metabolite_name V-11 V-12 V-21 V-22 M-11 M-12 M-21 M-22 W-11 W-12 W-21 W-22 RI-11 RI-12 RI-21 RI-22 RF-11 RF-12 RF-21 RF-22 ML-11 ML-12 ML-21 ML-22 VC-11 VC-12 VC-21 VC-22 MC-11 MC-12 MC-21 MC-22 WC-11 WC-12 WC-21 WC-22 RIC-11 RIC-12 RIC-21 RIC-22 RFC-11 RFC-12 RFC-21 RFC-22 MLC-11 MLC-12 MLC-21 MLC-22 1-linolenoylglycerophosphocholine (18:3n3)* 1.9646 1.4363 0.5701 2.1199 0.3349 0.3349 1.3613 1.0201 1.1911 1.7740 1.3488 1.2599 1.0088 0.6254 1.0000 1.1830 0.9802 2.0167 1.6352 1.1047 0.3349 0.6225 0.3349 0.5228 0.9912 0.9611 0.5512 0.6495 0.3349 0.3349 0.4893 0.3349 0.9301 0.3349 0.3377 1.2661 0.3349 0.3349 0.5513 0.5168 0.3349 0.3349 1.2626 0.3349 0.3349 0.3349 0.7599 0.3349 1-linoleoylglycerophosphocholine (18:2n6) 5.7894 3.1779 1.3667 3.1506 0.1976 0.4099 1.2150 0.7713 1.2704 1.9451 1.5417 1.8103 3.1512 0.5403 1.0225 2.6365 2.6530 1.7742 3.0623 2.1060 0.4472 0.5477 0.3292 0.4068 1.1282 1.8114 0.6466 0.8855 0.4419 0.4279 0.4040 0.3865 1.9208 0.3325 0.6963 1.7885 0.8718 0.1976 0.9775 0.6098 0.1976 0.2465 1.5548 0.2396 0.1976 0.1976 1.8081 0.3485 1-methyl tryptophan 17.9045 4.8399 2.0246 14.5222 3.3755 1.0000 2.7177 0.3561 1.6938 2.4838 4.0066 2.4483 3.0345 10.5020 7.6832 6.9229 1.4115 2.1552 2.2518 0.8378 3.1840 0.6710 1.1366 2.7790 0.2186 0.4006 0.2186 0.6106 0.2379 0.9907 0.5223 0.2962 0.2263 0.2186 0.2628 0.3343 0.2186 0.4962 0.5830 0.3105 0.3503 0.2186 0.8634 0.3993 0.2843 0.6315 1.6162 0.2186 1-methyladenine 1.5495 1.3065 0.8260 1.4112 1.3608 1.2190 0.8562 1.1649 0.9723 0.8124 1.2110 0.7037 0.8806 0.7654 1.1978 0.8084 1.2451 1.0340 1.2998 1.0906 1.2199 1.0419 1.0728 0.9047 0.9871 1.1984 1.0676 1.5687 0.6548 0.9114 0.6726 1.0394 0.8747 1.1888 0.7248 0.9157 1.3812 0.6588 0.9701 0.6301 0.9652 0.7257 1.0299 0.9274 0.9514 1.0129 1.2756 0.5711 1-palmitoylglycerophosphocholine (16:0) 14.4381 5.8850 0.9243 4.6499 0.2482 0.7103 1.7023 1.3501 2.0037 1.9071 1.7727 3.2290 4.5682 0.8622 1.1433 1.7538 2.5582 3.4561 2.3601 1.8369 1.2699 0.9752 0.4118 0.4955 1.0248 1.8480 0.7653 0.7247 0.5484 0.5083 0.3057 0.4152 2.0119 0.3536 0.5454 1.0757 1.0808 0.2518 0.7014 0.4893 0.3336 0.3150 1.1492 0.3871 0.5117 0.2707 1.2265 0.1547 1-stearoylglycerophosphocholine (18:0) 8.5167 4.5600 0.9739 5.8493 0.1193 0.7826 1.1127 1.0261 1.7823 1.0994 3.1196 2.2899 1.9620 0.7392 1.1711 1.6406 1.7786 1.2783 1.5029 1.4503 0.9006 0.8310 0.4437 0.1193 0.5451 1.1461 0.1193 0.5307 0.1193 0.4731 0.1193 0.4713 1.4402 0.1193 0.7764 0.9088 0.6949 0.1193 0.5957 0.1193 0.4236 0.1193 0.9547 0.1193 0.1193 0.1193 0.9632 0.1193 2-linoleoylglycerophosphocholine* 6.0828 3.2433 1.0000 2.4835 0.1389 0.4382 0.8180 1.2185 1.1655 2.9064 1.8669 1.2668 2.2540 0.6343 1.2595 2.6072 2.5041 3.0222 2.9220 1.4493 0.4643 0.6653 0.2485 0.2982 2.3274 2.8671 0.5288 0.8921 0.3804 0.7041 0.5259 0.4464 5.3818 0.6345 0.7583 1.9405 1.0000 0.3864 0.7246 0.5839 0.1389 0.2665 1.3070 0.1389 0.2815 0.1389 1.7939 0.1389 3-(2-pyrrolidinyl)pyridine 0.8089 1.5095 0.3930 0.7716 1.3278 1.0996 1.0339 1.1432 0.9918 0.9153 1.6928 0.9902 1.7022 1.8665 1.5215 1.0882 1.0283 0.9127 1.0957 1.0098 1.1847 1.3893 1.1587 1.6738 0.6243 