Data for (Study ST000758)
(Analysis AN001190)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 |
|---|---|---|---|---|---|---|---|---|---|
| 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M-H)- | NA | 0.4948 | 0.6613 | 1.1188 | 2.6199 | NA | NA | 0.9279 | NA |
| 11-DEOXYCORTISOL (CAS# 152-58-9); (M+CL)- | 0.8380 | 1.0040 | 1.2278 | 1.0195 | 0.9214 | 0.9545 | 1.1528 | 0.8420 | NA |
| 11-DEOXYCORTISOL (CAS# 152-58-9); (M+HCOO)- | 0.8630 | 0.9583 | 1.2062 | 1.0259 | 0.9306 | 0.9533 | 1.1306 | 0.8977 | NA |
| 16:0-18:0 PC (CAS# 59403-51-9); (M+CL)- | 0.5460 | 1.0556 | 1.2035 | 1.2977 | 0.8542 | 0.7214 | 1.4697 | 0.5404 | NA |
| 16:0 LYSO PC (CAS# 17364-16-8); (M+CL)- | 1.1653 | 0.6177 | 1.5702 | 1.0611 | 0.6689 | 0.3934 | 1.3390 | 1.1569 | NA |
| 16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)- | 1.2668 | 0.5806 | 1.6334 | 1.1564 | 0.6806 | 0.3606 | 1.4074 | 0.9054 | NA |
| 17ALPHA-HYDROXYPROGESTERONE (CAS# 68-96-2); (M+CL)- | NA | NA | NA | NA | NA | NA | NA | 1.0000 | NA |
| 17ALPHA-HYDROXYPROGESTERONE (CAS# 68-96-2); (M+HCOO)- | 0.7174 | 1.1342 | 1.5858 | 0.8102 | 0.4211 | 0.3450 | 1.8744 | 0.2366 | NA |
| 18:0 LYSO-PE (CAS# 69747-55-3); (M-H)- | 1.0685 | 0.6843 | 1.3641 | 1.1033 | 0.7990 | 0.6011 | 1.3748 | 0.9828 | NA |
| 1-HYDROXY-2-NAPHTHOATE (CAS# 86-48-6); (M-H)- | 0.7164 | 0.8221 | 1.0559 | 1.2346 | 0.6549 | 0.9986 | 1.4169 | 0.9596 | NA |
| 1-METHYLURIC ACID (CAS# 708-79-2); (M-H)- | 1.2941 | 1.1199 | 1.3248 | 0.4681 | 0.9369 | 0.4861 | 1.2930 | 0.3126 | NA |
| 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+HCOO)- | NA | 0.6905 | 1.4049 | 0.7589 | 1.0280 | NA | 0.7427 | 0.8972 | NA |
| 20:0 LYSO PC (CAS# 108341-80-6); (M+CL)- | 0.6667 | NA | 1.3690 | 1.0519 | 0.7473 | NA | 0.8980 | NA | NA |
| 20:0 LYSO PC (CAS# 108341-80-6); (M+HCOO)- | 1.1806 | 0.6979 | 1.4983 | 1.4198 | 0.7765 | 0.4234 | 1.3092 | 0.7193 | NA |
| 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)- | NA | 0.5035 | 0.9455 | 1.1859 | 1.1567 | 0.9202 | 0.9928 | 1.3798 | NA |
| 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+HCOO)- | 0.8827 | 0.8660 | 1.0630 | 1.0699 | 0.9854 | 1.0399 | 1.0099 | 0.9868 | NA |
| 2^-DEOXYINOSINE (CAS# 890-38-0); (M+CL)- | NA | NA | NA | 1.0000 | NA | NA | NA | NA | NA |
| 2-ETHYLHEXANOIC ACID (CAS# 0); (M-H)- | 0.8261 | 0.9062 | 1.0341 | 0.9233 | 0.9466 | 1.0928 | 1.1856 | 0.9558 | NA |
| 2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)- | 1.0309 | 0.5248 | 1.2885 | 0.8324 | 1.2433 | 0.7917 | 1.1713 | 1.1627 | NA |
| 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M-H)- | NA | NA | NA | NA | NA | NA | NA | 1.0000 | NA |
| 2-HYDROXYBUTYRATE (CAS# ); (M-H)- | 0.6155 | 0.8869 | 1.1205 | 1.1753 | 0.7771 | 1.0024 | 1.4810 | 0.8212 | NA |
| 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)- | 0.9533 | 1.0285 | 1.1585 | 1.1545 | 0.9333 | 0.8313 | 1.0903 | 0.8967 | NA |
| 2-METHYLMALEATE (CAS# 498-23-7); (M-H)- | NA | 0.6135 | 0.3622 | NA | 0.6313 | 0.2976 | 2.2409 | NA | NA |
| 3-(2-HYDROXYPHENYL)PROPANOATE (CAS# 495-78-3); (M-H)- | 0.8798 | 0.9475 | 1.1251 | 0.5798 | 0.9403 | 1.0607 | 1.3355 | 0.9246 | NA |
| 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)- | 1.2051 | 0.8955 | 1.1164 | 0.7891 | 0.6734 | 1.1699 | 1.1481 | 0.8752 | NA |
| 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)- | 0.7375 | 0.5228 | 1.2635 | 0.8371 | 1.0292 | 0.9371 | 1.3898 | 1.2880 | NA |
| 3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M-H)- | 0.7091 | 1.0819 | 0.9248 | 0.7746 | 0.5996 | 0.7690 | 0.9195 | 2.1061 | NA |
| 3-HYDROXYBENZOATE (CAS# 99-06-9); (M-H)- | 1.0652 | 0.8448 | 0.9129 | 0.8334 | 0.9417 | 1.3527 | 0.9027 | 1.1073 | NA |
| 3-HYDROXYKYNURENINE (CAS# 2147-61-7); (M-H)- | 1.0000 | NA | NA | NA | NA | NA | NA | NA | NA |
| 3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)- | 1.0142 | NA | NA | NA | 0.9551 | 1.0319 | 1.0191 | 0.8400 | NA |
| 3-METHOXYTYROSINE (CAS# 4214-13-5); (M-H)- | NA | NA | 1.0000 | NA | NA | NA | NA | NA | NA |
| 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)- | 0.9769 | 1.0169 | 1.1280 | 1.1423 | 0.9214 | 0.8274 | 1.0962 | 0.9228 | NA |
| 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)- | 0.9719 | 0.9020 | 1.3130 | 1.1699 | 0.9817 | 0.5007 | 1.1509 | 1.0022 | NA |
| 3-SULFINO-L-ALANINE (CAS# 1115-65-7); (M-H)- | NA | 0.7084 | 1.5299 | 1.3620 | 0.6283 | 0.9319 | 1.1198 | 0.8913 | NA |
| 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M-H)- | NA | NA | NA | 1.0734 | NA | NA | NA | 0.9266 | NA |
| 4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M-H)- | 1.4309 | NA | NA | NA | NA | NA | NA | 0.5691 | NA |
| 4-COUMARATE (CAS# 501-98-4); (M-H)- | 0.9231 | 0.8124 | 0.7485 | 1.0676 | 0.8438 | 1.1384 | 1.2711 | 1.1029 | NA |
