729 0.5546 0.9849 0.4066 0.4066 0.4066 0.7722 0.4066 0.4066 0.4066 thiamin (Vitamin B1) Thiamine 1.5003 1.8741 1.2105 0.7963 0.8399 0.6728 0.4219 0.6544 1.4970 0.9154 1.3788 1.5097 0.5537 0.7008 1.2263 1.0184 1.1680 1.1043 0.9518 1.1161 1.0273 0.9187 0.9937 1.0641 0.9584 0.9124 0.9537 0.6648 1.1309 0.9153 1.0063 1.5430 0.8147 1.1276 0.8214 1.1047 thioproline Thioproline 0.8752 1.2748 1.2058 0.8463 1.0069 1.6720 0.6215 1.0143 1.2335 0.9094 1.1163 1.1758 1.0066 1.2635 0.9636 1.4107 1.2557 0.6373 0.8836 0.7985 1.2037 0.9300 0.8218 0.9876 0.9934 0.9774 0.9474 0.9514 1.3173 1.1021 1.1274 0.8950 0.7469 1.3486 0.8250 1.1966 threonine Threonine 0.9189 1.2655 0.9512 0.7260 0.6645 0.7945 0.4909 0.6704 0.9455 0.7780 1.0399 1.0745 0.7275 0.7888 0.8171 0.9211 1.1039 0.7308 1.1260 0.8401 1.2043 1.0078 0.9924 0.9597 1.0120 1.0463 1.2481 0.8608 1.1534 1.0076 1.2168 1.1910 1.0921 1.2584 1.1770 1.0536 threonylphenylalanine Thr-Phe 3.0127 5.6330 1.0281 0.5807 0.6661 0.2582 0.3176 0.8919 2.6271 1.0720 1.2427 2.9332 0.2284 1.2594 1.2631 0.5757 1.0268 1.7282 0.9980 2.4608 0.6464 0.4421 0.5463 1.2662 0.7472 0.7751 1.7746 1.0227 1.1992 0.6480 0.3084 1.0020 0.2257 0.5543 1.9713 0.8281 tiglylcarnitine (C5:1-DC) CAR DC5:1 0.7253 0.6927 0.7868 0.6134 1.1354 0.8612 0.4068 0.7745 0.6848 0.6559 1.4047 0.7130 0.5164 0.6882 1.0736 1.1107 0.8197 0.7809 1.0135 1.3855 1.4944 1.3702 0.8569 0.8314 1.5299 1.2926 1.1271 0.7422 1.0479 1.4501 1.1134 1.1192 1.3012 1.8751 0.9865 1.3248 trans-4-hydroxyproline trans-4-Hydroxyproline 0.8432 1.1111 0.8815 0.7874 0.9765 0.9033 0.6480 0.6156 1.1787 0.7158 0.8222 1.0180 0.9415 0.8266 0.6355 0.6941 0.9820 0.5812 0.9964 0.9556 1.1459 0.7187 1.4968 2.1610 1.1824 1.2023 1.7387 1.3965 1.7929 1.2122 1.5460 1.1858 1.0036 1.0226 1.0799 1.1906 trigonelline (N^-methylnicotinate) Trigonelline 5.6102 0.7613 0.4618 1.0135 2.3459 0.2242 4.6422 1.7407 0.5769 0.3755 2.7105 0.7592 0.7693 0.9865 0.5433 1.9050 0.6074 0.6607 0.4264 7.4837 3.3506 1.5032 1.8499 0.2391 0.2258 2.0419 15.1576 1.0828 1.2078 0.9833 3.3833 0.2933 1.7551 0.2511 0.5620 3.6413 trimethylamine N-oxide Trimethylamine N-oxide 1.9876 1.8637 0.4317 0.8407 1.6965 1.3744 0.6309 0.7149 0.4317 0.4317 1.8693 1.5098 0.7527 0.6536 0.8256 0.8227 1.1908 0.4317 2.3062 1.8109 0.8465 2.9702 0.8364 0.8532 0.7053 1.0036 0.9964 0.6610 0.7949 0.4317 1.2536 1.1057 1.3125 1.7114 3.5027 0.7140 tryptophan Tryptophan 1.1420 1.3038 1.0416 0.9191 0.8143 0.9242 0.5529 0.8328 1.1384 0.9557 1.2062 1.0740 0.8103 0.8132 0.9993 1.0455 1.2921 0.7732 1.0663 0.8446 1.0046 0.9634 1.0233 0.8617 0.9745 1.0007 1.0097 0.7600 0.8780 0.8431 1.0700 1.0988 1.0287 1.1411 1.0329 0.9985 tryptophan betaine Lenticin 0.2401 0.2401 0.2401 0.2401 1.3002 0.2401 0.2401 0.2401 0.2401 0.2401 0.2401 0.2401 0.2401 0.2401 0.2401 0.2401 0.2401 0.2401 4.3378 0.2401 0.2401 0.2401 