0.6001 0.8320 1.1883 0.5413 1.0729 0.7494 2.1921 0.6239 0.6911 0.9008 0.6510 0.6389 1.4938 0.9453 0.8297 0.7553 0.9279 0.8497 0.9799 1.0082 1.0666 2.0923 0.8525 4-guanidinobutanoate 1.1242 0.8431 0.6073 1.2137 0.6784 0.7178 0.6559 0.7136 0.9896 0.6759 1.5545 0.9273 1.0717 1.0669 1.0064 1.4941 1.1727 1.1060 1.6299 0.9936 0.8172 1.3983 1.0620 1.0107 1.0104 0.7203 0.7242 1.7783 0.4166 1.0152 0.7622 0.8334 0.5597 0.7279 0.6384 0.9526 1.3769 1.3066 1.0159 0.8137 1.0518 0.8542 1.5522 0.9539 0.7919 1.1246 1.8514 2.0877 5-methylthioadenosine (MTA) 1.4677 1.3070 1.1584 2.3344 0.9674 0.7929 0.3801 0.6356 1.5359 1.3185 1.4727 1.3529 1.1106 1.7507 1.7344 2.1792 1.2550 1.7956 1.3183 1.3255 0.8262 0.9956 0.5396 0.8891 1.0044 0.8432 0.5038 1.0779 0.4826 0.6791 0.3612 0.3805 0.7392 1.1046 0.9894 1.0839 1.2373 1.4816 0.3650 0.6786 0.7420 0.6992 1.0106 0.5428 0.7915 0.9834 1.0871 0.2715 adenine 1.3811 1.2487 0.6678 1.3859 1.1515 0.9620 0.8878 0.9415 0.9881 0.7258 1.0002 0.9851 0.9305 0.9539 1.1663 1.2525 1.1763 1.4258 1.2006 1.1943 0.7904 0.9227 0.9595 0.9986 1.0814 1.0956 1.0450 1.2321 0.6976 0.9127 0.8125 1.0730 0.9468 1.0387 0.9963 1.2053 1.1676 1.1450 0.9998 1.2118 0.9155 1.0846 1.1147 0.8238 0.9228 1.0119 0.9634 0.7540 adenosine 1.6724 1.6898 1.1222 1.9979 1.0189 0.7218 2.2402 0.5578 0.6845 0.5686 0.5578 1.6133 0.5715 0.7438 0.6092 1.9707 0.9811 1.5081 0.9804 1.4635 0.7172 0.6239 2.4593 2.0965 1.2180 1.1763 1.0196 0.9511 1.0374 1.1485 0.8457 0.8081 0.8819 0.8880 1.2155 2.7151 1.0948 1.0452 0.6738 0.6401 0.8334 1.2290 0.9634 0.9259 0.8584 1.0428 0.5578 0.5768 adenosine 2'-monophosphate (2'-AMP) 1.2832 1.0887 0.6920 0.9622 0.6987 0.4187 0.1107 0.6290 0.9113 0.5605 0.7008 0.2488 0.6693 0.8295 1.1792 1.7100 1.6241 2.0055 1.8565 1.3108 0.1098 0.8012 0.3364 0.5083 2.2372 2.1497 1.5058 1.9218 0.6352 0.4713 0.6397 1.2305 0.8186 1.5281 0.7574 1.7043 1.4205 2.1034 1.2155 1.2578 1.4483 1.3562 1.0378 0.6170 0.4969 1.1947 1.1863 0.3195 adenosine-2',3'-cyclic monophosphate 1.1822 1.8514 0.6308 1.2508 1.0885 0.6374 1.4756 0.9711 0.9115 0.5864 0.8007 2.0365 0.8573 0.7331 0.7530 0.9161 1.4971 1.7470 1.5731 1.0794 0.5176 0.4318 0.7539 0.5045 1.2234 1.2276 1.2510 0.8563 0.7513 1.8849 5.6420 3.0181 0.8481 1.2226 1.0289 1.3050 1.7194 1.2030 0.7422 0.9007 0.8401 1.5803 1.1907 1.7248 0.5161 0.3450 0.4797 0.5075 anatabine 0.7174 1.7415 0.3220 0.5634 1.3745 1.0216 0.6759 1.0302 1.2109 0.9237 1.5302 0.9980 1.7791 1.8111 1.1572 0.8548 0.9589 0.9875 0.8542 1.0715 1.5280 1.5386 1.0683 1.3868 0.7655 0.6437 0.7525 0.7917 0.8015 1.3466 0.7406 1.1577 0.9060 0.6714 1.0281 0.5378 0.7117 2.5505 0.9969 1.1420 1.0125 1.0796 0.9837 1.0309 0.6764 0.9427 1.3511 1.0020 benzoyl-O-glucose 5.6673 1.6709 1.0000 6.9642 0.5030 0.4533 0.4533 0.9326 0.4533 0.4533 0.4540 1.2073 0.4533 0.6689 0.8266 0.4533 0.4533 1.9996 1.0682 1.3257 1.2931 0.7147 0.8582 2.3723 1.5792 0.4533 0.7804 0.4533 0.4533 0.4533 0.4533 0.4533 0.4533 0.4533 0.4533 1.4983 0.4533 0.8831 0.9658 0.7906 0.4533 1.0657 0.4533 0.4533 0.9343 0.4533 1.9074 0.4533 chlorogenate 1.4388 0.3868 1.4305 1.8081 2.0154 1.4862 0.3868 1.6052 0.3868 