| 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M-H)- | 0.9485 | 0.8979 | 0.9807 | 1.2357 | 0.6859 | 1.1668 | 1.2655 | 0.8475 | NA |
| 4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M-H)- | 0.6903 | 1.0618 | 0.9003 | 0.9535 | 0.5740 | 0.7526 | 0.8997 | 2.0452 | NA |
| 4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)- | 1.1450 | 0.6480 | 0.9174 | 0.7482 | 1.0018 | 1.0850 | 1.4447 | 1.0206 | NA |
| 4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M-H)- | 0.8902 | NA | 1.0078 | NA | 0.8236 | NA | 1.2407 | 0.5885 | NA |
| 4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)- | 0.0276 | 0.4579 | 3.4592 | 0.2774 | 0.3180 | 0.8601 | NA | 1.7179 | NA |
| 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)- | 0.0276 | 0.4605 | 3.4579 | 0.2774 | 0.3219 | 0.8592 | NA | 1.7168 | NA |
| 4-NITROPHENOL (CAS# 100-02-7); (M-H)- | 1.2037 | 0.9437 | 1.0063 | 1.0635 | 0.8729 | 0.9306 | 1.1282 | 0.8639 | NA |
| 4-NITROPHENYL PHOSPHATE (CAS# 330-13-2); (M-H)- | NA | NA | NA | NA | NA | NA | 1.0000 | NA | NA |
| 4-PYRIDOXATE (CAS# 82-82-6); (M-H)- | 1.2945 | 0.6584 | 1.6128 | 0.7871 | 0.8884 | 0.8794 | 1.2170 | 0.6929 | NA |
| 4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M-H)- | NA | NA | NA | NA | NA | NA | NA | 1.0000 | NA |
| 5-AMINOPENTANOATE (CAS# 660-88-8); (M-H)- | 1.1454 | 0.5031 | 1.6257 | 0.3468 | 0.6967 | 0.8798 | 1.4935 | 1.1981 | NA |
| 5^-DEOXYADENOSINE (CAS# 4754-39-6); (M+HCOO)- | NA | NA | NA | NA | NA | NA | 1.2207 | 0.7793 | NA |
| 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M-H)- | NA | NA | 1.4164 | NA | 0.6026 | NA | NA | 1.3784 | NA |
| 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M-H)- | 0.4260 | 1.0186 | 1.7898 | 0.7677 | 0.4137 | 0.6579 | 0.8038 | 1.7515 | NA |
| 5^-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)- | 1.1889 | 0.7775 | 0.7216 | 0.6309 | 1.1471 | 1.4845 | 1.2775 | 0.7816 | NA |
| 5^-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)- | 1.3688 | 0.6257 | NA | NA | 0.7538 | 1.1897 | 1.2256 | 0.6961 | NA |
| 5-OXOPROLINE (CAS# 4042-36-8); (M-H)- | 0.9122 | 1.0618 | 1.1501 | 1.2912 | 0.7603 | 0.9151 | 0.9715 | 0.8832 | NA |
| 5-VALEROLACTONE (CAS# 542-28-9); (M+HCOO)- | 1.1790 | 1.2289 | 0.7626 | NA | 1.0035 | 0.8694 | 0.8477 | 1.0388 | NA |
| 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)- | 0.9736 | 0.9037 | 1.3156 | 1.1720 | 0.9835 | 0.4875 | 1.1530 | 1.0040 | NA |
| ADENOSINE 5^-PHOSPHOSULFATE (CAS# 485-84-7); (M-H)- | NA | NA | 1.0000 | NA | NA | NA | NA | NA | NA |
| ADIPIC ACID (CAS# 124-04-9 ); (M-H)- | 0.9769 | 1.0169 | 1.1280 | 1.1423 | 0.9214 | 0.8274 | 1.0962 | 0.9228 | NA |
| ADPGLUCOSE (CAS# ); (M-H)- | 0.9764 | NA | 1.1300 | NA | 0.8752 | 0.9122 | 1.2081 | 0.8012 | NA |
| ALDOSTERONE (CAS# 52-39-1); (M+HCOO)- | 1.0000 | NA | NA | NA | NA | NA | NA | NA | NA |
| ALLANTOIN (CAS# 97-59-6); (M-H)- | 1.0695 | 1.0319 | 1.1770 | 1.0222 | 0.8694 | 0.8349 | 1.0660 | 0.9189 | NA |
| ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O] | 0.7634 | 0.4563 | 1.2998 | 0.7729 | 1.0762 | 0.9566 | 1.3950 | 1.3031 | NA |
| ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M-H)- | NA | 1.0000 | NA | NA | NA | NA | NA | NA | NA |
| ALPHA-HYDROXYISOBUTYRIC ACID (CAS# 594-61-6); (M-H)- | 0.6020 | 1.0534 | 1.0961 | 1.1497 | 0.7601 | 0.9805 | 1.4487 | 0.8033 | NA |
| ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)- | 1.1463 | 1.0830 | 1.1102 | 0.9677 | 1.0268 | 0.9478 | 1.0633 | 0.5328 | NA |
| ARABITOL (CAS# 7643-75-6); (M+CL)- | NA | 0.8443 | NA | NA | NA | 1.1557 | NA | NA | NA |
| ARABITOL (CAS# 7643-75-6); (M+HCOO)- | NA | 0.9533 | 0.8438 | 1.1782 | 0.8579 | NA | 1.0821 | NA | NA |
| ARACHIDIC ACID (CAS# 506-30-9); (M-H)- | 0.9347 | 0.8582 | 1.2572 | 1.2438 | 0.7396 | 0.7200 | 1.4381 | 0.7542 | NA |
| ARACHIDONATE (CAS# 506-32-1); (M-H)- | 0.9917 | 0.8833 | 1.1945 | 0.8703 | 1.0311 | 0.8892 | 1.2891 | 0.8547 | NA |
| ASPARTATE (CAS# 56-84-8); (M-H)- | 0.2086 | NA | 1.9825 | NA | NA | NA | NA | 0.9044 | NA |
| AZELAIC ACID (CAS# 123-99-9); (M-H)- | 0.9406 | 0.8660 | 1.1426 | 1.2771 | 0.8946 | 0.7502 | 1.1576 | 0.9215 | NA |
| BEHENIC ACID (CAS# 112-85-6); (M-H)- | 0.8890 | 0.8420 | 1.0835 | 1.4005 | 0.7977 | 0.7014 | 1.3354 | 0.8982 | NA |
| BENZALDEHYDE (CAS# 100-52-7); (M+HCOO)- | 0.8519 | NA | 0.7810 | NA | NA | NA | 1.2460 | 0.5313 | NA |
| BENZOATE (CAS# 65-85-0); (M-H)- | 0.6874 | 1.0577 | 0.8965 | 0.9495 | 0.6114 | 0.7494 | 0.8948 | 2.0364 | NA |
| BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85-0); (M-H)- | 1.0142 | 0.4190 | 0.9274 | 0.4147 | 2.0270 | 0.5210 | 0.9977 | 1.2872 | NA |
| BETA-MALTOSE (CAS# 69-79-4); (2M+CL)-[-H2O] | 0.8312 | 1.1434 | 0.9951 | 0.7493 | 1.2831 | 0.8156 | 1.1571 | 1.2113 | NA |
