Data for (Study ST000721)
(Analysis AN001127)Values for each metabolite have been scaled by dividing by the mean across all factors Run Hierarchial cluster analysis on this study | Run Heatmap cluster analysis on this study| Metabolite | F1 | F2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | F13 | F14 | F15 | F16 | F17 | F18 | F19 | F20 | F21 | F22 | F23 | F24 | F25 | F26 | F27 | F28 | F29 | F30 | F31 | F32 | F33 | F34 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 16:0-18:0 PC (M+NA)+ | NA | NA | NA | 0.9186 | NA | 1.2987 | 1.1483 | 1.0435 | 0.8034 | NA | NA | 1.1388 | NA | NA | NA | NA | 0.8150 | NA | NA | 1.0574 | NA | 0.9570 | 1.0970 | 0.7639 | 0.9940 | 0.8609 | 0.9601 | 1.0976 | NA | NA | 1.1156 | 0.9697 | 1.0097 | NA |
| 16:0 LYSO PC (M+H)+ | NA | NA | NA | 0.8416 | 0.4956 | 1.0859 | 1.3116 | 0.8598 | 0.9078 | 0.5803 | 0.8847 | 1.1256 | 1.0741 | 0.9878 | 0.9431 | 0.7937 | 0.9193 | 0.9174 | 1.1250 | 0.9142 | 0.8645 | 0.9353 | 1.1196 | 1.0218 | 1.0547 | 0.9918 | 0.9266 | 1.0590 | 0.7469 | 0.8622 | 1.0901 | 1.0990 | 0.7642 | 1.0279 |
| 16:0 LYSO PC (M+NA)+ | NA | NA | NA | 0.8533 | 1.8218 | 0.9868 | 1.0094 | 1.5033 | 0.9511 | 0.7486 | 0.7100 | 1.0714 | 1.1843 | 1.2304 | 1.0536 | 1.0597 | 1.0593 | 0.8041 | 0.9721 | 0.8377 | 0.8926 | 0.9705 | 0.8930 | 1.1684 | 0.9579 | 1.0504 | 0.8958 | 0.8045 | 1.0251 | 1.0281 | 0.8958 | 0.9378 | 1.5228 | 1.2486 |
| 18:0 LYSO-PE (M+H)+ | NA | NA | NA | NA | NA | 0.5672 | NA | 0.6803 | 0.7560 | 0.8816 | 1.0734 | 1.0098 | 1.0745 | 0.7971 | 0.9376 | 0.7825 | 0.8710 | 0.9208 | 1.2572 | 0.9136 | 0.9187 | 0.8219 | 1.3142 | 1.0554 | 1.1982 | 0.9689 | 1.0492 | 0.9432 | 0.7801 | 0.8576 | 1.1232 | 1.0226 | 0.6308 | 1.0013 |
| 1-METHYLADENOSINE (M+H)+ | NA | NA | NA | 0.8280 | 0.8567 | 0.7228 | 0.5284 | 0.8850 | 0.8041 | 1.0084 | 0.8075 | 1.3167 | 0.9218 | 1.1830 | 1.0454 | 0.9668 | 0.7390 | 0.7610 | 1.1586 | 0.9394 | 0.7388 | 0.6590 | 0.8189 | 2.4835 | 0.7832 | 0.9637 | 1.7960 | 1.1238 | 0.9885 | 0.8815 | 0.8809 | 0.9266 | 0.9549 | 0.9413 |
| 1-METHYLADENOSINE (M+NA)+ | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.0239 | 0.0428 | NA | NA | 0.3164 | 2.3120 | NA | NA | 0.6235 | 0.0381 | 3.7382 | 1.8632 | NA | 0.0418 | NA | NA |
| 1-METHYLXANTHINE (M+H)+ | NA | NA | NA | 0.8784 | 1.1987 | 1.0312 | 1.0937 | 0.8487 | 1.0021 | 1.1093 | 1.1528 | 1.0080 | 1.0164 | 1.0845 | 0.9609 | 0.7721 | 0.9552 | 0.9313 | 1.0132 | 1.0283 | 0.9043 | 1.0225 | 1.0888 | 1.0982 | 0.9902 | 0.9586 | 1.0021 | 1.0229 | 0.9693 | 0.9848 | 0.9881 | 1.0285 | 0.9634 | 0.9937 |
| 20:0 LYSO PC (M+H)+ | NA | NA | NA | 0.9589 | NA | 1.0826 | 1.5557 | 0.8741 | 0.5321 | NA | NA | 1.4416 | 0.5317 | NA | 0.9736 | 0.4063 | 0.6010 | NA | 0.5748 | 0.5980 | 0.9071 | 0.9300 | 1.4013 | 1.0026 | 1.1793 | 1.0556 | 1.0142 | 1.1486 | 0.7736 | 0.7046 | 1.1980 | 0.9285 | 0.8527 | 0.7094 |
| 2-DEOXY-D-GLUCOSE (M+NA)+ | NA | NA | NA | 0.7279 | 1.0340 | 1.1075 | 0.8704 | 1.7401 | 1.2187 | NA | NA | 0.9449 | NA | NA | 0.7109 | NA | 1.0536 | NA | 0.3033 | 1.2634 | 0.8725 | 0.7485 | 0.7746 | 1.0790 | 0.1860 | 0.7163 | 0.9228 | 0.9636 | NA | NA | 1.2338 | 1.1426 | 0.5313 | 1.8158 |
| 3-AMINOISOBUTYRIC ACID (M+H)+[-H2O] | NA | NA | NA | 0.2923 | NA | 0.3329 | NA | 0.3231 | 0.4530 | NA | NA | 0.8228 | 0.8408 | NA | 0.8214 | NA | 0.2863 | NA | 0.6270 | NA | 0.3106 | 0.2507 | 0.6076 | 2.1330 | 0.2968 | 0.3467 | 2.1591 | 0.4869 | 5.6861 | 6.2094 | 0.5202 | 0.4494 | 0.2947 | 0.4949 |
| 3-METHOXYTYROSINE (M+H)+ | NA | NA | NA | NA | NA | NA | NA | 0.5096 | NA | 0.2779 | NA | 1.1710 | 1.1048 | 1.0969 | 0.5334 | 0.6534 | 1.0886 | 1.0736 | 0.8251 | 0.9834 | 0.8195 | 0.8925 | 0.6523 | 0.8903 | 1.0506 | 1.1713 | 1.0635 | 0.7777 | 1.3216 | 1.3470 | 1.0026 | 0.9778 | 1.0920 | 0.8576 |
| 4-ACETAMINOPHEN SULFATE (M+H)+ | NA | NA | NA | NA | 0.0401 | NA | NA | 0.0753 | NA | NA | 0.1298 | NA | NA | NA | 1.9201 | NA | 0.1084 | 0.6030 | NA | NA | NA | NA | 0.7260 | NA | 1.3357 | 0.1685 | 0.9232 | 2.5164 | 0.0219 | 2.1073 | 0.9043 | 0.7474 | 0.2605 | 0.8860 |
| 4-ACETAMINOPHEN SULFATE (M+NA)+ | NA | NA | NA | NA | 0.0745 | NA | NA | 0.0737 | NA | NA | NA | NA | NA | NA | 1.8375 | NA | NA | 0.6015 | NA | 0.0299 | NA | NA | 0.8778 | NA | 1.3991 | 0.1783 | 0.9265 | 3.4267 | 0.1327 | 1.3414 | 1.0862 | 0.7422 | 0.3058 | 1.0469 |
| 4-PYRIDOXIC ACID (M+NA)+ | NA | NA | NA | NA | 0.3092 | NA | NA | 0.4265 | 0.3603 | NA | NA | NA | NA | NA | NA | NA | 0.0720 | NA | NA | 0.2307 | 0.2025 | 0.2995 | 0.4063 | 2.6108 | 0.4179 | 0.2304 | 1.8500 | 4.6225 | NA | NA | 0.4433 | 0.3045 | NA | 0.3140 |
| 4-QUINOLINECARBOXYLIC ACID #2 (M+H)+ | NA | NA | NA | 0.3175 | 0.2266 | 0.1536 | 0.0640 | 0.2711 | 0.2852 | 0.5587 | 0.9839 | 0.2864 | 0.4560 | 0.3711 | 0.2458 | 0.6116 | 0.2110 | 0.3590 | 1.4572 | 0.9598 | 0.1928 | 0.3220 | 0.3850 | 4.1845 | 0.1491 | 0.4048 | 2.9022 | 0.4878 | 3.9517 | 7.7788 | 0.4214 | 0.3763 | 0.5145 | 0.2884 |