1.3019 1.3726 1.0120 0.5873 0.2401 0.5923 0.2401 0.2401 0.3527 0.9880 0.2401 1.2517 0.2401 0.4720 tryptophylglycine Trp-Gly 1.5531 1.6715 1.2765 0.6084 0.7405 0.6111 0.3669 0.3855 1.5229 0.8631 1.6515 1.7276 0.4177 0.3669 1.2158 1.2107 1.5661 0.6575 0.8204 1.1075 1 1.2165 0.9037 1.1272 0.8073 0.8347 0.3878 0.6837 1.0057 0.8010 0.9222 1.5159 1.2507 1.3371 0.9507 1.0209 tyramine Tyramine 0.6040 0.4633 0.0907 0.1193 0.4120 0.2581 0.1778 0.0553 0.0619 0.0404 0.4825 0.1285 0.1048 0.0890 0.7136 4.5208 0.0367 0.0435 21.4756 34.8432 21.0656 2.8663 167.6828 9.9731 10.9952 3.8546 11.6903 9.4570 1.2864 0.2817 29.3023 46.5532 97.7430 9.9463 2.1735 44.3618 tyrosine Tyrosine 1.2736 1.5790 1.1763 0.8947 0.7817 0.9396 0.5829 0.7590 1.2628 0.9995 1.3234 1.2469 0.7652 0.8866 1.0228 1.0507 1.4260 0.9018 1.0682 0.7680 1.0960 0.9806 0.2060 0.9585 0.9258 1.0253 1.1509 0.7548 1.1095 0.9670 1.0826 1.0005 0.6637 1.2664 1.1736 0.9765 uracil Uracil 0.7174 0.5349 0.7347 0.7065 1.4021 1.7550 0.6391 0.6969 0.4784 0.5319 0.8520 0.4650 1.3575 0.5103 0.7218 1.2352 0.4287 0.2779 1.5126 0.5908 1.5408 2.3209 1.9370 1.0461 1.0557 2.6674 1.6088 0.8735 1.0475 1.1561 2.5503 0.9539 1.8164 1.2624 0.8439 1.5080 urea Urea 0.6302 1.1274 0.6996 1.0775 0.8323 0.8978 0.5087 1.2700 0.5112 0.5642 0.6197 1.1647 1.0809 0.8320 0.8936 1.5268 0.6081 0.7402 0.6078 1.3109 1.3135 1.1869 0.9175 0.4820 0.9225 1.4683 1.0874 0.8122 1.7757 1.4777 1.1603 1.0906 1.2564 0.7867 1.1666 1.1597 valerylcarnitine (C5) CAR 5:0 0.7399 0.7861 0.8473 0.7487 1.2892 1.0740 0.6531 0.9532 0.7822 0.6769 0.9990 0.8202 0.7443 0.9983 0.9481 1.2798 0.7544 1.0061 1.0010 1.0484 1.6521 1.3968 0.6672 0.6207 1.4026 1.2809 1.0107 0.7503 1.0485 1.0936 1.5070 1.1598 1.2843 1.5399 0.9558 1.3338 valine Valine 1.0985 1.4709 1.0801 0.7848 0.8579 0.8384 0.5137 0.7448 1.1024 0.9686 1.2836 1.1683 0.7061 0.8221 0.9520 0.9972 1.2549 0.8682 1.0900 0.8609 1.0481 1.0028 0.9636 0.9716 0.9938 1.0301 1.0665 0.7925 1.0803 0.9864 1.1366 1.1602 1.0766 1.1727 1.0976 0.9808 valylglutamine Val-Gln 1.5082 1.9331 1.6746 0.8354 0.8265 0.8406 0.7975 0.9456 2.1222 1.4720 1.2435 1.4684 0.6883 1.1543 1.4543 1.0254 1.3262 0.9940 0.9301 0.8674 0.8269 0.8445 0.8590 1.1603 0.9259 1.0060 1.0351 0.9115 1.2169 0.8850 0.9475 1.2652 0.8296 1.0924 1.4640 0.9525 valylglycine Val-Gly 1.9054 2.4263 1.4972 0.8858 0.6871 0.7271 0.7389 0.7818 1.8596 1.3315 1.6839 1.8240 0.6001 1.0008 1.3445 1.0659 1.6084 1.1683 0.9236 0.8822 1.0735 0.8052 0.7095 0.8411 0.7664 0.8160 0.9992 0.7363 1.0170 0.9499 1.0553 1.1090 0.9015 1.1320 1.1510 0.8839 valylleucine Val-Leu 2.6884 3.8521 1.2633 0.6750 0.6083 0.3961 0.4469 0.9504 2.3958 1.2221 1.3143 2.6845 0.3080 1.2054 1.3774 0.7741 1.0367 1.3329 0.9708 2.0786 0.9104 0.7431 0.8065 1.2020 1.0292 0.8826 1.2022 0.8291 1.1503 0.7852 0.5469 1.1194 0.5817 0.7292 1.2906 0.9322