0.3868 0.3868 0.3868 0.3868 0.5832 1.2177 0.3868 0.3868 0.6971 0.6711 1.3324 1.6132 0.3868 2.9209 2.7464 0.3868 0.3868 0.4602 0.4436 0.8755 1.6627 1.9351 0.9812 0.3868 0.6339 0.9815 0.3868 0.3868 0.3868 0.4938 1.0185 0.3868 0.3868 0.6050 0.3868 1.1245 0.7792 0.8785 0.5538 citrulline 1.4274 1.1140 1.3205 1.8394 0.6955 0.4345 0.7538 0.2743 1.2625 1.3226 1.2047 0.9616 1.6622 2.5011 1.4547 1.1448 0.6181 1.5098 0.7478 1.8268 1.3963 1.2516 0.7205 2.2053 0.9419 0.8597 0.7001 0.6054 0.7125 0.7969 0.5605 0.6520 0.7263 0.8957 1.6924 0.5391 0.4488 1.1443 0.9621 1.0513 0.7505 0.8390 1.0316 1.3475 1.3671 1.0581 1.7211 0.9684 cryptochlorogenic acid 1.0000 0.6218 0.9893 1.6036 2.4260 3.0246 0.2774 1.2057 0.9137 0.5698 1.0000 0.2774 0.2774 0.7635 0.6894 1.2447 0.2774 0.5719 0.6136 1.1787 1.6963 0.2774 2.5711 2.0999 0.2774 0.2774 0.2774 0.2774 1.5354 3.3040 2.1567 0.6518 0.2774 0.2774 1.3018 0.2774 0.2774 0.2774 0.2774 0.8025 0.2774 0.2774 0.2774 0.2774 1.3569 0.9122 0.6972 0.3223 glutamine-leucine 3.1291 2.7316 0.7268 3.3007 1.0369 1.9080 8.0614 1.4872 1.1741 0.9092 4.2801 9.1034 3.4093 0.9631 1.1072 1.0000 1.9157 0.6741 1.0648 0.6580 1.3459 1.7515 1.4936 0.1858 0.7673 1.0622 0.4588 1.0735 0.1858 0.1858 0.1858 0.1858 0.7663 0.3020 0.3845 0.7049 1.1645 0.8049 0.4364 0.1858 0.6130 0.3112 0.8042 0.1858 0.1858 0.2098 0.5509 0.3221 glutathione, oxidized (GSSG) 4.4817 1.0410 5.8568 6.0165 0.2077 0.2077 0.2077 0.4284 0.2077 0.2077 0.2077 0.2077 0.2077 0.2077 0.5146 1.3285 1.0000 3.8105 1.9870 1.3686 0.2077 0.3473 0.3534 0.2077 0.5847 1.0314 0.2077 0.2077 0.5758 0.2077 0.2077 0.2077 1.2681 0.2077 1.1830 1.4710 0.3745 0.8050 0.2077 0.8170 0.2077 0.2077 0.8044 0.7065 0.2077 0.2077 2.5492 0.4157 guanosine 0.5932 1.1357 0.7230 0.4831 2.5121 0.5998 1.3137 1.7183 0.8626 0.8126 0.2285 0.4815 0.5673 1.3417 0.8331 0.4810 0.5357 1.0738 0.3851 0.8267 0.7313 0.5572 1.0898 0.5901 2.2747 1.2535 1.6074 0.9102 2.6246 3.3198 1.7237 2.1146 1.1239 0.6375 1.6590 1.1912 0.5915 0.4954 1.3509 1.7839 1.1037 1.9098 0.7167 1.8041 0.9262 1.5915 0.3677 1.5197 guanosine-2',3'-cyclic monophosphate 0.9908 1.4420 0.5468 0.9112 1.0820 0.9349 1.8520 1.1102 0.6878 0.5894 1.0267 2.9659 0.8692 0.6247 0.7496 1.2088 2.1263 1.4088 1.5236 0.9733 0.7261 0.4414 0.8958 0.4414 1.9422 1.6581 1.2314 0.8301 0.7321 2.1958 5.7605 3.3669 0.6950 1.5631 1.0860 1.6941 2.2129 1.0092 0.7948 0.7064 0.8702 1.4600 0.8817 1.8882 0.6419 0.4414 0.4590 0.5601 isocitrate 2.9588 2.1288 1.1913 2.4184 1.0091 0.2906 0.5268 0.8225 0.6240 0.3749 0.5152 0.4548 0.5999 0.7194 0.9268 1.5590 1.7392 2.3195 1.8068 1.4259 0.5195 0.5979 0.8120 0.2906 1.4935 1.5505 1.2695 1.0869 1.1361 0.2906 1.0000 0.8995 0.9909 1.3231 1.1084 1.4867 0.2906 1.2123 0.7256 0.7199 0.7564 0.7489 1.1681 0.8061 0.2906 0.2906 1.3539 0.9953 isoleucine 2.5099 2.7283 0.6876 2.1304 1.1276 2.1187 1.3552 1.7577 3.3195 2.3619 3.2411 2.6453 2.0311 2.0738 1.7762 0.9783 0.7817 1.6652 0.6610 1.0682 1.3888 1.9007 0.6419 1.1645 0.9427 0.7116 0.4925 0.7669 0.6951 0.7507 0.6099 0.8346 0.7632 0.8559 1.0217 0.7128 0.5230 0.9544 1.1266 0.6311 0.6981 0.7017 1.1634 0.8046 0.6279 