| 5-AMINOPENTANOIC ACID (M+H)+ | NA | NA | NA | 0.9217 | 1.1426 | 0.9531 | 0.7745 | 0.8600 | 0.9256 | NA | NA | 0.9646 | 0.9553 | NA | 1.0227 | 0.9768 | 0.9101 | NA | 1.1376 | 1.0710 | 0.9529 | 1.2058 | 0.9563 | 1.0377 | 1.0614 | 1.0476 | 0.8277 | 0.9017 | 1.0002 | 0.9087 | 0.9651 | 1.0535 | 1.2660 | 1.1666 |
| 5^-METHYLTHIOADENOSINE (M+H)+ | NA | NA | NA | 0.7646 | 1.0329 | 0.3424 | 0.5778 | 0.6372 | 0.7265 | 1.1904 | 1.1192 | 0.9134 | 1.3634 | 0.8393 | 1.1127 | 1.0205 | 0.8902 | 0.7805 | 0.9519 | 0.9888 | 0.7889 | 0.8694 | 0.9144 | 1.0934 | 0.8786 | 0.9230 | 0.9476 | 1.1664 | 1.1673 | 1.6223 | 0.9126 | 1.0542 | 1.0072 | 1.2258 |
| ACETAMINOPHEN (TN TYLENOL) (M+H)+ | NA | NA | NA | 0.0030 | 0.2808 | 0.0031 | NA | 0.1325 | NA | 0.2632 | 0.5038 | 0.0033 | 0.0028 | NA | 5.0672 | 0.0023 | 0.0697 | 1.3014 | 0.0077 | 0.0674 | 0.0822 | 0.0101 | 1.5531 | 0.0254 | 3.5338 | 0.1104 | 0.7671 | 0.6466 | 0.2979 | 1.5085 | 0.8511 | 0.4291 | 0.5419 | 2.7572 |
| ACETAMINOPHEN (TN TYLENOL) (M+NA)+ | NA | NA | NA | NA | 0.0788 | 0.0017 | NA | 0.0443 | NA | 0.0368 | 0.0423 | 0.0148 | 0.0151 | 0.0008 | 3.7610 | 0.0548 | 0.0109 | 0.0944 | 0.0309 | 0.0231 | 0.0283 | 0.0071 | 3.5898 | 0.0744 | 4.4375 | 0.2420 | 1.4590 | 0.0250 | 0.0595 | 0.2926 | 1.9015 | 0.7843 | 0.0828 | 1.2322 |
| ADENOSINE 5^-MONOPHOSPHATE (M+H)+ | NA | NA | NA | NA | NA | NA | NA | 0.5340 | NA | NA | NA | NA | NA | NA | 0.9350 | 0.5613 | NA | NA | NA | NA | 1.3352 | NA | 1.2653 | 0.9783 | 0.7465 | 1.3985 | 1.1166 | 1.1178 | 1.7286 | 0.7218 | 0.8365 | 0.7907 | NA | 0.5437 |
| ADIPIC ACID (M+NA)+ | NA | NA | NA | 1.0376 | 0.6157 | 1.4322 | NA | 1.1813 | 0.2731 | 2.2164 | 0.3949 | 1.6431 | 0.9885 | 0.4131 | 0.4093 | NA | 0.8303 | 0.7500 | NA | 1.7543 | 0.3821 | 0.7911 | 1.4537 | 1.8049 | 0.9853 | 0.6565 | 0.7828 | 1.0391 | 1.0015 | NA | 1.6710 | 0.4536 | 0.8989 | 0.8075 |
| ASPARAGINE (M+H)+ | NA | NA | NA | NA | NA | NA | NA | 1.1772 | NA | 0.8123 | 0.6060 | 1.4014 | 1.4103 | 1.5492 | 1.3564 | 0.6178 | 0.7788 | 0.8526 | NA | 0.3667 | 0.9155 | 2.8388 | 1.2886 | 0.8574 | 0.7521 | 1.3005 | NA | 1.4060 | 0.6461 | 1.3375 | 0.6275 | 0.5475 | 2.6588 | 0.4220 |
| BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ | NA | NA | NA | 0.6551 | 0.8032 | 0.8426 | 0.5569 | 1.1658 | 0.9726 | 1.2289 | 1.3479 | 0.9279 | 1.1848 | 1.2194 | 1.0161 | 1.1310 | 0.9626 | 1.0581 | 1.2916 | 0.8519 | 1.0790 | 1.0042 | 0.8923 | 0.9842 | 0.9800 | 0.9628 | 0.9169 | 1.0429 | 1.0700 | 0.9560 | 0.9091 | 1.1294 | 0.8818 | 0.9685 |
| BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+ | NA | NA | NA | 0.6663 | 0.4897 | 0.8445 | 0.3971 | 1.8588 | 1.3152 | 1.7520 | 1.3493 | 1.1149 | 1.0597 | 1.1908 | 0.9360 | 1.4564 | 1.1420 | 0.7861 | 1.1832 | 0.6209 | 1.1686 | 0.7878 | 0.9555 | 1.0129 | 1.0641 | 0.8675 | 0.9706 | 1.0248 | 1.1078 | 0.9439 | 1.0723 | 0.9170 | 0.8754 | 0.9124 |
| BUTYRYLCARNITINE (*) (M+H)+ | NA | NA | NA | 0.5890 | 0.4314 | 0.7252 | 0.6441 | 0.8828 | 0.6916 | 0.9519 | 0.9442 | 0.8085 | 1.5998 | 0.5366 | 0.8783 | 0.2540 | 0.5458 | 0.5529 | 1.0968 | 2.0741 | 1.9257 | 0.6366 | 1.1094 | 1.5005 | 0.6954 | 1.0823 | 0.6447 | 1.0382 | 0.6412 | 0.9641 | 1.1844 | 0.8947 | 0.9337 | 1.2629 |
| CAFFEINE (M+NA)+ | NA | NA | NA | 2.8738 | 2.6900 | NA | 0.2422 | 0.5718 | NA | 0.9517 | 1.6391 | 0.8143 | 0.3709 | 0.1133 | 1.0334 | 0.9817 | 0.6326 | 1.1743 | 0.7193 | 1.2388 | 0.2715 | 1.0056 | 1.5427 | 1.6673 | 0.9987 | 1.4087 | 0.6987 | 1.4530 | 0.5915 | 0.4400 | 0.5941 | 0.9049 | NA | 1.0790 |
| CARNITINE (M+H)+ | NA | NA | NA | 0.0267 | 0.6420 | 0.0560 | 1.0798 | 0.9207 | 0.2646 | 0.1081 | 0.0141 | 0.2094 | 0.6592 | 0.5170 | 0.3478 | 1.3035 | 1.3432 | 1.0788 | 0.3422 | 0.5063 | 1.7736 | 1.4486 | 0.4518 | 0.5549 | 2.0507 | 1.4391 | 1.3258 | 0.3813 | 1.3279 | 0.9387 | 1.1615 | 1.1342 | 0.8194 | 0.4840 |
| CHOLESTEROL (M+H)+[-H2O] | NA | NA | NA | 0.9314 | 1.0533 | 0.9794 | 1.0049 | 1.0810 | 0.7871 | 0.8530 | 0.8134 | 0.8824 | 1.0641 | 1.0131 | 0.8872 | 1.3961 | 1.1191 | 1.0968 | 0.9014 | 1.0324 | 0.9524 | 0.9742 | 0.8551 | 0.9306 | 1.0833 | 1.0667 | 0.9993 | 0.9306 | 1.1123 | 1.1358 | 0.9126 | 0.9897 | 1.0106 | 1.1167 |
| CHOLINE M+ | NA | NA | NA | NA | 0.7332 | 0.4272 | 1.2230 | 0.9603 | 1.8756 | NA | NA | 1.8589 | NA | NA | 1.6136 | 0.6738 | 0.8455 | NA | 0.6938 | 1.1043 | 0.4760 | 0.6180 | 0.6355 | 1.3232 | 0.9044 | 0.8900 | 0.9138 | 1.1720 | 0.7599 | 1.0308 | 0.8994 | 1.2681 | 0.5954 | 1.1158 |
| CHOLINE PHOSPHATE (M+H)+ | NA | NA | NA | 1.1865 | 0.8959 | 0.5951 | 0.3953 | 1.2552 | 0.8545 | 0.8336 | 0.4295 | 1.3414 | 1.3327 | 0.8361 | 1.3828 | 0.6338 | 1.1517 | 0.4722 | 2.3301 | 1.8445 | 0.7640 | 0.6671 | 1.3866 | 0.7698 | 1.1195 | 0.8420 | 0.6600 | 1.0105 | 0.7266 | 0.6639 | 1.0411 | 0.9304 | 1.4348 | 0.9668 |