| BETA-MALTOSE (CAS# 69-79-4); (M+CL)- | 0.8743 | 0.8636 | 1.2597 | 0.6633 | 1.0002 | 0.9909 | 1.2950 | 0.9632 | NA |
| BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)- | NA | 0.6916 | NA | 1.1897 | NA | 0.8635 | 0.9743 | 1.0913 | NA |
| BIOTIN (CAS# 58-85-5); (M-H)- | 0.8808 | 0.8287 | 0.4203 | 0.6077 | 1.1397 | 0.4184 | 0.2643 | 2.3216 | NA |
| C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+CL)- | 1.0724 | 0.8724 | 0.7913 | 1.3303 | 0.6629 | 0.7979 | 1.2763 | 0.8057 | NA |
| C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+HCOO)- | NA | 1.0697 | 1.5675 | 1.7437 | 0.4802 | 0.4799 | 0.6527 | 0.5439 | NA |
| CAPRYLIC ACID (CAS# 124-07-2); (M-H)- | 0.7488 | 0.7272 | 1.6573 | 1.1198 | 0.8017 | 0.7193 | 1.2140 | 0.9601 | NA |
| CARNOSINE (CAS# 305-84-0); (M-H)- | NA | NA | NA | NA | 0.2234 | NA | NA | 1.7766 | NA |
| CATECHOL (CAS# 120-80-9); (M-H)- | 0.5336 | 1.1520 | 0.4460 | 0.5007 | 0.5711 | NA | NA | 1.7418 | NA |
| CELLOBIOSE (CAS# 528-50-7); (M+CL)- | 0.8743 | 0.8636 | 1.2597 | 0.6633 | 1.0002 | 0.9909 | 1.2950 | 0.9632 | NA |
| CHOLATE (CAS# 81-25-4); (2M-H)- | 1.1061 | 1.5402 | 1.6504 | 0.7378 | 0.2501 | 0.1551 | NA | NA | NA |
| CHOLATE (CAS# 81-25-4); (M+CL)- | 1.6169 | 0.8792 | 2.2067 | 1.4774 | NA | 0.1704 | 0.1177 | 0.1137 | NA |
| CHOLATE (CAS# 81-25-4); (M-H)- | 1.8275 | 0.8908 | 2.1725 | 1.4820 | 0.8331 | 0.2861 | 0.1101 | 0.1557 | NA |
| CINNAMIC ACID (CAS# 140-10-3); (M-H)- | NA | 0.9646 | NA | NA | 1.0997 | 0.9678 | NA | NA | NA |
| CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)- | 0.7510 | 1.0737 | 1.2167 | 1.9089 | 0.5267 | 0.6834 | 1.0719 | 0.6473 | NA |
| CIS-ACONITATE (CAS# 585-84-2); (M-H)- | 1.1222 | 0.6309 | 1.1736 | 1.1383 | 0.5502 | 0.4882 | 1.3602 | 1.4816 | NA |
| CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)- | 0.9768 | 1.0235 | 1.1888 | 1.1409 | 0.8681 | 0.8568 | 1.0352 | 0.8840 | NA |
| CIS-ZEATIN (CAS# 1637-39-4); (M+CL)- | 1.0340 | 0.9854 | 0.9438 | 1.0525 | 0.9202 | 1.1429 | 0.9607 | 0.9529 | NA |
| CIS-ZEATIN (CAS# 1637-39-4); (M-H)- | 1.0814 | 0.9575 | 0.9182 | 1.0749 | 0.9721 | 1.1108 | 0.9894 | 0.9046 | NA |
| CITRAMALATE (CAS# 2306-22-1); (M-H)- | 1.1737 | 0.7754 | 0.9999 | 0.8566 | 0.5722 | 1.0084 | 1.3888 | 1.0751 | NA |
| CITRATE (CAS# 77-92-9); (M-H)- | 0.7908 | 0.5649 | 1.2738 | 1.1522 | 0.4948 | 1.1546 | 1.4296 | 1.0202 | NA |
| CITRULLINE (CAS# 372-75-8); (M-H)- | 0.9350 | 0.8430 | 1.0609 | 0.7413 | 0.8013 | NA | 1.2788 | NA | NA |
| CORTICOSTERONE (CAS# 50-22-6); (M+CL)- | 0.8376 | 1.0039 | 1.2299 | 1.0104 | 0.9210 | 0.9627 | 1.1517 | 0.8425 | NA |
| CORTICOSTERONE (CAS# 50-22-6); (M+HCOO)- | 0.8620 | 0.9641 | 1.2013 | 1.0262 | 0.9298 | 0.9593 | 1.1259 | 0.8967 | NA |
| CORTISOL 21-ACETATE (CAS# 50-03-3); (M+HCOO)- | NA | NA | NA | 1.1638 | NA | NA | NA | 0.8362 | NA |
| CORTISOL (CAS# 50-23-7); (M+CL)- | NA | 0.9781 | NA | 1.4468 | 1.0669 | 0.7541 | NA | NA | NA |
| CORTISOL (CAS# 50-23-7); (M+HCOO)- | 0.6267 | 1.0279 | 0.7283 | 1.3111 | 0.7325 | 1.9583 | 0.7219 | 0.2824 | NA |
| CORTISONE (CAS# 53-06-5); (M+HCOO)- | NA | NA | 0.5872 | 1.4128 | NA | NA | NA | NA | NA |
| CREATINE (CAS# 57-00-1); (M-H)- | 0.7757 | 1.1828 | 1.1861 | 0.7507 | 1.0408 | 1.1052 | NA | NA | NA |
| CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)- | 0.9410 | 0.8665 | 1.1450 | 1.2716 | 0.8949 | 0.7506 | 1.1581 | 0.9227 | NA |
| CYSTATHIONINE (CAS# 56-88-2); (M-H)- | NA | NA | NA | NA | 1.0000 | NA | NA | NA | NA |
| CYTIDINE (CAS# 65-46-3); (M+CL)- | NA | 0.8164 | NA | NA | 0.5782 | 0.9831 | NA | 1.6393 | NA |
| CYTIDINE (CAS# 65-46-3); (M-H)- | 0.9817 | 1.0403 | 0.8883 | 0.9881 | 1.1471 | 0.9869 | 0.9388 | NA | NA |
| D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)- | NA | NA | 0.5467 | NA | NA | 2.0987 | NA | 0.3546 | NA |
| DECANOATE (CAS# 334-48-5); (M-H)- | 1.0450 | 1.0541 | 0.9474 | 1.0376 | 0.8148 | 0.9752 | 0.9710 | 1.0915 | NA |
| DEHYDROASCORBATE (CAS# 490-83-5); (M-H)- | NA | NA | 1.2835 | NA | NA | NA | 0.4329 | NA | NA |
| DEOXYCHOLIC ACID (CAS# 83-44-3); (2M-H)- | 0.2660 | 1.6143 | NA | 1.0598 | NA | NA | NA | NA | NA |
| DEOXYCHOLIC ACID (CAS# 83-44-3); (M+CL)- | 0.6842 | 1.1207 | 2.1036 | 0.7037 | NA | NA | NA | NA | NA |
| DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)- | 0.6147 | 0.9160 | 1.3808 | 0.9932 | 1.2268 | 0.6873 | 1.3893 | 0.2156 | NA |
| DEOXYCYTIDINE (CAS# 951-77-9); (M+CL)- | 0.9166 | 0.6700 | 1.5368 | 0.7059 | 0.8417 | 1.0912 | 1.2837 | 0.8966 | NA |
| DEOXYCYTIDINE (CAS# 951-77-9); (M-H)- | 1.8635 | NA | 0.9344 | 0.5962 | 0.6715 | NA | NA | NA | NA |
| DEOXYURIDINE (CAS# 951-78-0); (M+CL)- | 1.1876 | 0.8169 | 1.0716 | 0.9129 | 1.2883 | 0.7974 | 1.3840 | 0.6206 | NA |
| DEOXYURIDINE (CAS# 951-78-0); (M-H)- | 1.2197 | 0.9832 | 0.9226 | 0.8820 | 1.3628 | 0.8360 | 1.2652 | 0.6256 | NA |