1.0456 1.0995 0.6261 isoleucylalanine 1.0757 1.0200 0.5098 0.9824 0.9945 0.7533 1.9909 1.0001 0.8166 1.0000 1.0369 1.8102 1.4634 0.8948 0.5098 0.5098 1.4730 0.5606 1.0068 0.5098 0.6216 0.6416 1.2720 0.5098 1.6521 1.8625 0.5098 1.7511 0.5098 0.7924 0.5098 1.0000 1.2627 0.8610 0.8168 0.7823 1.8775 1.0256 0.5098 0.5098 1.8770 0.6998 0.9041 0.5098 1.2939 0.8424 0.7939 0.9334 kynurenine 1.1102 1.0752 0.5922 0.7852 1.7249 0.9432 0.6739 1.3563 1.2369 1.0076 1.1867 1.4649 1.2024 1.3033 1.7212 0.9898 1.0276 1.8904 1.1836 0.7941 0.5839 1.1068 0.6903 0.7674 0.7499 0.8373 0.9499 1.2414 0.6069 0.9751 1.0102 0.6993 0.6270 0.9550 1.0937 1.1607 1.2274 0.7114 1.0244 0.9800 1.2607 0.7665 1.1339 1.1333 0.3923 0.9924 0.9586 0.6338 leucine 3.6252 3.3536 1.1667 3.5614 0.9779 2.0883 2.3719 1.7193 4.6075 3.1700 4.9674 4.7728 1.9251 2.1514 2.3785 1.5072 1.2104 1.5448 0.8212 1.0280 1.7705 1.7786 0.9525 1.4891 0.8027 0.8040 0.6195 0.9720 0.5526 0.7104 0.7495 0.9588 0.8657 0.6985 0.9503 1.0327 0.4909 1.0221 0.8284 0.7699 0.8276 0.8095 1.3263 0.8315 0.6044 0.8722 0.9162 0.5813 leucylalanine 0.9983 1.6061 0.5813 1.3687 0.6461 0.6617 1.4080 1.3590 0.4907 0.5540 1.2748 1.3707 0.9126 0.5127 0.2826 0.8788 1.6878 0.8242 1.2007 0.9778 0.6603 1.0017 0.8311 0.4615 2.0852 2.3041 1.0000 1.7238 0.2826 0.2826 0.2826 1.2685 2.0239 0.6521 0.8267 1.2459 2.4392 1.8816 1.1409 0.6147 1.8206 0.8872 1.3261 0.8924 1.0437 1.1433 0.7915 0.7943 methionine 1.7438 1.9167 0.7507 2.0191 0.6614 0.6356 0.9052 0.8080 1.6223 1.1198 1.7022 1.9633 1.0370 1.2003 1.7623 1.1009 1.1075 1.4825 1.1978 1.3434 0.9133 1.3673 0.7942 1.4791 1.1024 0.9630 0.9255 1.1685 0.6275 0.7325 0.5648 0.6036 0.8333 0.6420 1.0899 0.9483 0.8166 1.3965 0.8659 1.0046 0.7373 0.7743 1.3000 0.9283 0.8311 1.0687 0.9954 0.5953 N-acetyl alliin* 0.3116 0.3116 0.3116 0.5757 0.8707 0.7687 0.3116 0.3116 0.3116 0.9347 0.6114 0.8218 1.9377 1.3231 2.5214 1.8656 2.8081 1.3341 5.1639 3.6143 1.0000 0.9651 0.3116 0.3116 1.1125 0.3116 0.6814 0.3116 0.3116 0.8118 0.3116 0.3116 0.8367 0.8716 0.6346 0.7881 1.5076 0.3116 1.1782 0.5714 2.2960 2.2556 1.8475 0.3116 0.7891 1.1965 1.3820 0.3116 N-acetylputrescine 2.3834 1.8628 0.7600 1.7355 2.1525 1.7093 1.2487 1.3392 0.9904 0.9288 1.5527 1.0434 0.9460 0.8658 0.9800 0.9331 1.1818 1.0624 0.9421 1.0200 1.8105 1.1955 1.5292 1.2859 0.5521 0.7693 0.6465 1.2988 0.3414 0.7855 0.5460 0.7304 0.6707 1.1352 0.5366 0.8744 1.0096 0.8676 1.0304 0.7369 0.8917 0.9100 1.1412 0.8471 1.4361 1.3572 1.2514 0.8079 N-delta-acetylornithine* 2.3949 2.5670 1.0890 1.8489 0.7217 1.4815 0.7521 0.2459 2.8476 2.0518 2.9151 2.1407 2.6692 2.4644 2.1149 1.2602 1.0011 2.3849 0.7495 1.2639 1.3740 2.5794 0.4054 1.1171 0.9039 1.0907 0.1909 1.2661 0.2296 0.2114 0.1500 0.1296 0.6196 0.8209 0.6621 0.9110 0.8121 0.8556 1.3535 0.8220 0.9989 0.7730 1.3376 0.8379 0.3553 0.8738 1.5162 0.1884 N6-methyladenosine 1.7328 1.3824 0.6620 1.4657 0.6747 0.6593 0.8032 0.6994 0.8314 0.7347 1.2391 2.3221 1.1478 0.7633 1.4457 1.5477 1.1959 1.6066 1.7085 0.9604 0.9192 1.1229 0.9814 0.5873 1.0808 1.1871 0.8729 2.1132 0.4007 0.7521 0.5377 0.8083 0.9050 0.8138 0.8267 