| CITRIC ACID (M+NA)+ | NA | NA | NA | 1.1214 | 0.9153 | 1.1958 | 0.9054 | 1.2000 | 0.8859 | 1.5854 | 0.8522 | 1.4317 | 1.0268 | 1.1096 | 0.9091 | 0.9577 | 1.1715 | 0.9024 | 1.4699 | 0.7527 | 0.9507 | 0.7431 | 0.9607 | 1.0116 | 1.0095 | 0.9323 | 1.0027 | 0.7718 | 1.0719 | 0.8859 | 1.1298 | 0.8653 | 1.6484 | 0.9951 |
| CREATINE (M+H)+ | NA | NA | NA | 0.4110 | 1.4294 | 1.1736 | 1.0456 | 1.2927 | NA | 0.1581 | NA | 0.9854 | 1.2915 | 1.9189 | 1.6041 | 0.6352 | 0.8709 | 0.4686 | 0.8226 | 0.6065 | 1.4027 | 1.7374 | 0.8500 | 0.9612 | 1.1366 | 1.3325 | 0.6557 | 0.5588 | 1.1608 | 1.4526 | 0.6299 | 0.7956 | 2.6006 | 0.6262 |
| CREATININE (M+H)+ | NA | NA | NA | 3.1516 | 3.5406 | 0.6075 | 0.6453 | 0.7303 | 0.0384 | NA | 0.3527 | 0.7043 | 1.0362 | 0.0214 | 0.0378 | 1.3479 | 0.6191 | 0.4966 | 0.5062 | 0.9908 | 1.6741 | 0.6084 | 0.6499 | 2.3116 | 0.8132 | 0.8787 | 1.5505 | 0.5693 | 0.8547 | 1.2172 | 1.1815 | 1.0198 | 0.4582 | 1.4355 |
| CYSTATHIONINE (M+H)+ | NA | NA | NA | 1.2223 | 0.9373 | 0.8225 | 0.6121 | 1.0051 | 0.6049 | 1.0852 | 1.1705 | 0.9578 | 0.8971 | 1.3193 | 1.4533 | NA | 0.9205 | 0.9116 | 1.3318 | 0.9200 | 1.0560 | 0.7393 | 1.1481 | 0.7987 | 1.1621 | 1.1499 | 0.7967 | 1.0369 | 1.0246 | 0.9767 | 0.9788 | 0.9027 | 1.2625 | 0.9137 |
| CYSTEIC ACID (M+H)+ | NA | NA | NA | 0.3755 | 1.0271 | 0.6684 | 0.5361 | 0.9705 | NA | NA | NA | 1.9848 | 1.2868 | 1.7949 | 2.0400 | NA | 0.7284 | 0.5620 | 1.0285 | 0.8488 | 0.6670 | 1.7504 | 1.1375 | 0.7138 | 0.9475 | 1.2747 | 0.4837 | 1.0611 | 0.3499 | 0.8977 | 0.6344 | 0.7659 | 1.5256 | 0.5103 |
| CYTIDINE 5^-DIPHOSPHOCHOLINE (M+K)+ | NA | NA | NA | 2.8433 | 0.6502 | 0.7761 | 0.4362 | 1.2362 | 0.5424 | 1.3769 | 0.9200 | 1.8566 | 0.8725 | NA | 0.8971 | 1.2446 | 1.0033 | 1.3221 | 0.8055 | 0.4263 | 1.1986 | 0.5163 | 1.0590 | 0.5527 | 1.0331 | 0.8910 | 0.5326 | 1.2083 | 0.4676 | 0.9783 | 1.4037 | 0.7869 | 1.2280 | 1.1432 |
| DECANOYLCARNITINE (*) (M+H)+ | NA | NA | NA | 0.4629 | 0.4615 | 0.6870 | 0.9092 | 0.3442 | 1.9096 | 1.6751 | 1.1024 | 1.4107 | 1.0685 | 0.4304 | 1.4461 | 0.7744 | 0.4369 | 0.6876 | 2.0422 | 2.9975 | 0.7916 | 0.6896 | 0.7426 | 1.2051 | 0.6861 | 0.7531 | 0.8648 | 1.3379 | 0.5700 | 0.8092 | 0.9988 | 1.2183 | 0.9994 | 0.9889 |
| DECENOYLCARNITINE (*) (M+H)+ | NA | NA | NA | 0.7575 | 0.9081 | 0.6107 | 1.0821 | 0.4913 | 1.5515 | 0.9875 | 0.5491 | 1.0588 | 0.9379 | 0.1304 | 0.9933 | 0.5317 | 0.9965 | 0.9126 | 0.6258 | 1.8956 | 1.4223 | 0.7380 | 0.8813 | 1.1592 | 0.6329 | 0.9702 | 1.2853 | 1.4829 | 0.6605 | 0.6899 | 0.9361 | 1.0610 | 0.7718 | 1.0376 |
| DODECENOYLCARNITINE (*) II M+ | NA | NA | NA | 1.8688 | 0.1567 | 1.9352 | 1.0844 | 0.3890 | 1.1710 | 0.5745 | 0.1604 | 1.5650 | 0.4110 | 0.1900 | 0.6634 | 0.0978 | 1.2784 | 0.7972 | 0.5363 | 0.8779 | 5.1872 | 0.3884 | 1.6565 | 1.2030 | 0.8642 | 0.9448 | 1.2509 | 0.6936 | 0.9086 | 0.6119 | 1.2631 | 0.6099 | 0.7355 | 0.6151 |
| EDTA (M+NA)+ | NA | NA | NA | 1.0546 | 1.0026 | 1.3178 | 1.3357 | 1.2083 | 0.9833 | 0.0222 | 0.4139 | 1.2730 | 1.2105 | 0.9052 | 0.9822 | 1.0578 | 0.9187 | 0.8944 | 1.1841 | 0.9519 | 0.7781 | 0.8912 | 1.2049 | 1.1125 | 0.9257 | 1.1176 | 0.9266 | 1.0063 | 0.7941 | 0.7383 | 1.0699 | 0.9022 | 0.9942 | 1.0178 |
| ELAIDIC ACID (M+H)+ | NA | NA | NA | 1.3436 | 0.1995 | 1.5650 | 1.1578 | 1.1755 | 0.8520 | 1.4601 | 0.6216 | 1.6615 | 0.7268 | 1.7222 | 1.0167 | 0.4651 | 1.2676 | 1.0730 | 0.9781 | 0.5849 | 1.0123 | 0.7377 | 1.3512 | 0.9384 | 1.3027 | 0.7161 | 1.0670 | 0.7144 | 1.2215 | 0.7909 | 1.3144 | 0.6634 | 1.3662 | 0.9708 |
| EPIANDROSTERONE (M+H)+[-H2O] | NA | NA | NA | NA | NA | NA | NA | 0.5730 | 0.4790 | NA | NA | 1.0134 | 0.6868 | NA | 0.2799 | 0.5021 | 0.9792 | 0.7763 | 1.2577 | 0.4524 | 0.1913 | 0.4260 | 1.1177 | 2.9491 | 0.5064 | 0.5170 | 1.9671 | 0.9156 | 1.0127 | 1.5502 | 1.0594 | 1.1265 | 0.2265 | 1.1583 |
| EPIBRASSINOLIDE [ISTD] (M+NA)+ | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 1.6052 | 1.5533 | NA | NA | 0.8273 | 0.9993 | NA | 0.0530 | 0.1231 | 1.8198 | 0.9691 | 0.7781 | 1.0377 | 0.8560 | 1.2652 | 0.8228 | 0.4635 | 1.0557 | 1.0295 | 1.1100 | 1.0970 | NA | 1.0485 |
| GAMMA-LINOLENIC ACID (M+NA)+ | NA | NA | NA | 1.0708 | 0.2572 | 1.6016 | 0.9345 | 1.2053 | 0.6027 | 4.1214 | 1.9426 | 1.0743 | 1.0074 | 1.7175 | 0.8621 | 0.6192 | 1.1434 | 1.0840 | 0.9014 | 0.6274 | 1.3206 | 0.8300 | 1.5320 | 0.8296 | 1.0194 | 0.7273 | 1.3148 | 0.8545 | 1.0226 | 0.9128 | 1.0438 | 0.5514 | 1.7566 | 1.0367 |
| GLUCOSE (2M+NA)+ | NA | NA | NA | 0.8247 | 0.7419 | 0.2534 | 0.6829 | 0.5620 | 0.5700 | NA | NA | 2.1144 | 0.7550 | NA | 0.9206 | 0.8543 | 1.6620 | NA | 1.1870 | 1.1995 | 0.4143 | 0.7107 | 0.6362 | 0.5883 | 1.3713 | 3.2887 | 0.5826 | 0.5620 | 0.9778 | 0.3468 | 0.7948 | 0.7730 | 0.9722 | 0.5032 |