| DEOXYURIDINE (CAS# 951-78-0); (M+HCOO)- | 1.1283 | 0.7078 | 1.0961 | 1.0210 | 1.3921 | 0.6801 | 1.2310 | 0.8338 | NA |
| D-GALACTOSAMINE (CAS# 7535-00-4); (M+HCOO)- | NA | NA | NA | NA | 1.0000 | NA | NA | NA | NA |
| D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M-H)- | NA | 1.0000 | NA | NA | NA | NA | NA | NA | NA |
| DIACETYL (CAS# 431-03-8); (M+HCOO)- | 0.9741 | 0.7353 | 1.1371 | 1.0573 | 0.9258 | 1.1289 | 1.2197 | 0.8051 | NA |
| DIETHYLSTILBESTROL (CAS# 56-53-1); (M-H)- | NA | NA | NA | NA | NA | 1.0000 | NA | NA | NA |
| D-LYXOSE (CAS# 1114-34-7); (M+CL)- | NA | NA | 1.0000 | NA | NA | NA | NA | NA | NA |
| D-LYXOSE (CAS# 1114-34-7); (M-H)- | 0.7964 | 0.4992 | 0.6063 | 0.4133 | 1.0317 | 1.6262 | 1.8220 | 1.3416 | NA |
| D-LYXOSE (CAS# 1114-34-7); (M+HCOO)- | NA | NA | NA | 0.1036 | NA | 1.8964 | NA | NA | NA |
| D-MANNOSAMINE (CAS# 14307-02-9); (M+HCOO)- | NA | NA | NA | NA | 1.0000 | NA | NA | NA | NA |
| DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)- | 0.9196 | 0.8101 | 1.6465 | 0.9871 | 0.7915 | 0.6641 | 1.3832 | 0.7498 | NA |
| D-ORNITHINE (CAS# 348-66-3); (M-H)- | 0.9691 | 0.8452 | 1.2512 | 0.9140 | 0.8388 | 0.9700 | 1.1771 | 1.0027 | NA |
| D-PSICOSE (CAS# 551-68-8); (M+CL)- | 1.0422 | 0.9423 | 1.0861 | 0.8980 | 1.0209 | 0.9630 | 1.0999 | 0.9581 | NA |
| D-TAGATOSE (CAS# 87-81-0); (M+CL)- | 1.0420 | 0.9422 | 1.0860 | 0.8979 | 1.0208 | 0.9639 | 1.0997 | 0.9580 | NA |
| DUMP (CAS# 964-26-1); (M-H)- | 1.1010 | 0.6818 | 1.2443 | NA | 1.0018 | 1.2535 | 1.0340 | NA | NA |
| EDTA (CAS# 60-00-4); (M-H)- | 0.4853 | NA | 1.9097 | 0.8963 | NA | 0.2369 | 0.5593 | 0.7129 | NA |
| ELAIDIC ACID (CAS# 112-79-8); (M-H)- | 0.9766 | 1.0235 | 1.1879 | 1.1413 | 0.8680 | 0.8567 | 1.0350 | 0.8852 | NA |
| EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)- | 1.0871 | 0.9078 | 1.2025 | 0.9552 | 0.8335 | 0.9759 | 1.1895 | 0.8354 | NA |
| EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)- | 1.0949 | 0.9106 | 1.1273 | 0.9851 | 0.8685 | 0.9958 | 1.1332 | 0.8787 | NA |
| ERUCIC ACID (CAS# 112-86-7); (M-H)- | 0.7560 | 0.8577 | 1.1474 | 1.9399 | 0.6124 | 0.6661 | 1.2390 | 0.6762 | NA |
| ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)- | 1.0480 | 1.0513 | 1.0488 | 0.9821 | 0.6084 | 1.2626 | 0.8703 | 1.0711 | NA |
| FERULATE (CAS# 1135-24-6); (M-H)- | NA | NA | NA | NA | 1.0585 | NA | 0.9415 | NA | NA |
| FRUCTOSE (CAS# 57-48-7); (M+CL)- | 1.0420 | 0.9422 | 1.0860 | 0.8979 | 1.0208 | 0.9639 | 1.0997 | 0.9580 | NA |
| FRUCTOSE (CAS# 57-48-7); (M+HCOO)- | 1.1959 | 0.8640 | 1.1237 | 0.8280 | 0.7698 | 1.1324 | 1.1649 | 0.9047 | NA |
| FUMARATE (CAS# 110-17-8); (M-H)- | 1.1642 | NA | NA | NA | NA | 0.8358 | NA | NA | NA |
| GALACTURONIC ACID (CAS# 91510-62-2); (M-H)- | 0.8595 | 0.9621 | 0.7984 | 0.9427 | 0.8996 | 0.9477 | 1.0439 | 1.4428 | NA |
| GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)- | 0.9707 | 0.7328 | 1.1332 | 1.0537 | 0.9226 | 1.1464 | 1.2195 | 0.8034 | NA |
| GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)- | 0.7956 | 1.1271 | 1.1548 | 1.0064 | 1.0680 | 0.9863 | 1.1045 | 0.5523 | NA |
| GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)- | 1.1520 | 0.7980 | 1.3603 | 0.9444 | 0.7860 | 0.9806 | 1.1982 | 0.7243 | NA |
| GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)- | 1.0370 | 0.9157 | 1.2271 | 0.9301 | 0.8349 | 0.9798 | 1.1239 | 0.9301 | NA |
| GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)- | 1.0830 | 0.9164 | 1.1237 | 0.9818 | 0.8833 | 0.9951 | 1.1175 | 0.8937 | NA |
| GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O] | 0.8134 | 0.3350 | 1.1606 | 0.9427 | 0.6217 | 1.0676 | 1.6149 | 1.2868 | NA |
| GLUCONIC ACID (CAS# 526-95-4); (M-H)- | NA | NA | 0.5467 | NA | NA | 2.0987 | NA | 0.3546 | NA |
| GLUCOSE 1-PHOSPHATE (CAS# 59-56-3); (M-H)- | NA | 1.0000 | NA | NA | NA | NA | NA | NA | NA |
| GLUCOSE (CAS# 50-99-7); (2M+CL)-[-H2O] | NA | 0.7551 | NA | 0.7079 | 0.8689 | 1.2500 | 1.4015 | 0.8705 | NA |
| GLUCOSE (CAS# 50-99-7); (2M+HCOO)-[-H2O] | NA | NA | NA | 0.9295 | NA | NA | 1.0705 | NA | NA |
| GLUCOSE (CAS# 50-99-7); (M+CL)- | 1.0420 | 0.9422 | 1.0860 | 0.8979 | 1.0208 | 0.9639 | 1.0997 | 0.9580 | NA |
| GLUCURONIC ACID (CAS# 6556-12-3); (M-H)- | 0.8595 | 0.9621 | 0.7984 | 0.9427 | 0.8996 | 0.9477 | 1.0439 | 1.4428 | NA |
| GLUTAMATE (CAS# 56-86-0); (M-H)- | 1.3366 | 0.9856 | 1.0359 | 0.9484 | 0.7984 | 1.1377 | 1.1145 | 0.7216 | NA |
| GLUTAMINE (CAS# 56-85-9); (M-H)- | 0.8995 | 0.8642 | 1.3364 | 1.1829 | 0.7633 | 0.7356 | 0.8950 | 1.0647 | NA |
| GLUTARATE (CAS# 110-94-1); (M-H)- | 0.9707 | 0.7328 | 1.1332 | 1.0537 | 0.9226 | 1.1464 | 1.2195 | 0.8034 | NA |
| GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O] | 0.7225 | 0.3216 | 1.2183 | 0.7515 | 1.0881 | 0.9515 | 1.1867 | 1.1837 | NA |