1.3138 1.8545 1.2127 1.3225 1.0186 1.2454 1.1227 1.9330 1.0772 0.6696 0.7815 0.8502 0.6812 nicotinamide ribonucleotide (NMN) 0.9776 1.3022 0.9193 0.7149 1.0018 0.7084 0.2415 1.1183 1.1400 0.5314 0.9041 0.3548 0.8929 0.7513 1.3242 1.3696 1.3051 1.1772 1.6956 1.6944 0.2415 0.9982 0.5803 0.4550 1.5469 1.3899 1.4082 2.1846 0.5925 0.5705 0.6909 0.9644 0.9476 1.2057 1.0000 1.6038 1.4940 1.4146 1.2906 1.7819 1.3713 1.3085 1.4013 0.8906 0.6175 0.8588 0.7106 0.5650 nicotinamide riboside* 1.4773 1.1938 0.4698 1.9459 0.8323 0.9864 0.7985 0.8790 0.9582 1.0502 1.6597 0.8311 1.4776 1.8951 1.7803 1.8134 1.0136 1.7138 0.9697 1.1900 1.0965 0.8513 0.9376 1.9437 0.6294 0.6559 0.6535 0.8109 0.8900 1.5748 1.0303 1.7031 1.0894 0.8689 1.4345 0.6906 0.8959 0.9802 0.9251 0.9485 0.6680 0.8524 1.1192 1.4088 1.4123 1.1661 1.2184 0.6869 nicotinate ribonucleoside* 2.3082 1.4675 0.9443 2.2121 1.4558 1.2382 1.7906 0.9773 0.7213 0.7081 1.3675 1.7339 0.9989 0.5871 0.8327 0.7827 1.3106 1.1411 1.0227 1.1204 1.3477 1.0721 1.6480 1.2438 0.8760 0.9206 1.2191 1.0603 0.8966 0.9259 0.7194 0.7399 1.0292 1.0011 0.8647 0.9318 1.2486 0.8408 0.7768 0.7097 0.6873 0.8554 1.1033 0.6802 1.1599 0.9567 1.4469 0.7581 nicotine 0.6742 1.2956 0.3603 0.8152 1.2423 0.9714 0.7856 1.0767 0.9876 1.0124 1.7116 1.1772 1.5341 1.6110 1.4668 1.0066 0.9709 0.8191 0.9750 0.8742 1.2476 1.3144 1.2239 1.8194 0.6120 0.6166 0.8216 0.9942 0.6018 1.2046 0.8646 1.0800 0.5975 0.5920 0.9578 0.6510 0.5968 1.3955 0.9669 1.0058 1.0153 1.0339 0.8374 1.1727 0.9485 1.1313 1.8809 1.1137 pantothenate 1.8011 1.4054 0.6141 1.8392 1.4441 1.1762 0.7056 0.9900 0.8599 0.6440 1.0654 0.8077 0.6709 0.7294 0.7687 0.9225 1.1746 1.0794 1.0908 0.9713 1.0049 0.9674 1.4841 1.1108 0.8023 0.9176 0.7017 1.4487 0.7421 1.2584 0.8097 1.0802 0.7874 0.9951 0.9550 1.1169 1.0964 0.8132 1.0196 0.9481 0.9353 1.0139 1.1465 0.9155 1.0731 1.3788 1.1346 1.0100 phenylalanine 3.2591 2.7577 1.1144 3.7078 1.0200 1.2531 1.1385 1.1107 1.8792 1.6026 2.6484 2.3425 1.1020 1.2220 1.7871 1.1571 0.7613 1.3469 0.9672 1.5514 1.3480 1.1660 0.8425 1.4859 0.6512 0.5661 0.5502 0.7105 0.9800 1.2853 0.9974 0.8033 0.8225 0.7526 1.3586 1.0026 0.6046 0.6598 0.7305 0.5537 0.6472 0.6383 0.9956 0.6935 0.5793 0.8541 0.7294 0.9050 phenylalanylarginine 0.3691 0.3691 0.3691 2.0646 0.3691 0.3691 4.6128 0.6607 0.3691 0.3691 2.9481 5.6481 1.0485 0.3691 1.2230 1.0012 1.0968 0.3691 1.0139 0.3691 0.3691 0.3691 0.9638 0.5745 0.9515 0.9419 0.3691 0.7043 0.3691 0.3691 0.3691 0.3691 0.3691 0.3691 0.3691 0.7393 0.3691 0.3691 0.3691 0.3691 0.4440 1.1081 0.9988 0.3691 0.3691 0.3691 0.3691 0.3691 pheophorbide A 3.8133 1.6517 0.5879 2.2067 0.2736 0.3586 1.5961 0.8501 0.7097 0.6738 0.5936 0.7106 0.4335 0.1429 0.7170 1.1662 1.9656 5.0799 1.2714 2.7168 2.1010 0.5623 0.2341 2.0854 1.5935 1.3365 1.1499 0.8379 0.8364 0.6091 0.5883 0.1834 1.7882 0.3503 1.7649 2.7892 1.1636 0.1429 1.6826 0.6264 0.1429 0.1429 2.3518 0.1429 1.5670 0.3485 5.2375 0.4142 phytosphingosine 3.2350 2.1188 0.3152 1.7212 0.3589 0.7257 0.6609 1.1668 2.0982 2.9109 1.4285 1.9880 3.1302 0.8620 1.9161 1.2307 1.9176 3.0924 2.9299 1.7532 1.1589 