| GLUCOSE (M+NA)+ | NA | NA | NA | 0.7915 | 0.9684 | 0.4817 | 0.4234 | 1.0875 | 0.7197 | 0.4697 | 0.5200 | 1.1436 | 0.8251 | 2.4857 | 1.9341 | 1.0614 | 1.1522 | 0.3736 | 1.4435 | 1.1091 | 0.7848 | 0.9232 | 0.8297 | 1.0022 | 1.3701 | 1.5534 | 0.8252 | 0.7699 | 1.1964 | 0.6400 | 0.8003 | 0.8638 | 1.1961 | 0.6852 |
| GLUTARYLCARNITINE (*) (M+H)+ | NA | NA | NA | NA | NA | NA | NA | 0.2850 | NA | NA | NA | 1.3501 | 2.0954 | 2.1970 | 0.7086 | NA | 0.9998 | 0.3620 | NA | NA | 0.6289 | 0.6985 | 0.9711 | NA | 1.4038 | 0.9287 | NA | 0.7417 | 0.4549 | 0.9442 | 0.3793 | 0.8310 | 1.0261 | 1.6608 |
| GLYCEROL MYRISTATE (M+NA)+ | NA | NA | NA | NA | NA | NA | NA | 1.1347 | NA | 1.5643 | 1.3254 | 0.4586 | 1.0058 | 1.4051 | 1.1884 | NA | 0.7168 | 0.6842 | NA | NA | 1.8007 | 0.9796 | 1.0635 | NA | 1.1211 | 0.8928 | NA | 0.9853 | 0.7286 | NA | 1.3775 | 1.1237 | NA | 0.6293 |
| GLYCOCHENODEOXYCHOLIC ACID (M+H)+[-H2O] | NA | NA | NA | NA | NA | 0.3900 | 0.8321 | 0.1918 | 0.4691 | 0.0320 | 0.0235 | 0.7796 | 0.7058 | 0.0161 | 0.0336 | NA | 0.3598 | 0.0660 | NA | 0.3815 | 0.8042 | 0.8672 | 1.0951 | 4.0871 | 0.7477 | 0.3439 | 2.6987 | 0.6297 | 0.2686 | 0.1224 | 0.8257 | 1.7476 | 3.8039 | 1.2048 |
| GLYCOCHOLIC ACID (M+H)+[-H2O] | NA | NA | NA | NA | 2.1182 | 0.0585 | 0.6675 | 0.5022 | 0.6347 | NA | 2.9122 | 0.3297 | 0.9927 | 0.5671 | 0.6321 | NA | 1.1751 | 0.6274 | 1.2957 | 0.5590 | 0.4583 | 0.6980 | 1.7075 | 1.1298 | 0.8537 | 1.3867 | 1.2493 | 1.3902 | 1.2588 | 0.9620 | 0.5969 | 0.8390 | 3.2147 | 0.6466 |
| GUANINE (M+H)+ | NA | NA | NA | 0.7193 | 1.5797 | 0.0563 | 1.0496 | 0.3156 | 0.6758 | 0.7525 | 1.0585 | 0.8915 | 1.1780 | 0.6904 | 0.8382 | 0.8759 | 1.0616 | 0.8244 | 0.7902 | 1.0238 | 0.7262 | 1.3401 | 0.9326 | 1.0151 | 0.9804 | 1.0897 | 0.9335 | 1.1882 | 0.8864 | 1.0548 | 0.8494 | 1.2619 | 0.8414 | 1.0371 |
| HEXANOYLCARNITINE (*) M+ | NA | NA | NA | 2.0446 | 0.5672 | 1.1798 | 0.8952 | 0.4156 | 0.8005 | 0.8077 | 0.3294 | 1.3623 | 0.7884 | 0.4337 | 0.8266 | 0.2910 | 1.0261 | 0.6842 | 0.6580 | 0.9780 | 5.9333 | 0.5615 | 1.3643 | 0.9194 | 0.8819 | 0.8245 | 0.9512 | 0.8815 | 0.7975 | 0.6360 | 1.0681 | 0.5984 | 0.8269 | 0.7901 |
| HOMOGENTISIC ACID (M+H)+ | NA | NA | NA | 1.8900 | 0.4677 | 3.9968 | 0.3609 | 0.7927 | 0.5196 | 0.5834 | 0.5016 | 1.8821 | 1.0452 | 2.1987 | 0.7602 | 1.0450 | 1.2838 | 0.7383 | 0.6324 | 0.4423 | 0.9637 | 0.5721 | 1.1808 | 0.8363 | 1.3981 | 1.0611 | 0.7108 | 0.8391 | 1.1295 | 0.8635 | 1.1632 | 0.6881 | 0.9697 | 0.8806 |
| HOMOVANILLIC ACID (M+H)+ | NA | NA | NA | NA | NA | NA | 0.3542 | NA | 0.4212 | 1.8729 | 0.9094 | 0.7543 | 0.9741 | 0.2422 | 0.6457 | NA | 0.7564 | 0.9104 | NA | 0.6613 | 0.6479 | 0.6558 | 0.7096 | 0.5945 | 0.6185 | 0.6589 | 20.9202 | 0.7600 | 1.1794 | 1.3746 | 0.9375 | 0.6390 | 0.7313 | 0.5927 |
| HYPOXANTHINE (M+H)+ | NA | NA | NA | 1.0440 | NA | 1.7241 | 0.9910 | 0.9898 | NA | 0.8495 | 0.7455 | 1.1297 | 0.6668 | 0.9884 | 0.5378 | 0.5715 | 0.9270 | 0.6469 | 0.9914 | 0.8298 | 0.8880 | 0.5311 | 2.1717 | 0.5255 | 0.8766 | 0.8533 | 0.9959 | 0.9095 | 0.7244 | 0.8360 | 1.5608 | 0.7056 | 0.7948 | 0.7917 |
| ISO-BUTYRYLCARNITINE (*) (M+H)+ | NA | NA | NA | 0.7741 | 0.8629 | 0.4251 | 0.4198 | 0.4357 | 0.5902 | 0.4165 | 0.4118 | 1.0030 | 1.7383 | 0.5808 | 0.8731 | 0.5516 | 0.7755 | 0.8502 | 0.8616 | 1.4648 | 1.8046 | 0.9520 | 1.2127 | 1.4148 | 0.8147 | 0.8164 | 0.9110 | 1.4091 | 0.7600 | 1.2892 | 1.0022 | 0.8027 | 1.2883 | 0.7355 |
| ISOLEUCINE (M+H)+ | NA | NA | NA | 0.8918 | 1.2134 | 0.8883 | 0.9279 | 0.8972 | 1.0756 | 1.3213 | 1.2384 | 1.3227 | 1.5057 | 1.4858 | 1.2190 | 0.5054 | 0.7096 | 0.9859 | 1.1192 | 0.8831 | 1.1108 | 0.7283 | 1.0277 | 0.9186 | 1.1876 | 0.9586 | 0.9553 | 0.9366 | 0.9892 | 0.6323 | 0.9238 | 1.0318 | 1.2702 | 0.9905 |
| ISOLEUCINE (M+NA)+ | NA | NA | NA | 1.2505 | 1.2417 | 1.4307 | 0.9443 | 0.8186 | 0.8867 | 1.5611 | 0.8532 | 1.2312 | 1.1348 | 1.0000 | 0.9466 | 0.7085 | 0.7967 | 0.8898 | 1.0565 | 0.9272 | 0.9899 | 1.0445 | 1.1236 | 0.9438 | 1.2488 | 0.8590 | 0.9447 | 1.0382 | 0.8531 | 0.8904 | 0.9417 | 0.9458 | 1.4246 | 1.1132 |
| ISOVALERYLCARNITINE (*) (M+H)+ | NA | NA | NA | 0.8638 | 1.1547 | 0.3096 | 0.3420 | 0.7467 | 1.1060 | 0.8227 | 0.7699 | 0.9977 | 1.9515 | 0.4635 | 1.1894 | 0.8122 | 0.6772 | 0.6153 | 0.9842 | 1.3699 | 0.4328 | 0.7686 | 1.1069 | 0.9412 | 0.9519 | 0.6990 | 1.3935 | 1.4341 | 0.6391 | 0.7440 | 1.2465 | 0.9447 | 1.0810 | 1.2884 |
| KYNURENIC ACID (M+H)+ | NA | NA | NA | 0.4847 | 0.3503 | 0.3099 | 0.1888 | 0.4386 | 0.6283 | 0.8584 | 0.9406 | 0.7007 | 0.6600 | NA | 0.5751 | 0.3714 | 0.2943 | 0.3443 | 0.5324 | 0.9766 | 0.2968 | 0.4977 | 0.6398 | 3.6140 | 0.5521 | 0.5675 | 4.0456 | 0.6638 | 3.1759 | 4.6404 | 0.5918 | 0.4776 | 0.8113 | 0.5192 |