| GLYCERATE (CAS# 473-81-4); (M-H)- | 0.9515 | 1.4552 | 0.7650 | 1.0502 | 0.7050 | 0.9999 | 0.7484 | 1.1311 | NA |
| GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)- | 1.0436 | 1.5895 | 0.9606 | 1.0893 | 0.7031 | 1.2733 | 0.5344 | 0.3986 | NA |
| GLYCOCHOLATE (CAS# 475-31-0); (2M-H)- | NA | NA | 1.0000 | NA | NA | NA | NA | NA | NA |
| GLYCOCHOLATE (CAS# 475-31-0); (M-H)- | 0.9952 | 0.7983 | 2.3267 | 1.0102 | 0.6330 | 0.7094 | 0.1838 | 1.0169 | NA |
| GUANINE (CAS# 73-40-5); (M-H)- | NA | NA | 0.7980 | 0.7502 | NA | 1.4518 | NA | NA | NA |
| GUANOSINE 5^-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M-H)- | 0.9692 | NA | 1.1358 | NA | NA | 0.9054 | 0.9896 | NA | NA |
| GUANOSINE 5^-PHOSPHATE (CAS# 85-32-5); (M-H)- | NA | NA | 1.0000 | NA | NA | NA | NA | NA | NA |
| HEPTADECANOATE (CAS# 506-12-7); (M-H)- | 1.1194 | 1.0333 | 1.0852 | 1.2399 | 0.8089 | 0.7979 | 1.1569 | 0.7465 | NA |
| HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)- | 0.7421 | 0.7482 | 0.8104 | 1.7772 | 0.8655 | 0.7347 | 1.3915 | 0.8649 | NA |
| HIPPURATE (CAS# 495-69-2); (M-H)- | 0.8377 | 0.5941 | 1.0066 | 0.5119 | 1.0358 | 1.3343 | 1.5392 | 1.1193 | NA |
| HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)- | 0.9536 | 1.2666 | 0.7737 | 0.8204 | 1.0177 | 1.1332 | 0.9105 | 1.1195 | NA |
| HYPOXANTHINE (CAS# 68-94-0); (M-H)- | 0.7768 | NA | 0.9701 | 1.0253 | NA | 1.0722 | 0.7310 | 1.3214 | NA |
| IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (2M-H)- | 1.1235 | NA | NA | NA | NA | 1.0598 | NA | 0.8167 | NA |
| INDOLE-3-ACETATE (CAS# 87-51-4); (M-H)- | 1.3897 | 1.1105 | 0.8622 | 1.0189 | 0.9533 | 0.7673 | 0.9947 | 1.1042 | NA |
| INOSINE 5^-DIPHOSPHATE (CAS# 86-04-4); (M-H)- | NA | NA | 1.0000 | NA | NA | NA | NA | NA | NA |
| INOSINE 5^-PHOSPHATE (CAS# 131-99-7); (M-H)- | 0.8703 | 1.0062 | 1.1332 | 1.2126 | 0.9114 | 0.8320 | 1.1726 | NA | NA |
| ISOCITRATE (CAS# 320-77-4); (M-H)- | 0.6928 | 0.5210 | 0.9090 | 0.8034 | 0.5547 | 1.2184 | 1.3608 | 1.8144 | NA |
| ISOLEUCINE (CAS# 73-32-5); (M-H)- | 0.7006 | 0.7024 | 1.6557 | 0.7760 | 0.8114 | 0.6686 | 1.3126 | 1.0549 | NA |
| ITACONATE (CAS# 97-65-4); (M-H)- | NA | 1.1591 | 0.6817 | NA | NA | NA | NA | NA | NA |
| JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)- | 0.7740 | 0.7936 | 0.9822 | 0.6627 | 1.3318 | 1.3611 | 1.0187 | 0.9738 | NA |
| KYNURENINE (CAS# 343-65-7); (M-H)- | NA | NA | NA | NA | NA | NA | NA | 1.0000 | NA |
| L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)- | 1.0794 | 0.9287 | 1.0595 | 1.0101 | 0.9001 | 1.0621 | 1.1038 | 0.8546 | NA |
| LACTOSE (CAS# 63-42-3); (M+CL)- | 0.8733 | 0.8626 | 1.2659 | 0.6625 | 0.9990 | 0.9916 | 1.2935 | 0.9620 | NA |
| LACTOSE (CAS# 63-42-3); (M-H)- | 0.6912 | 0.7439 | 0.8005 | 0.6232 | NA | 1.1651 | 1.1546 | 1.4236 | NA |
| L-ARGININE (CAS# 74-79-3); (M-H)- | 0.6124 | 0.3844 | NA | 0.8865 | 0.4157 | 0.5958 | 0.4670 | 2.5269 | NA |
| LAURIC ACID (CAS# 143-07-7); (M-H)- | 0.9654 | 1.1994 | 0.8361 | 0.9867 | 0.9233 | 1.1602 | 0.8320 | 1.0784 | NA |
| LEUCINE (CAS# 328-39-2); (M-H)- | 0.7276 | 0.7484 | 1.7551 | 0.6954 | 0.5765 | 0.7081 | 1.3938 | 1.1181 | NA |
| LEUKOTRIENE B4 (CAS# 71160-24-2); (M-H)- | 0.7707 | 0.5148 | 1.7578 | 1.4757 | 0.6223 | 0.5061 | 1.4837 | 0.7677 | NA |
| L-GULONATE (CAS# 6322-07-2); (M+CL)+[-H2O] | 0.7709 | NA | NA | NA | NA | 1.2291 | NA | NA | NA |
| L-GULONATE (CAS# 6322-07-2); (M-H)- | NA | NA | NA | 0.1130 | NA | 1.8870 | NA | NA | NA |
| L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O] | 1.0690 | 0.6936 | 1.3443 | 1.0584 | 0.6726 | 1.0373 | 1.0344 | 1.0560 | NA |
| L-HISTIDINE (CAS# 71-00-1); (M-H)- | 1.1518 | 0.8663 | 1.2098 | 0.8423 | 0.9187 | 1.1112 | 0.6851 | 1.2265 | NA |
| L-HISTIDINOL (CAS# 4836-52-6); (M-H)- | 0.8540 | 1.4729 | 0.7461 | 0.9582 | 0.6348 | 1.3311 | NA | 1.0397 | NA |
| LIGNOCERIC ACID (CAS# 557-59-5); (M-H)- | 1.0103 | 1.0788 | 0.8388 | 1.4263 | 0.9153 | 0.8907 | 1.1141 | 0.7132 | NA |
| LINOLEATE (CAS# 60-33-3); (M-H)- | 0.8955 | 1.0585 | 0.8736 | 1.0356 | 0.9542 | 1.1146 | 0.9886 | 1.0543 | NA |
| LITHOCHOLIC ACID (CAS# 434-13-9); (M-H)- | 0.7965 | NA | 1.6830 | 0.8402 | NA | NA | NA | NA | NA |
| LITHOCHOLIC ACID (CAS# 434-13-9); (M+HCOO)- | 1.2665 | NA | NA | NA | NA | 0.9649 | 0.7687 | NA | NA |
| L-ORNITHINE (CAS# 70-26-8); (M-H)- | 0.9711 | 0.8469 | 1.2380 | 0.9159 | 0.8405 | 0.9720 | 1.1795 | 1.0048 | NA |
| L-RHAMNOSE (CAS# 10030-85-0); (M+CL)- | NA | 0.4874 | 0.9517 | 1.1916 | 1.1557 | 0.9223 | 0.9982 | 1.3856 | NA |
| L-RHAMNOSE (CAS# 10030-85-0); (M-H)- | NA | NA | NA | NA | NA | 0.7772 | NA | 1.2228 | NA |
| L-RHAMNOSE (CAS# 10030-85-0); (M+HCOO)- | 0.8733 | 0.8762 | 1.0684 | 1.0586 | 0.9750 | 1.0288 | 1.0389 | 0.9764 | NA |