1.1962 0.6681 0.7625 0.9772 1.0573 0.5702 0.9721 0.8985 0.6368 0.5082 0.1537 1.1567 0.2355 0.7111 1.1619 0.9389 0.1537 1.0279 0.7514 0.7231 0.5447 1.6259 0.2917 1.0000 0.2110 1.2526 0.3366 piperidine 0.9167 0.9936 0.4558 1.1213 0.9742 0.9078 0.6794 0.7322 0.5125 0.7193 1.6569 1.3106 1.5563 0.7716 1.6928 1.7722 1.1250 0.6741 1.7972 1.4733 2.1144 1.4998 2.1015 0.9310 0.8103 0.8266 0.6057 1.0000 0.6214 2.2032 0.8240 2.4665 1.0064 1.2934 0.8554 0.6678 2.5961 1.0400 0.8810 0.8696 1.5520 0.8975 0.6929 0.4558 1.0075 1.2514 1.0455 3.4005 proline 1.9848 1.6635 1.1048 2.7340 1.0413 1.2466 1.0681 0.8319 1.0323 0.9366 1.2745 1.0050 0.8782 1.3406 1.2781 0.9674 1.0658 2.1766 0.9619 1.6027 2.7840 1.3745 0.9323 2.5329 0.7204 0.8792 0.6956 0.9615 0.5962 0.9677 0.7727 0.8900 0.7574 0.9323 1.0516 1.1327 0.7785 0.7468 0.8224 0.8690 0.6641 0.6161 0.9991 1.0009 1.5848 1.2439 4.9354 0.7852 pseudouridine 0.8042 0.9633 0.3987 0.3987 0.5492 1.5781 0.5011 1.0316 1.3624 0.7868 1.0858 1.2198 1.8115 1.4030 1.1840 1.3060 1.6200 1.2500 1.5303 0.9963 0.5553 1.1378 0.6098 0.3987 0.9185 0.5646 1.2600 1.3271 0.3987 1.0570 0.7752 1.0706 1.0407 0.9442 0.8584 0.9882 1.1529 0.8448 0.8441 0.9381 1.3959 1.0000 1.2389 1.0000 0.3987 0.4875 0.7474 0.7328 pyridoxal 1.4429 0.9826 0.6734 1.4059 1.0994 1.0748 0.9946 0.7010 0.6564 0.6686 1.1848 1.3384 1.1387 0.9941 0.7775 0.7744 1.1750 0.9240 0.9092 1.0785 1.2080 1.1375 1.1849 1.4173 0.8377 0.9560 0.6051 0.9756 0.7597 1.0198 0.7980 0.9341 1.3484 1.0059 1.1719 1.0005 1.0542 0.8735 1.0356 0.9995 0.9526 0.8618 1.1736 1.2194 0.9643 1.0514 1.2031 0.5304 pyroglutamine* 1.4821 1.0269 0.7593 1.3122 0.5852 0.9390 0.5165 0.5150 0.8335 0.8331 1.7560 0.8783 1.0685 1.4872 1.8868 1.4063 0.8751 1.1289 1.3518 1.4649 1.1593 1.4244 0.9179 1.0499 0.9368 0.9724 0.3836 0.9501 0.4087 0.6102 0.7165 0.7806 0.9731 1.2933 0.8039 1.1408 1.1243 0.6998 1.1944 1.3808 1.0813 1.0358 0.8681 1.1697 0.8185 1.0925 1.4141 0.8300 raffinose 0.9962 0.3763 0.6562 0.9768 0.1845 0.1845 0.1845 0.1845 0.1845 0.2402 0.3239 0.1845 1.4864 0.1845 2.9166 2.7091 3.0733 3.9894 9.9663 4.2089 0.1845 1.0000 0.6714 0.8793 0.7138 0.6230 0.1845 1.0433 0.1845 0.2904 0.9972 0.2061 0.1845 0.7013 0.4176 1.0028 0.5823 1.7467 1.9894 1.1987 1.4779 1.1217 2.0106 0.6934 1.1875 1.0949 2.6875 0.1845 riboflavin (Vitamin B2) 0.8541 0.9607 0.4945 0.7500 1.0917 0.7922 1.0455 1.0127 0.7614 0.7095 0.8373 0.7751 1.1069 1.0723 0.9936 0.8679 0.8986 1.0330 0.8137 0.9905 0.9626 0.8717 1.0335 1.1712 0.8056 0.9670 1.0079 0.9036 0.9147 1.2275 1.1270 1.5324 1.1355 1.1568 1.2942 1.0011 0.8889 1.0373 1.0064 1.1246 1.0956 1.1179 0.9989 1.2343 1.2270 1.3385 0.8245 0.7566 serylisoleucine* 1.0000 1.0859 0.2937 1.3455 1.0079 0.2937 0.7302 0.5116 0.7651 0.7686 0.8636 1.1209 0.8549 0.7000 0.8202 1.0610 1.5063 1.1294 1.1277 0.9924 0.5906 0.7800 0.2937 0.6990 1.2027 1.4107 1.0517 1.3186 0.2937 0.7013 0.5218 1.1207 1.0756 0.5710 0.7949 1.0273 1.4275 1.4771 0.8801 0.8688 1.2949 1.0454 1.0076 0.8735 0.5944 0.9293 1.0917 1.1517 serylleucine 1.2767 0.8658 0.6185 1.6389 0.9121 0.9903 2.9003 0.5033 0.5979 0.5191 0.6493 1.8377 1.2735 