| KYNURENINE (M+H)+ | NA | NA | NA | 0.7004 | 1.0396 | 0.7265 | 0.6913 | 0.8108 | 1.8571 | 1.4716 | 1.6920 | 1.2887 | 1.2769 | 1.1567 | 1.4084 | 1.2729 | 0.6654 | 0.7152 | 1.0705 | 1.0259 | 0.6491 | 0.7649 | 1.0655 | 1.0985 | 0.8575 | 0.8819 | 1.0663 | 1.0492 | 1.0704 | 1.3041 | 0.8420 | 1.0596 | 0.9703 | 1.1659 |
| KYNURENINE (M+NA)+ | NA | NA | NA | 0.9407 | 1.1767 | 0.6719 | 0.8685 | 0.8960 | 1.8931 | NA | NA | 2.0624 | 1.6720 | NA | 0.5553 | 1.3143 | 0.8048 | NA | 1.3172 | 1.1827 | 0.7819 | 0.9155 | 1.0602 | 1.0141 | 0.6109 | 0.7900 | 0.9270 | 1.2274 | 0.8274 | 0.6662 | 0.9585 | 1.1556 | 0.8843 | 0.7090 |
| L-ARGININE (M+H)+ | NA | NA | NA | 0.4200 | 2.0317 | 0.4844 | 1.0281 | 0.8686 | 0.6092 | 0.9348 | 0.3250 | 0.5957 | 1.4439 | NA | 0.7677 | 0.8426 | 0.7593 | 0.7484 | 0.9134 | 0.9066 | 1.1768 | 1.0910 | 0.7665 | 1.0008 | 1.0176 | 1.2777 | 1.3069 | 0.9644 | 0.9284 | 1.2729 | 1.0257 | 1.1008 | 1.2092 | 0.6862 |
| L-ARGININE (M+NA)+ | NA | NA | NA | 1.0526 | 1.5640 | 0.3458 | 0.4588 | 1.0563 | 0.6902 | 0.9730 | 0.8122 | 0.8474 | 1.2403 | 0.6977 | 1.0547 | 0.8821 | 0.8145 | 0.9846 | 1.1627 | 0.7147 | 1.3798 | 1.0185 | 0.8999 | 1.2188 | 0.9019 | 1.0365 | 1.0146 | 0.9371 | 1.1170 | 0.9187 | 0.9813 | 1.1395 | 0.9201 | 0.9180 |
| LAUROYLCARNITINE (M+H)+ | NA | NA | NA | 1.1118 | 0.2727 | 0.4006 | 0.4788 | 0.4333 | 1.7761 | NA | 0.2380 | 1.1676 | 0.7782 | 0.1482 | 1.0353 | NA | 0.4200 | 0.6847 | 1.4364 | 0.6660 | 0.2283 | 0.2232 | 0.4049 | 2.1682 | 1.6764 | 1.7107 | 1.2584 | 0.8578 | 0.5641 | 0.8593 | 0.8230 | 1.6110 | 0.4909 | 0.7471 |
| L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ | NA | NA | NA | 1.0413 | 0.9510 | 1.1452 | 0.9612 | 0.9618 | 0.9703 | 1.0705 | 0.9091 | 1.0137 | 0.9543 | 1.0566 | 0.9864 | 0.9518 | 0.9998 | 1.0269 | 0.9886 | 0.9914 | 0.9248 | 0.9558 | 1.0014 | 1.0208 | 1.0233 | 1.0154 | 1.0488 | 0.9769 | 1.0257 | 0.9734 | 1.0188 | 0.9883 | 1.0175 | 0.9910 |
| LYSINE (M+H)+ | NA | NA | NA | 0.8349 | 1.3108 | 0.6521 | 1.0602 | 0.8231 | 0.9848 | 0.7453 | 0.9639 | 0.8905 | 1.1988 | 0.9730 | 1.0565 | 0.8454 | 0.8413 | 0.8405 | 0.9475 | 0.9259 | 0.9383 | 1.2023 | 0.9603 | 1.0300 | 0.8734 | 1.0192 | 1.0331 | 1.0446 | 1.0621 | 1.0543 | 0.9580 | 1.1627 | 0.9576 | 0.8879 |
| METHIONINE (M+H)+ | NA | NA | NA | 0.6469 | 1.4048 | 0.6679 | 1.0350 | 0.6798 | 0.6648 | 0.6363 | 1.0170 | 0.8530 | 1.1545 | 0.6894 | 0.8351 | 0.7910 | 0.9748 | 0.8630 | 0.8723 | 0.9472 | 0.9342 | 1.2248 | 0.8995 | 0.9847 | 0.9313 | 1.0698 | 0.8969 | 1.1267 | 1.0934 | 1.0573 | 0.9577 | 1.1754 | 0.9370 | 0.9756 |
| METHYL BETA-D-GALACTOSIDE (M+NA)+ | NA | NA | NA | 0.6270 | 0.6692 | 0.4593 | 0.7579 | 0.6219 | 0.8895 | 1.8063 | 2.8159 | 0.5507 | 1.0043 | 0.4142 | 0.8261 | NA | 0.6065 | 0.9530 | 0.8671 | 0.3936 | 0.7812 | 0.4941 | 0.9134 | 1.3150 | 0.9650 | 1.0666 | 1.6236 | 1.4282 | 0.9770 | 1.4169 | 0.7658 | 1.2221 | 0.8106 | 0.9970 |
| N-ACETYL-DL-SERINE (M+H)+[-H2O] | NA | NA | NA | 0.9012 | 0.9081 | 0.8966 | 0.7977 | 1.3329 | 0.8628 | 0.8276 | 0.8664 | 1.2474 | 1.1419 | 1.0090 | 0.9887 | 1.0555 | 0.8797 | 1.3588 | 1.2230 | 1.0204 | 0.9375 | 0.7826 | 0.8867 | 0.7460 | 0.9457 | 0.9911 | 1.1454 | 1.0032 | 1.0319 | 0.9503 | 1.0687 | 1.0256 | 0.7458 | 0.9965 |
| N-ACETYL-L-ALANINE (M+NA)+ | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.1708 | 0.6644 | 0.4091 | 0.0786 | NA | 0.9020 | NA | 0.6393 | 0.3091 | NA | NA | 1.0049 | NA | 0.1951 | NA | 0.2014 | 2.8606 | NA | 0.3635 | 1.7107 | 4.2692 | 0.7511 | 0.0585 | NA | 0.2197 |
| NICOTINAMIDE (M+H)+ | NA | NA | NA | NA | 0.4193 | NA | 0.6537 | NA | 0.8040 | NA | NA | 2.2313 | 0.4591 | NA | 0.4406 | 0.6893 | 0.6291 | NA | NA | 0.6737 | 1.1157 | 0.6895 | 2.2434 | 0.6280 | 0.5627 | 0.6413 | 0.5371 | 0.6288 | 0.5895 | 0.6680 | 1.3905 | 2.3134 | 0.6214 | 0.3796 |
| OCTENOYLCARNITINE (*) M+ | NA | NA | NA | 1.0490 | 0.8012 | 1.0540 | 1.1841 | 0.3142 | 0.5862 | 0.3879 | 0.0867 | 0.8588 | 0.5395 | 0.1908 | 0.5523 | 0.2909 | 0.6531 | 0.9268 | 1.7670 | 3.2235 | 0.6421 | 0.5639 | 1.0725 | 2.5686 | 0.5317 | 0.8578 | 1.8216 | 1.3667 | 0.6580 | 1.4156 | 1.0401 | 0.7664 | 1.6211 | 0.7808 |
| OLEIC ACID (M+H)+ | NA | NA | NA | 0.4209 | 0.3325 | NA | 1.0522 | 1.3873 | 0.8094 | 1.4753 | 1.2753 | 0.5851 | 1.5490 | 1.1486 | 0.8849 | NA | 1.1440 | 1.2648 | 1.2063 | 0.5853 | 1.1193 | 0.7916 | 0.8722 | 1.0733 | 0.9823 | 1.3167 | 0.6350 | 1.0543 | 0.9634 | 0.8031 | 0.9270 | 0.8865 | 1.2169 | 0.8085 |
| OLEIC ACID (M+NA)+ | NA | NA | NA | 1.0812 | 0.9614 | 1.4633 | 1.2720 | 0.8481 | 0.3203 | 1.3702 | 1.0463 | 0.9361 | 0.9076 | 1.4497 | 0.8627 | 1.3750 | 0.9913 | 1.2183 | 1.4594 | 0.9089 | 1.1977 | 0.7602 | 0.9105 | 1.0172 | 1.0653 | 0.9696 | 1.0001 | 0.9426 | 1.1417 | 1.1643 | 1.0850 | 0.8157 | 1.2478 | 0.9955 |