| L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)- | 1.1102 | 0.8793 | 1.1056 | 1.0062 | 0.9130 | 1.0348 | 1.1516 | 0.7849 | NA |
| LYSINE (CAS# 56-87-1); (M-H)- | 1.4775 | 0.7922 | 1.6011 | 0.6598 | 0.7622 | 0.6766 | 0.7998 | 1.2838 | NA |
| MALATE (CAS# 97-67-6); (M-H)- | 0.6885 | 1.0315 | 0.8511 | 1.2933 | 1.0766 | 1.4907 | 0.9542 | 0.5749 | NA |
| MALEIC ACID (CAS# 110-16-7); (M-H)- | NA | 0.6224 | NA | NA | 1.5956 | 1.1209 | 1.1693 | 0.7500 | NA |
| MALTOSE (CAS# 69-79-4); (M+CL)- | 0.8733 | 0.8626 | 1.2659 | 0.6625 | 0.9990 | 0.9916 | 1.2935 | 0.9620 | NA |
| MALTOSE (CAS# 69-79-4); (M+HCOO)- | NA | 0.6916 | NA | 1.1897 | NA | 0.8635 | 0.9743 | 1.0913 | NA |
| MANDELIC ACID (CAS# 611-71-2); (M-H)- | 0.8307 | 0.6498 | 1.4250 | 1.9164 | 0.7349 | 0.7681 | 0.8072 | 0.8664 | NA |
| MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M-H)- | NA | 1.0000 | NA | NA | NA | NA | NA | NA | NA |
| MELIBIOSE (CAS# 585-99-9); (M+CL)- | 0.8733 | 0.8626 | 1.2660 | 0.6625 | 0.9990 | 0.9916 | 1.2935 | 0.9620 | NA |
| MELIBIOSE (CAS# 585-99-9); (M+HCOO)- | NA | 0.6916 | NA | 1.1897 | NA | 0.8635 | 0.9743 | 1.0913 | NA |
| METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)- | 0.9982 | 1.0398 | 1.5306 | 0.7770 | 0.8599 | 0.9201 | 1.2323 | 0.7953 | NA |
| METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCOO)- | 1.2125 | 0.8885 | 1.2882 | 1.0894 | 0.6596 | 0.7351 | 1.1554 | 0.8902 | NA |
| METHYLMALONATE (CAS# 516-05-2); (M-H)- | 0.8048 | 1.0393 | 1.8323 | 1.2609 | 0.9379 | 0.4524 | 1.0755 | 0.6927 | NA |
| MEVALONIC ACID (CAS# 674-26-0); (M-H)- | NA | NA | NA | 1.0000 | NA | NA | NA | NA | NA |
| MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)- | 0.9739 | 1.0138 | 1.1245 | 1.1513 | 0.9330 | 0.8259 | 1.0926 | 0.9135 | NA |
| MYRISTIC ACID (CAS# 544-63-8); (M-H)- | 0.9534 | 0.9790 | 0.8609 | 1.0597 | 0.9811 | 1.0250 | 1.0382 | 1.0918 | NA |
| MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)- | 0.9795 | 1.5692 | 0.9413 | 0.8216 | 0.9487 | 1.1624 | 0.7475 | 0.8178 | NA |
| N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)- | 0.9476 | 0.8387 | 1.2385 | 1.0960 | 0.8276 | 0.8608 | 1.2060 | 0.9368 | NA |
| N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+HCOO)- | NA | 0.8518 | 1.6093 | 0.6981 | 0.8704 | 0.7966 | 0.8107 | 1.3874 | NA |
| N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)- | 0.3270 | 0.7317 | 1.9960 | NA | 0.6181 | 1.3809 | 1.0417 | 1.0966 | NA |
| N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)- | 1.0700 | 0.4254 | 0.9074 | 0.5445 | 0.9691 | 1.4630 | 1.5736 | 1.0652 | NA |
| N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)- | 0.9492 | 0.8398 | 1.2395 | 1.0924 | 0.8259 | 0.8610 | 1.2062 | 0.9383 | NA |
| N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M-H)- | 0.7043 | 0.6797 | 1.1845 | 0.6810 | 0.7545 | 0.9339 | 1.9975 | 0.9743 | NA |
| N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)- | 0.9475 | 0.8393 | 1.2384 | 1.0959 | 0.8275 | 0.8607 | 1.2059 | 0.9367 | NA |
| N-ACETYLGLYCINE (CAS# 543-24-8); (M-H)- | 1.1001 | 0.8457 | 1.3844 | 1.0319 | 0.9830 | 0.7801 | 1.0801 | 0.7992 | NA |
| N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)- | 1.0487 | 0.8430 | 1.0262 | 1.0574 | 0.9262 | 0.9876 | 1.1392 | 0.9610 | NA |
| N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)- | 0.7474 | NA | 1.1916 | 0.7601 | NA | 1.1638 | NA | 1.1438 | NA |
| N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)- | 1.0117 | 0.7141 | 1.2103 | 0.7511 | 0.8653 | 0.8895 | 1.7128 | 0.8247 | NA |
| N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)- | 0.8838 | 0.7339 | 1.3627 | 0.7710 | 0.8023 | 1.0428 | 1.2214 | 1.1296 | NA |
| N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)- | 0.9742 | 0.8791 | 1.2235 | 1.0044 | 0.9170 | 0.8217 | 1.0272 | 1.1348 | NA |
| N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M-H)- | NA | NA | NA | NA | NA | NA | NA | 1.0000 | NA |
| NAPROXEN (CAS# 22204-53-1); (M-H)- | 1.2318 | 0.6855 | 0.6951 | 0.6651 | 0.9201 | 1.3051 | 1.5504 | 1.3278 | NA |
| N-BOC-D-GLUCOSAMINE (CAS# 75251-80-8); (M+HCOO)- | 0.2722 | NA | 3.0910 | 0.0643 | 0.0463 | NA | NA | 1.2631 | NA |
| NERVONIC ACID (CAS# 506-37-6); (M-H)- | 0.6214 | 0.9959 | 0.7506 | 2.3991 | 0.5912 | 0.6824 | 1.2328 | 0.5954 | NA |
| NICOTINATE (CAS# 59-67-6); (M-H)- | NA | NA | NA | NA | NA | 1.1795 | NA | 0.8205 | NA |
| N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)- | 1.3366 | 0.9856 | 1.0359 | 0.9484 | 0.7984 | 1.1377 | 1.1145 | 0.7216 | NA |
| N-OLEOYLGLYCINE (CAS# 2601-90-3); (M-H)- | 1.0870 | NA | 0.8802 | 1.1105 | NA | NA | 0.8565 | NA | NA |
| NONANOATE (CAS# 112-05-0); (M-H)- | 1.1373 | 0.9809 | 1.0305 | NA | NA | NA | 0.9687 | 0.7652 | NA |