0.5457 0.6671 0.5282 2.1137 0.9933 1.4910 0.9618 0.6369 1.0137 0.7874 0.7673 1.8310 1.9630 1.1943 2.0290 0.3919 0.5853 0.3062 1.2412 1.5983 0.6859 0.6599 1.3108 2.4872 1.4911 1.0382 0.5412 1.4210 1.0067 1.1265 0.7213 0.6868 1.2196 1.1673 1.0467 spermidine 0.4360 0.6509 0.2677 0.4829 1.1791 1.0601 0.9897 1.0103 1.8868 1.1587 1.7667 1.2780 2.1991 2.0171 1.7191 0.7934 0.8753 0.9399 0.7221 0.9361 1.1759 1.6216 0.8940 1.1096 0.7223 0.5596 0.7227 1.2933 0.5352 0.8364 0.6021 1.4521 0.8357 0.7731 1.1501 0.6989 0.7826 1.3932 1.5910 1.4351 1.4595 1.3701 1.3175 1.4343 0.7913 1.2053 0.6474 0.5323 thiamin (Vitamin B1) 1.1177 0.7942 0.2621 1.2670 1.0066 1.2703 1.1003 0.6139 1.3979 0.9005 1.6399 1.8349 1.9798 1.2522 1.4249 1.2721 1.6235 1.3488 0.9672 0.6474 1.4694 2.6811 1.1104 1.3461 0.7350 0.9403 0.2621 1.3443 0.4761 0.7300 0.3357 0.5805 0.9274 0.7443 0.9336 0.5933 1.0819 0.7818 1.0000 0.8261 1.2594 0.9934 1.4739 1.2463 0.5030 0.8702 0.9370 0.5105 threonine 2.7146 2.5583 2.1989 1.7627 0.5357 1.2927 1.1817 0.3427 2.0482 2.5854 1.7304 1.4118 1.5456 1.8311 1.1629 1.1048 0.6120 1.4712 0.6255 1.0278 1.7259 2.4699 0.4354 1.4522 0.7580 0.7571 0.2712 0.9722 0.6966 0.5075 0.3759 0.3219 0.7637 0.9499 0.8553 0.7657 0.3648 1.0453 1.2317 0.5335 0.5166 0.5939 1.1296 0.8685 0.9547 1.7088 2.2364 0.3398 trans-urocanate 0.5171 0.3735 0.3735 0.3735 0.6722 0.9565 0.3735 0.9093 0.5424 1.7273 0.3735 0.9304 1.1371 0.3735 0.9264 2.0364 1.2371 1.5867 7.7385 2.2331 0.3735 2.0860 0.3735 0.7300 1.0632 1.1475 0.3735 0.3735 0.9776 0.5395 0.3735 1.3992 0.3735 0.3735 0.3735 0.3735 1.0195 0.9805 0.5170 1.0308 1.0703 0.8551 1.3501 0.9692 0.8185 1.3855 0.3735 0.3735 trigonelline (N'-methylnicotinate) 0.9772 0.7736 0.2937 0.6907 0.9904 1.1818 0.6506 0.6869 0.9414 0.6920 0.7981 0.7080 1.1989 1.2020 1.0880 1.1985 0.9338 0.8196 0.9140 0.7520 1.0023 1.1011 1.0853 1.1060 1.1652 0.9977 0.7198 2.1676 0.7438 1.2954 0.7799 1.3132 1.6020 1.6357 1.2350 0.9902 1.1905 1.0548 1.9979 1.0098 1.0686 0.9498 1.4102 1.2875 0.7758 0.9397 1.4034 0.4768 tryptamine 2.1497 2.4958 0.8710 1.7585 0.8512 1.1867 0.7168 0.8302 1.5798 1.7148 3.2189 1.8458 2.2728 2.1255 1.7169 1.6144 1.1312 1.8302 1.7337 1.1290 0.7972 1.6881 0.7438 1.5988 1.0003 0.8248 0.4731 1.4928 0.3460 0.3746 0.4268 0.4191 0.6498 0.6548 0.6105 0.8156 0.9997 2.3483 1.6142 0.7267 0.5995 0.7083 1.7543 0.7622 0.3579 0.8806 1.3135 0.4380 tryptophan 10.3937 9.6439 3.5483 10.7930 1.4898 2.0386 1.1052 1.1640 3.2436 3.1846 6.8764 4.1514 1.7292 1.6171 2.3586 1.6806 0.8656 3.3115 0.7546 1.4664 2.2792 1.1375 0.6231 1.2197 0.4995 0.5770 0.3734 0.5754 0.7066 1.1344 0.8948 0.5548 0.4920 0.5510 0.8658 0.5935 0.4598 0.5708 0.8473 0.3741 0.4803 0.5541 2.3306 0.4380 0.4634 0.7928 1.5778 0.7095 tyramine 2.1439 1.9487 0.5138 1.6461 1.3121 0.9525 0.6640 0.6215 1.2629 1.3141 1.9190 1.2098 1.8193 2.0714 1.4825 1.4422 0.9869 1.4064 1.3289 0.8665 1.0131 1.0369 1.2184 1.5671 0.7841 0.7547 0.3600 1.3652 0.4442 0.7325 0.4926 0.5210 0.7620 0.8533 0.6477 0.7327 1.0262 1.8195 1.2125 0.7576 0.8922 0.7949 1.1335 0.4940 0.6645 0.8367 1.1441 0.4328 tyrosine 5.6103 5.6539 1.3129 4.2189 