| OLEOYL-GLYCEROL (M+H)+ | NA | NA | NA | NA | 0.3744 | NA | 0.4132 | 0.8154 | 0.5063 | NA | NA | 1.2917 | 1.6740 | NA | 0.7468 | NA | 0.4937 | NA | 1.3993 | 1.0536 | 0.7327 | 0.7335 | 1.1853 | 1.5089 | 0.6268 | 0.9987 | 1.4569 | 0.9157 | 0.7038 | 0.6660 | 0.9203 | 1.2406 | 0.5039 | 0.8763 |
| OLEOYL-GLYCEROL (M+NA)+ | NA | NA | NA | 0.6966 | 0.3521 | 0.4332 | 0.3130 | 0.7901 | 0.6442 | 1.2913 | 2.1854 | 1.1682 | 1.3235 | 2.8961 | 0.8142 | 0.6414 | 0.6344 | 0.8438 | 1.4734 | 1.1642 | 0.6886 | 0.5430 | 1.4108 | 0.7741 | 0.7000 | 0.9028 | 1.6987 | 1.4271 | 0.5797 | 0.5813 | 0.9573 | 0.9884 | 1.1695 | 1.1229 |
| ORNITHINE (M+H)+ | NA | NA | NA | 0.6982 | 0.9661 | 0.6100 | 0.9329 | 0.9582 | 1.1495 | 0.8021 | 0.9640 | 0.9211 | 1.2344 | 1.1741 | 1.1616 | 0.8924 | 0.8371 | 0.8357 | 0.8938 | 0.8486 | 0.8678 | 1.0074 | 0.9235 | 1.0083 | 0.7483 | 0.9336 | 1.1603 | 1.1636 | 1.0004 | 1.0284 | 1.0081 | 1.1997 | 0.7876 | 1.0589 |
| P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (2M+H)+ | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.0248 | NA | NA | NA | 2.3324 | NA | 0.0043 | 0.2324 | NA | NA | NA | NA | 0.6096 | NA | 1.1147 | 0.0088 | 0.2243 | 5.7739 | 0.0503 | 1.2233 | 0.6858 | 0.6658 | 0.0725 | 0.7332 |
| P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+H)+ | NA | NA | NA | NA | 0.0348 | NA | NA | 0.0373 | NA | NA | 0.1319 | NA | NA | NA | 2.9669 | NA | 0.0481 | 0.5122 | NA | 0.0178 | 0.0206 | NA | 0.7682 | 0.0103 | 1.3493 | 0.0429 | 0.4969 | 3.5927 | 0.2289 | 1.7271 | 1.2933 | 1.3555 | 0.3022 | 0.8163 |
| P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+NA)+ | NA | NA | NA | NA | 0.0643 | NA | NA | 0.0793 | NA | NA | 0.3096 | NA | NA | NA | 2.9784 | NA | 0.1138 | 0.9190 | NA | 0.0390 | 0.0351 | NA | 0.5479 | 0.0113 | 1.8762 | 0.0621 | 1.1173 | 1.4304 | 0.2888 | 1.6019 | 2.0983 | 1.7508 | 0.6268 | 1.1927 |
| PANTOTHENIC ACID (M+H)+ | NA | NA | NA | 0.5208 | 0.5027 | 0.4765 | 0.6511 | 0.6628 | 0.5562 | 1.4207 | 1.3594 | 1.9606 | 1.2320 | 0.7031 | 1.1137 | 0.5501 | 0.7843 | 0.6773 | 0.7723 | 0.5568 | 0.5474 | 0.7637 | 1.0082 | 2.4685 | 0.5948 | 0.8277 | 1.5233 | 0.8997 | 1.0712 | 1.5729 | 1.1393 | 0.8765 | 1.0481 | 0.7555 |
| PANTOTHENIC ACID (M+NA)+ | NA | NA | NA | 0.5384 | 0.4306 | 0.5146 | 0.7036 | 0.6108 | 0.6954 | 1.5225 | 1.4226 | 2.5640 | 1.4263 | 0.7137 | 1.4049 | 0.5438 | 0.9048 | 0.6780 | 0.8844 | 0.6466 | 0.5292 | 0.7913 | 1.2222 | 0.8866 | 0.6889 | 0.8885 | 0.6701 | 1.0347 | 1.1753 | 0.7721 | 1.3567 | 0.9434 | 1.2269 | 0.8510 |
| PHENYLALANINE (M+H)+ | NA | NA | NA | 1.7835 | 1.2044 | 0.4269 | 0.3600 | 0.5021 | 0.3034 | 0.4695 | 7.5518 | 0.8519 | 0.8763 | 2.0813 | 0.7381 | 0.3821 | 1.3125 | 0.3540 | 1.1472 | 1.0559 | 0.8936 | 1.1668 | 0.9311 | 0.8591 | 1.4203 | 0.8418 | 1.0516 | 1.2923 | 0.6999 | 0.7991 | 1.0659 | 0.7548 | 1.2132 | 0.7655 |
| PIPECOLIC ACID (M+H)+ | NA | NA | NA | 0.8656 | 1.0155 | 0.9403 | 0.8620 | 0.9844 | 0.9115 | 0.9722 | 1.6082 | 1.0704 | 0.9839 | 0.3795 | 0.9651 | 0.7865 | 0.8569 | 0.6018 | 0.5141 | 0.8161 | 0.9522 | 1.0069 | 1.0478 | 1.3610 | 1.0168 | 1.0736 | 0.9536 | 0.9513 | 0.7607 | 0.7933 | 1.0749 | 1.2370 | 0.4666 | 0.9191 |
| PROLINE (M+H)+ | NA | NA | NA | 1.2013 | 2.0787 | 0.6208 | 0.8116 | 2.2148 | 0.9949 | NA | NA | 0.6189 | 0.4267 | NA | 1.9079 | 1.1031 | 1.1568 | NA | 1.2119 | 0.9515 | 0.9453 | 1.0772 | 0.6575 | 1.0069 | 0.8660 | 1.2388 | 0.9394 | 0.7548 | 1.2005 | 0.6345 | 0.7689 | 1.1236 | 0.6648 | 0.9340 |
| PROPIONYLCARNITINE (*) (M+H)+ | NA | NA | NA | 1.8155 | 2.6374 | 1.0761 | 1.5598 | 0.6006 | 1.2381 | 0.2550 | 0.4333 | 0.4794 | 1.7321 | 0.4544 | 1.2790 | NA | 0.9577 | 0.5685 | 0.8584 | 1.3412 | 1.4760 | 1.3755 | 1.0218 | 1.1021 | 0.4854 | 0.6995 | 1.3150 | 1.7042 | 0.4887 | 0.6092 | 0.9963 | 0.7130 | 1.3142 | 0.7809 |
| S-ADENOSYL-L-HOMOCYSTEINE (M+H)+ | NA | NA | NA | 1.0154 | 0.5050 | NA | NA | 0.9101 | 0.8699 | NA | NA | 1.6030 | 0.7858 | 0.9921 | 0.8209 | 1.4078 | 0.9376 | 1.0964 | 0.5505 | 0.7409 | 0.4579 | 0.6054 | 1.4454 | 1.2359 | 0.9201 | 0.6364 | 0.9861 | 0.6723 | 1.6229 | 1.4744 | 1.2653 | 0.8858 | 1.4926 | 1.1075 |
| SERINE (M+H)+ | NA | NA | NA | NA | NA | NA | NA | 0.4255 | NA | NA | NA | NA | 0.5431 | NA | NA | 0.5082 | NA | NA | 1.9732 | 1.7325 | NA | NA | 1.1337 | 0.6992 | 0.8389 | 1.0218 | 0.9054 | 1.2930 | 0.4111 | 0.9004 | 1.2444 | 0.9022 | NA | 1.6183 |
| SEROTONIN (M+H)+ | NA | NA | NA | NA | NA | NA | NA | 0.6441 | 0.7389 | NA | NA | 1.7130 | 1.2509 | 0.1173 | 0.4134 | 0.9596 | 0.6869 | 1.2921 | NA | 1.2922 | 1.1355 | 0.8769 | 1.0442 | 1.4952 | 0.7608 | 0.8008 | 1.2407 | 1.0077 | 0.9750 | 1.4191 | 1.1505 | 0.9778 | 0.1767 | 1.1352 |
| SEROTONIN (M+NA)+ | NA | NA | NA | NA | 0.3315 | NA | NA | 0.8718 | 0.7487 | NA | NA | 1.6799 | 1.7017 | 0.1977 | 0.6761 | 1.8577 | 0.7858 | 0.7290 | 0.4780 | 1.0243 | 0.7763 | 1.3556 | 1.1054 | 1.6728 | 0.8837 | 0.7556 | 1.0725 | 0.9926 | 1.3655 | 1.4504 | 1.0628 | 0.7766 | 0.3211 | 1.2714 |
| SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+ | NA | NA | NA | 0.4779 | 0.9001 | 0.5830 | 0.5195 | 0.6608 | 0.5581 | 0.5435 | 0.8368 | 0.7908 | 0.9396 | 1.0340 | 0.6230 | 1.5492 | 1.0159 | 1.0833 | 0.8280 | 0.9347 | 1.2119 | 0.9765 | 0.6507 | 0.9526 | 1.1329 | 1.2320 | 0.9269 | 1.2397 | 0.9866 | 0.9409 | 0.8491 | 1.2064 | 0.5873 | 1.2035 |
| SPERMIDINE (M+H)+ | NA | NA | NA | 0.5202 | 0.6966 | 0.6238 | 0.2397 | 1.0062 | 1.1870 | 0.7553 | 0.7410 | 2.7800 | 0.6533 | 1.2462 | 0.9829 | 0.6251 | 1.0255 | 0.7174 | 0.5011 | 0.6360 | 0.6203 | 0.6176 | 1.5931 | 1.0156 | 0.9875 | 0.9593 | 1.1920 | 0.6192 | 0.8495 | 0.3284 | 1.0890 | 1.1737 | 0.8662 | 0.9791 |
| SPERMINE (M+H)+ | NA | NA | NA | NA | 0.2782 | 1.0383 | NA | 0.7900 | 0.4527 | 0.4599 | 0.3306 | 2.7107 | 0.4350 | 0.4526 | 0.8999 | 0.6360 | 0.6389 | 0.4039 | 0.3081 | 0.4850 | 0.4674 | 0.3434 | 2.2511 | 2.8198 | 1.2897 | 1.1041 | 0.9409 | 0.5040 | 0.5152 | 0.2600 | 0.9401 | 0.8681 | 1.0999 | 0.6660 |
| STEAROYLCARNITINE (*) (M+H)+ | NA | NA | NA | 0.9241 | 0.3307 | 1.3250 | 1.3634 | 2.3019 | 1.1594 | 1.1287 | 0.8820 | 1.5459 | 0.8932 | 1.0262 | 1.0978 | 0.4297 | 0.9837 | 0.9047 | 0.9873 | 0.7778 | 0.9513 | 0.7327 | 1.0956 | 1.4082 | 1.1728 | 0.8293 | 0.9348 | 0.9403 | 0.7468 | 0.7165 | 1.1315 | 0.8693 | 0.8538 | 0.9018 |
| SUCROSE (M+NA)+ | NA | NA | NA | 0.3412 | 0.2687 | 0.1465 | NA | 0.4113 | 0.2410 | NA | 1.3842 | 0.8888 | 1.3206 | 0.3594 | 0.6764 | 0.8924 | 4.0820 | 1.1441 | 0.3153 | 0.2679 | 0.2333 | 0.4137 | 0.5717 | 3.4572 | 2.7658 | 0.6391 | 0.9704 | 0.7316 | 1.3771 | 2.6515 | 0.6982 | 0.5830 | 3.1133 | 0.7745 |
| TAUROCHENODEOXYCHOLIC ACID (M+NA)+ | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 1.0054 | 1.3317 | 1.6144 | 0.1607 | 0.3776 | NA | 1.9008 | NA | NA | NA | 2.3621 | 0.8038 | 0.3630 | NA | 0.5819 | 1.3018 | NA | NA | 0.2479 | 0.2013 | 0.6334 | 1.5951 | NA | 0.2872 |
| THEOBROMINE (M+H)+ | NA | NA | NA | 0.6590 | 1.1605 | 0.7215 | 0.2258 | 0.7551 | 0.0726 | 0.6596 | 0.8146 | 1.2247 | 1.3618 | 0.1086 | 0.4578 | 1.8107 | 2.1728 | 1.7417 | 0.8272 | 0.5875 | 0.1703 | 2.2203 | 0.9109 | 0.5657 | 0.6245 | 1.2696 | 1.4538 | 1.0046 | 1.9486 | 0.8962 | 0.7368 | 0.8917 | 0.6940 | 0.5418 |
| THEOPHYLLINE (M+H)+ | NA | NA | NA | 2.6714 | 2.6267 | 0.0925 | 0.4339 | 1.2366 | 0.0552 | 2.2930 | 3.6498 | 1.0220 | 0.4968 | 0.2567 | 0.8010 | 0.8772 | 0.6448 | 1.0794 | 0.8177 | 0.8730 | 0.1447 | 0.9445 | 1.9250 | 1.0104 | 1.2935 | 0.7026 | 1.3561 | 1.4437 | 0.7284 | 0.7729 | 0.9426 | 0.7293 | 0.9429 | 1.4132 |
| THEOPHYLLINE (M+NA)+ | NA | NA | NA | 0.7433 | 0.6665 | NA | 0.9608 | 1.3542 | 0.2644 | 0.3056 | 4.2258 | 2.6858 | 0.5759 | 0.3254 | 0.7309 | 0.4346 | 0.4242 | 1.7088 | 1.1258 | 1.1047 | 0.2789 | 1.0370 | 2.6651 | 0.9221 | 0.8967 | 0.6934 | 0.7067 | 1.0439 | 1.8087 | 0.4838 | 0.8119 | 0.8394 | 1.6229 | 0.8755 |
| THREONINE (M+H)+[-H2O] | NA | NA | NA | 2.1075 | 0.6961 | 0.6940 | 1.2232 | 0.6352 | 0.5605 | NA | 0.7908 | 0.9862 | 1.0514 | 0.1971 | 0.5011 | 1.1525 | 1.2192 | 1.0387 | 0.8747 | 0.7682 | 0.7539 | 1.0057 | 0.7821 | 1.2365 | 0.7972 | 1.0924 | 0.8566 | 1.3418 | 0.8217 | 0.7311 | 0.8908 | 1.3098 | 1.1814 | 0.9665 |
| TRANS-3^-HYDROXYCOTININE (M+H)+ | NA | NA | NA | NA | NA | NA | NA | 0.8616 | 0.8008 | NA | NA | 1.7801 | 0.9666 | NA | 0.5103 | 0.9655 | 1.1972 | 1.7332 | NA | 1.2466 | 0.8428 | 1.0563 | 1.3579 | 0.9846 | 0.8218 | 0.7881 | 0.9577 | 0.7939 | 1.4993 | 1.8062 | 0.9831 | 0.8265 | 0.2337 | 1.0337 |
| TRYPTOPHAN (M+H)+ | NA | NA | NA | 0.8764 | 1.1941 | 0.8367 | 1.1297 | 0.9091 | 0.9912 | 0.9487 | 1.0676 | 0.9640 | 1.2233 | 0.9742 | 1.0379 | 1.1370 | 0.9021 | 0.9453 | 1.0408 | 1.0206 | 0.9071 | 1.1473 | 1.0025 | 0.8982 | 1.0112 | 1.0052 | 0.8608 | 1.0693 | 0.8755 | 1.0544 | 0.9439 | 1.0740 | 0.8805 | 1.0399 |
| TRYPTOPHAN (M+NA)+ | NA | NA | NA | 0.9715 | 1.1815 | 0.9567 | 1.1323 | 0.9524 | 1.0124 | 0.9552 | 0.9939 | 1.0297 | 1.1513 | 0.9736 | 1.0656 | 1.1232 | 0.8699 | 0.9750 | 0.9835 | 1.0089 | 0.9655 | 1.1172 | 1.0406 | 0.8475 | 1.0689 | 1.0064 | 0.8379 | 1.0554 | 0.8345 | 0.9047 | 0.9750 | 1.0628 | 0.8945 | 1.0592 |
| TYROSINE (M+H)+ | NA | NA | NA | 0.9917 | 1.4439 | 0.7347 | 0.8224 | 0.8883 | 1.0378 | 0.7029 | 0.8085 | 0.9334 | 1.3125 | 0.9198 | 0.9750 | 0.8684 | 0.9717 | 0.9137 | 1.0059 | 1.0532 | 0.8891 | 1.1615 | 0.9602 | 0.9196 | 0.9848 | 1.0275 | 0.8992 | 1.1474 | 0.8862 | 0.9768 | 0.9559 | 1.0472 | 0.8897 | 1.0914 |
| TYROSINE (M+NA)+ | NA | NA | NA | 1.2153 | 1.6001 | 0.6021 | 1.1134 | 0.7384 | 0.6485 | 1.8799 | 1.9140 | 0.9582 | 1.0404 | 0.3698 | 0.7485 | 0.6119 | 0.8242 | 1.0529 | 1.4651 | 1.1327 | 0.9717 | 0.8965 | 1.0644 | 0.8573 | 1.2100 | 0.9763 | 0.9299 | 1.2407 | 0.5201 | 0.8777 | 1.0012 | 1.0201 | 0.8331 | 1.0783 |