| NORLEUCINE (CAS# 327-57-1); (M-H)- | 0.8236 | 0.7443 | 1.7450 | 0.7262 | 0.5683 | 0.7674 | 1.3794 | 1.1019 | NA |
| OLEIC ACID (CAS# 112-80-1); (M-H)- | 0.9755 | 1.0237 | 1.1885 | 1.1402 | 0.8690 | 0.8567 | 1.0355 | 0.8849 | NA |
| OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M-H)- | 0.8921 | 0.8001 | 2.2590 | 0.5727 | 1.0751 | 0.7205 | 0.6410 | 0.6669 | NA |
| O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M-H)+ | NA | NA | 1.0000 | NA | NA | NA | NA | NA | NA |
| O-PHOSPHOSERINE (CAS# 407-41-0); (M-H)- | NA | NA | NA | NA | NA | NA | NA | 1.0000 | NA |
| OROTATE (CAS# 65-86-1); (M-H)- | NA | 1.2372 | NA | NA | NA | NA | NA | 0.7628 | NA |
| OXALOACETATE (CAS# 328-42-7); (M-H)-[-H2O] | 0.9481 | 1.2926 | 0.8318 | 1.0426 | 1.1619 | 0.7673 | 0.9955 | 1.1245 | NA |
| PALATINOSE (CAS# 343336-76-5); (M+CL)- | 0.8743 | 0.8636 | 1.2597 | 0.6633 | 1.0002 | 0.9909 | 1.2950 | 0.9632 | NA |
| PALATINOSE (CAS# 343336-76-5); (M+HCOO)- | NA | 0.6916 | NA | 1.1897 | NA | 0.8635 | 0.9743 | 1.0913 | NA |
| PALMITATE (CAS# 57-10-3); (M-H)- | 0.9940 | 1.1321 | 0.9498 | 1.0174 | 0.9234 | 1.0487 | 0.9355 | 0.9854 | NA |
| PALMITOLEIC ACID (CAS# 373-49-9); (M-H)- | 0.7934 | 0.8618 | 1.5504 | 1.2774 | 0.6521 | 0.6387 | 1.2810 | 0.8528 | NA |
| PANTOTHENATE (CAS# 79-83-4); (M+CL)- | 1.0014 | 0.8434 | 1.8646 | 0.8100 | 0.7102 | 0.9010 | 0.9603 | 0.9012 | NA |
| PANTOTHENATE (CAS# 79-83-4); (M-H)- | 1.1725 | 1.0143 | 1.2597 | 0.7967 | 0.8888 | 1.0097 | 1.0476 | 0.8210 | NA |
| PENICILLAMINE (CAS# 52-67-5); (2M-H)+[-H2] | NA | NA | NA | NA | NA | NA | NA | 1.0000 | NA |
| PENTANOATE (CAS# 109-52-4); (M+HCOO)- | NA | 0.3155 | 1.4335 | 1.0999 | 0.3818 | NA | 1.6380 | NA | NA |
| PHENYL ACETATE (CAS# 122-79-2); (M-H)- | NA | 0.9921 | NA | 0.9740 | NA | NA | 1.0170 | NA | NA |
| PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)- | 1.2051 | 0.8955 | 1.1164 | 0.7891 | 0.6734 | 1.1699 | 1.1481 | 0.8752 | NA |
| PHENYLALANINE (CAS# 63-91-2); (M-H)- | 0.9478 | 0.7480 | 1.4055 | 0.9010 | 0.7854 | 0.9481 | 1.1786 | 1.0412 | NA |
| PHENYLPYRUVATE (CAS# 156-06-9); (M-H)- | 0.5554 | 0.6181 | 0.4996 | NA | 0.3534 | 0.8912 | 1.6932 | 1.0557 | NA |
| PHTHALATE (CAS# 88-99-3); (M-H)- | 0.3853 | 3.0768 | 0.2435 | 2.9309 | 0.3298 | 0.3735 | 0.2843 | 0.3430 | NA |
| PHYTANATE (CAS# 14721-66-5); (M-H)- | 1.0581 | 0.6462 | 0.5864 | 0.5979 | 0.7833 | 1.3921 | 1.8091 | 1.0019 | NA |
| PICOLINIC ACID (CAS# 98-98-6); (M-H)- | NA | NA | NA | NA | NA | 1.1795 | NA | 0.8205 | NA |
| PINITOL (CAS# 10284-63-6); (M+CL)- | 0.9982 | 1.0398 | 1.5306 | 0.7770 | 0.8599 | 0.9201 | 1.2323 | 0.7953 | NA |
| PROPYNOATE (CAS# 471-25-0); (M-H)- | NA | 1.3708 | 0.7997 | 0.9665 | 1.6892 | 0.7844 | 0.9303 | 0.7649 | NA |
| PROSTAGLANDIN E2 (CAS# 363-24-6); (M+CL)- | 0.7374 | 0.5031 | 1.6003 | 1.3998 | 0.3406 | 1.5733 | 0.8305 | 0.8376 | NA |
| PROSTAGLANDIN E2 (CAS# 363-24-6); (M-H)- | 0.6155 | 0.7413 | 1.5825 | 0.8397 | 0.8275 | 0.8787 | 1.2846 | 1.1648 | NA |
| PURINE (CAS# 120-73-0); (M-H)- | 0.9578 | 0.8616 | 1.0307 | 1.0225 | 0.5483 | 1.0485 | 1.4502 | 0.9992 | NA |
| PYRUVATE (CAS# 127-17-3); (M-H)- | NA | NA | 1.0000 | NA | NA | NA | NA | NA | NA |
| QUINATE (CAS# 77-95-2); (M-H)- | NA | NA | NA | NA | NA | NA | 1.0000 | NA | NA |
| RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+CL)- | 0.5541 | 0.5177 | 1.8910 | 0.9840 | 0.3170 | NA | 0.9713 | 1.6501 | NA |
| RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+HCOO)- | NA | 0.1996 | 0.8707 | 1.6305 | 0.8394 | 1.6734 | NA | 0.7865 | NA |
| RAFFINOSE (CAS# 512-69-6); (M+CL)- | 0.6272 | 1.3464 | NA | NA | 0.8265 | 1.3039 | 0.9736 | 0.9178 | NA |
| RAFFINOSE (CAS# 512-69-6); (M+HCOO)- | NA | NA | NA | 0.8369 | 1.0910 | 1.1757 | 0.9324 | 0.7461 | NA |
| RETINOATE (CAS# 302-79-4); (M-H)- | NA | 0.8474 | 1.1193 | 0.8836 | 1.0037 | 0.9051 | 1.4322 | 0.8790 | NA |
| RIBITOL (CAS# 488-81-3); (M+CL)- | NA | 0.8443 | NA | NA | NA | 1.1557 | NA | NA | NA |
| RIBOFLAVIN (CAS# 83-88-5); (M-H)- | 1.1618 | NA | 1.2152 | 0.8357 | NA | NA | 0.8995 | 0.8878 | NA |
| RIBOFLAVIN (CAS# 83-88-5); (M+HCOO)- | 1.0008 | NA | 1.1575 | NA | 0.7994 | NA | 0.9436 | 1.0978 | NA |
| RIBOSE (CAS# 50-69-1); (M+CL)- | NA | NA | 1.0000 | NA | NA | NA | NA | NA | NA |
| (S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)- | 0.0859 | 1.0068 | 4.2003 | 0.8173 | 0.7837 | 1.0663 | 0.1240 | 1.3500 | NA |
| S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)- | 0.2026 | 0.4478 | 1.8691 | 0.5345 | 0.7163 | 0.5578 | 1.6833 | 1.2024 | NA |
| SALICYLATE (CAS# 69-72-7); (M-H)- | 0.9091 | 0.4859 | 0.4076 | 0.3523 | 1.0806 | 1.8945 | 1.4942 | 1.3740 | NA |
| SALICYLURIC ACID (CAS# 487-54-7); (M-H)- | NA | NA | 0.8892 | NA | 1.0842 | NA | 1.0532 | NA | NA |
| (S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)- | NA | 0.2866 | 1.1451 | 1.9800 | 0.4432 | NA | NA | NA | NA |