0.9956 1.7287 1.1716 1.2158 3.5992 2.8973 3.8866 3.2889 1.7813 1.7187 1.8057 1.3093 0.9603 1.8743 0.7245 0.9958 1.3909 1.2723 0.6217 1.0817 0.8090 0.8566 0.4912 0.8447 0.8177 1.1094 0.7098 0.6081 0.8551 0.8755 1.0169 0.9040 0.5753 1.0044 0.8168 0.6926 0.7659 0.6915 1.2761 0.5756 0.6382 0.8452 1.0042 0.5571 valine 2.5761 2.6292 0.9082 2.5081 1.2238 1.8647 1.5790 1.7411 2.5440 2.0875 3.0672 2.4569 1.1734 1.5342 1.6893 0.9599 0.8015 1.7370 0.6951 1.4574 1.5980 1.5422 0.9932 1.6412 0.7487 0.8273 0.7017 0.7441 0.6954 0.8309 0.7729 1.0030 0.9966 1.0034 1.3041 0.9970 0.5745 0.8929 0.7464 0.8478 0.7085 0.7484 1.0348 0.7256 0.8993 0.9079 1.0083 0.8070 metabolite_name retention index quantified m/z PubChem ID KEGG ID 1-linolenoylglycerophosphocholine (18:3n3)* 5527.9 518.4 1-linoleoylglycerophosphocholine (18:2n6) 5574 520.4 11988421 C04100 1-methyl tryptophan 3165 219.2 98112 1-methyladenine 953 150.1 78821 C02216 1-palmitoylglycerophosphocholine (16:0) 5671 496.4 86554 1-stearoylglycerophosphocholine (18:0) 5844 524.4 497299 2-linoleoylglycerophosphocholine* 5544 520.4 3-(2-pyrrolidinyl)pyridine 1154 149.1 4-guanidinobutanoate 1085 146.1 500 C01035 5-methylthioadenosine (MTA) 2427 298.1 439176 C00170 adenine 1003 136.1 190 C00147 adenosine 1650 268.1 60961 C00212 adenosine 2'-monophosphate (2'-AMP) 1625 348.1 94136 C00946 adenosine-2',3'-cyclic monophosphate 1484 330.2 2024 C02353 anatabine 1473.2 161.1 11388 C10126 benzoyl-O-glucose 3026 302 314421 chlorogenate 2630 355.1 5315832 citrulline 715 176.1 833 C00327 cryptochlorogenic acid 2702 355.1 5315599 glutamine-leucine 2180 260.2 glutathione, oxidized (GSSG) 1535 307.3 C00127 guanosine 1676 284 6802 C00387 guanosine-2',3'-cyclic monophosphate 1620 346 417655 C06194 isocitrate 953 210 1198 C00311 isoleucine 1614 132.1 791 C00407 isoleucylalanine 1686 203.2 kynurenine 1902 209.1 C00328 leucine 1674 132.2 C00123 leucylalanine 1760 203.2 259321 methionine 1252 150.1 C00073 N-acetyl alliin* 1768.4 220.1 N-acetylputrescine 895 131.1 122356 C02714 N-delta-acetylornithine* 836.2 175.1 9920500 N6-methyladenosine 1985 282.1 102175 nicotinamide ribonucleotide (NMN) 886 335.1 14180 C00455 nicotinamide riboside* 955 255.1 C03150 nicotinate ribonucleoside* 1105 256 161233 C05841 nicotine 1284.8 163.2 89594 C00745 pantothenate 2218 220.1 6613 C00864 phenylalanine 2056 166.1 C00079 phenylalanylarginine 1553 322.2 10268029 pheophorbide A 6053 593.4 C18021 phytosphingosine 5189 318.4 C12144 piperidine 1097.3 86.2 8082 C01746 proline 796 116.1 C00148 pseudouridine 1180 245 C02067 pyridoxal 1210 168.1 1050 C00250 pyroglutamine* 764 129.2 134508 raffinose 992 521.9 439242 C00492 riboflavin (Vitamin B2) 3111 377.2 493570 C00255 serylisoleucine* 2021 219.2 serylleucine 2106 219.2 spermidine 533 146.2 1102 C00315 thiamin (Vitamin B1) 740 265.1 C00378 threonine 713 120.1 C00188 trans-urocanate 1119 139.1 736715 C00785 trigonelline (N'-methylnicotinate) 757 138.1 5570 C01004 tryptamine 2323 161.1 1150 C00398 tryptophan 2445 205.1 C00078 tyramine 1503 138.1 5610 C00483 tyrosine 1516 182.1 C00082 valine 1040 118.1 C00183