| URIC ACID (M+H)+ | NA | NA | NA | 1.1773 | 0.9841 | 1.0544 | 0.5495 | 1.5116 | 0.8736 | 0.5336 | 0.5015 | 1.2568 | 1.2968 | 0.8995 | 1.0083 | 1.0271 | 0.8072 | 0.8452 | 1.1085 | 0.9751 | 0.8139 | 0.7317 | 1.4642 | 0.8087 | 0.9736 | 0.7914 | 0.8931 | 1.0184 | 0.7924 | 0.8111 | 1.2171 | 0.9825 | 1.0770 | 1.0731 |
| URIC ACID (M+NA)+ | NA | NA | NA | 1.2117 | 0.9803 | 0.9611 | 0.5420 | 1.0489 | 1.0269 | 0.5944 | 0.6055 | 1.2464 | 1.4163 | 0.4989 | 0.8458 | 0.9140 | 0.7173 | 0.6322 | 1.3342 | 1.0836 | 0.6738 | 0.5777 | 1.4554 | 0.8062 | 1.0607 | 0.7554 | 0.9881 | 1.2310 | 0.5855 | 0.6349 | 1.3690 | 1.0335 | 0.7764 | 1.0594 |
| URIDINE (M+H)+ | NA | NA | NA | NA | 0.4634 | 2.1579 | NA | 1.1016 | 0.6641 | NA | NA | 1.5887 | 1.2247 | NA | 2.0806 | 0.9560 | 0.8024 | NA | 1.1185 | 0.7375 | 1.3069 | 0.7915 | 0.8297 | 0.6178 | 1.7272 | 1.1008 | 0.6912 | 0.5812 | 1.3916 | 0.9900 | 0.9072 | 0.9261 | 0.7288 | 1.2447 |
| URIDINE (M+NA)+ | NA | NA | NA | 0.7519 | 0.7588 | 2.7930 | NA | 0.7390 | 0.8554 | NA | NA | 1.2009 | 1.0667 | 0.7976 | 0.9390 | 1.2419 | 0.9032 | 1.0177 | 1.2162 | 1.0251 | 0.9309 | 0.8206 | 1.2302 | 0.9737 | 1.1891 | 1.0433 | 0.8269 | 0.7371 | 0.8995 | 0.8581 | 0.9948 | 0.9644 | 1.0716 | 1.0391 |
| VALINE (M+H)+ | NA | NA | NA | 0.8551 | 1.1064 | 0.7826 | 0.7637 | 0.8100 | 1.0896 | 0.8412 | 0.8577 | 1.0052 | 1.4198 | 1.4304 | 1.2984 | 0.7548 | 0.7756 | 0.8497 | 1.1193 | 1.0759 | 0.9256 | 1.1615 | 1.0211 | 0.8891 | 0.9857 | 0.9211 | 0.9214 | 1.1244 | 0.8587 | 0.9102 | 0.9509 | 1.0769 | 1.1110 | 1.0799 |
| VALINE (M+NA)+ | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.9442 | 0.7762 | 1.1515 | 1.3520 | 1.0344 | 1.2828 | NA | 0.8431 | 0.8897 | NA | NA | 0.4671 | 1.1352 | 0.9582 | NA | 0.9953 | 0.9805 | NA | 0.8775 | 1.0090 | 1.0524 | 0.9667 | 1.1048 | 0.9539 | 0.9488 |
| ZEATIN [ISTD] (M+H)+ | NA | NA | NA | 1.0655 | 1.0626 | 1.0459 | 1.0365 | 0.9837 | 0.9815 | 1.0273 | 0.9891 | 1.0326 | 1.0192 | 0.9348 | 0.9071 | 1.0814 | 1.0236 | 1.0117 | 0.8622 | 1.0564 | 1.0019 | 1.0330 | 1.0149 | 0.9405 | 1.0156 | 1.0198 | 0.9549 | 0.9728 | 0.9854 | 0.9760 | 1.0028 | 1.0020 | 0.9853 | 1.0187 |
Factors:
| F1 | CT findings:Abnormal only | GOSE:4 | Gender:Male | Injury:1 month |
| F2 | CT findings:Abnormal only | GOSE:4 | Gender:Male | Injury:3 months |
| F3 | CT findings:Abnormal only | GOSE:5 | Gender:Female | Injury:1 month |
| F4 | CT findings:Abnormal only | GOSE:5 | Gender:Male | Injury:1 month |
| F5 | CT findings:Abnormal only | GOSE:5 | Gender:Male | Injury:3 months |
| F6 | CT findings:Abnormal only | GOSE:6 | Gender:Female | Injury:1 month |
| F7 | CT findings:Abnormal only | GOSE:6 | Gender:Female | Injury:3 months |
| F8 | CT findings:Abnormal only | GOSE:6 | Gender:Male | Injury:1 month |
| F9 | CT findings:Abnormal only | GOSE:6 | Gender:Male | Injury:3 months |
| F10 | CT findings:Abnormal only | GOSE:7 | Gender:Female | Injury:1 month |
| F11 | CT findings:Abnormal only | GOSE:7 | Gender:Female | Injury:3 months |
| F12 | CT findings:Abnormal only | GOSE:7 | Gender:Male | Injury:1 month |
| F13 | CT findings:Abnormal only | GOSE:7 | Gender:Male | Injury:3 months |
| F14 | CT findings:Abnormal only | GOSE:8 | Gender:Male | Injury:1 month |
| F15 | CT findings:Abnormal only | GOSE:8 | Gender:Male | Injury:3 months |
| F16 | CT findings:Normal | GOSE:4 | Gender:Male | Injury:3 months |
| F17 | CT findings:Normal | GOSE:5 | Gender:Female | Injury:1 month |
| F18 | CT findings:Normal | GOSE:5 | Gender:Female | Injury:3 months |
| F19 | CT findings:Normal | GOSE:5 | Gender:Male | Injury:1 month |
| F20 | CT findings:Normal | GOSE:5 | Gender:Male | Injury:3 months |
| F21 | CT findings:Normal | GOSE:6 | Gender:Female | Injury:1 month |
| F22 | CT findings:Normal | GOSE:6 | Gender:Female | Injury:3 months |
| F23 | CT findings:Normal | GOSE:6 | Gender:Male | Injury:1 month |
| F24 | CT findings:Normal | GOSE:6 | Gender:Male | Injury:3 months |
| F25 | CT findings:Normal | GOSE:7 | Gender:Female | Injury:1 month |
| F26 | CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months |
| F27 | CT findings:Normal | GOSE:7 | Gender:Male | Injury:1 month |
| F28 | CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months |
| F29 | CT findings:Normal | GOSE:8 | Gender:Female | Injury:1 month |
| F30 | CT findings:Normal | GOSE:8 | Gender:Female | Injury:3 months |
| F31 | CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month |
| F32 | CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months |
| F33 | CT findings:Normal | GOSE:NA | Gender:Female | Injury:1 month |
| F34 | CT findings:Normal | GOSE:NA | Gender:Male | Injury:1 month |