| SEBACIC ACID (CAS# 111-20-6); (M-H)- | 0.9657 | 1.0127 | 1.1352 | 1.0573 | 0.9404 | 0.8229 | 1.0101 | 1.0401 | NA |
| SERINE (CAS# 56-45-1); (M-H)- | 1.1651 | 0.6751 | 1.3830 | 0.8910 | 0.6938 | 0.9633 | 1.0966 | 1.1300 | NA |
| SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+CL)- | 0.7646 | 1.1475 | 0.9410 | 1.0045 | 1.1581 | 1.0775 | 1.0645 | 0.7901 | NA |
| SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+HCOO)- | 0.7217 | 1.1460 | 0.7968 | 1.0005 | 1.3214 | 0.8723 | 0.9102 | 1.3067 | NA |
| STACHYOSE (CAS# 54261-98-2); (M+CL)- | 0.7071 | 0.9523 | 1.0862 | 0.7658 | 1.0908 | 0.9244 | 1.2147 | 1.1606 | NA |
| STEARATE (CAS# 57-11-4); (M-H)- | 1.0004 | 1.0483 | 0.9782 | 1.0406 | 0.8925 | 1.0582 | 1.0926 | 0.8714 | NA |
| SUBERIC ACID (CAS# 505-48-6); (M-H)- | 1.0878 | 1.0954 | 1.3727 | 1.0345 | 0.9070 | 0.7244 | 0.8940 | 0.9658 | NA |
| SUCCINATE (CAS# 110-15-6); (M-H)- | 0.9796 | 0.8860 | 1.2773 | 0.9688 | 0.9215 | 0.8375 | 1.2457 | 0.8671 | NA |
| SUCROSE (CAS# 57-50-1); (M+CL)- | 0.8743 | 0.8636 | 1.2597 | 0.6633 | 1.0002 | 0.9909 | 1.2950 | 0.9632 | NA |
| SUCROSE (CAS# 57-50-1); (M+HCOO)- | NA | 0.6916 | NA | 1.1897 | NA | 0.8635 | 0.9743 | 1.0913 | NA |
| TAURINE (CAS# 107-35-7); (M-H)- | 0.9270 | 0.9214 | 1.4930 | 1.0098 | 0.8283 | 0.8254 | 1.4920 | 0.9128 | NA |
| TAUROLITHOCHOLATE (CAS# 516-90-5); (2M-H)- | 0.7590 | 0.6391 | NA | NA | 1.3554 | 1.7853 | 0.8195 | NA | NA |
| TAUROLITHOCHOLATE (CAS# 516-90-5); (M-H)- | 1.0000 | NA | NA | NA | NA | NA | NA | NA | NA |
| THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O] | 1.0811 | 0.4298 | 0.9168 | 0.3672 | 0.9791 | 1.4781 | 1.5899 | 1.0762 | NA |
| THROMBOXANE B2 (CAS# 54397-85-2); (M+CL)- | 1.3639 | 0.4081 | 0.9034 | NA | 1.3363 | 0.8074 | 0.8171 | NA | NA |
| THROMBOXANE B2 (CAS# 54397-85-2); (M-H)- | 1.1267 | 1.0689 | 0.8685 | 0.9650 | 0.9224 | 0.8610 | 1.2384 | 0.9572 | NA |
| THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-[-H2O] | 0.8479 | 0.5714 | 1.5532 | 0.8186 | 0.8633 | 0.9078 | 1.2663 | 1.1480 | NA |
| THYMIDINE (CAS# 50-89-5); (M+CL)- | 0.9573 | 0.6774 | 1.0641 | 1.1886 | 0.9220 | 0.9471 | 0.9181 | 1.3052 | NA |
| THYMIDINE (CAS# 50-89-5); (M-H)- | 1.1370 | 0.9412 | 1.1419 | 1.0703 | 0.9251 | 0.9692 | 1.0500 | 0.7756 | NA |
| THYMIDINE (CAS# 50-89-5); (M+HCOO)- | 1.1394 | 0.9192 | 1.1077 | 1.0984 | 0.9571 | 0.9529 | 1.0443 | 0.7972 | NA |
| THYMINE (CAS# 65-71-4); (M-H)- | NA | NA | NA | NA | NA | NA | 1.0000 | NA | NA |
| THYROXINE (CAS# 51-48-9); (M-H)- | 0.9320 | 1.0686 | 1.0407 | 1.0601 | 0.9156 | 0.7316 | 1.2156 | 1.0887 | NA |
| TRANS-ACONITATE (CAS# 4023-65-8); (M-H)- | 1.1414 | 0.5203 | 1.1408 | 0.9707 | 0.5576 | 0.9355 | 1.2452 | 1.4382 | NA |
| TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)- | 0.9762 | 1.0236 | 1.1884 | 1.1401 | 0.8689 | 0.8567 | 1.0354 | 0.8848 | NA |
| TRIACONTANOIC ACID (CAS# 506-50-3); (M-H)- | 0.8531 | NA | NA | 0.6642 | 0.8982 | 0.8526 | 0.9368 | 1.4323 | NA |
| TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)- | 1.9945 | 1.0882 | 0.9628 | 0.6712 | 1.3643 | 0.7931 | 0.7461 | 0.9860 | NA |
| TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O] | 1.2072 | 1.2343 | 0.7011 | 0.8021 | 0.7793 | 1.1989 | 1.0028 | 1.0352 | NA |
| TRICOSANOIC ACID (CAS# 2433-96-7); (M-H)- | 0.8511 | 0.6092 | 1.0857 | 1.3712 | 0.8101 | 0.7873 | 1.4432 | 0.9857 | NA |
| TRIDECANOIC ACID (CAS# 638-53-9); (M-H)- | 1.0155 | 1.0505 | 0.8039 | 1.1290 | 0.9107 | 1.0400 | 1.0442 | 0.9939 | NA |
| TRYPTOPHAN (CAS# 73-22-3); (2M-H)- | 1.2286 | 0.8859 | 1.0244 | 0.9568 | 1.0296 | 0.9847 | 1.1429 | 0.7612 | NA |
| TRYPTOPHAN (CAS# 73-22-3); (M-H)- | 0.9732 | 0.8374 | 1.1150 | 0.9710 | 0.8548 | 1.0770 | 1.2535 | 0.8894 | NA |
| TYROSINE (CAS# 60-18-4); (M-H)- | 1.0495 | 0.6829 | 1.4854 | 0.7791 | 0.7241 | 0.8693 | 1.1364 | 1.1908 | NA |
| URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M-H)- | NA | 1.7991 | 0.6550 | NA | NA | NA | NA | 0.7730 | NA |
| URACIL (CAS# 66-22-8); (M-H)- | 1.0520 | 0.9446 | 1.1496 | 0.9375 | 0.9903 | 0.9427 | 1.0865 | 0.8786 | NA |
| URATE (CAS# 69-93-2); (M-H)- | 1.0993 | 0.5281 | 1.2751 | 0.9914 | 0.9617 | 0.9327 | 1.2259 | 0.9952 | NA |
| URIDINE (CAS# 58-96-8); (M+CL)- | 1.0382 | 0.5129 | 1.9330 | 0.8166 | 0.5984 | 0.6943 | 1.2294 | 1.0860 | NA |
| URIDINE (CAS# 58-96-8); (M-H)- | 0.9356 | 0.7648 | 1.1965 | 1.0311 | 0.9585 | 0.7581 | 1.2049 | 1.0469 | NA |
| URIDINE (CAS# 58-96-8); (M+HCOO)- | 0.7423 | NA | NA | 0.9893 | 1.1881 | 0.8897 | 0.9352 | 1.2556 | NA |
| UROCANATE (CAS# 104-98-3); (M-H)- | 0.7370 | 0.8467 | 2.0658 | 0.4147 | 0.5624 | 0.6637 | 2.1215 | 0.4714 | NA |
| URSODIOL (CAS# 128-13-2); (M-H)- | 0.9230 | 0.7220 | 1.2882 | 0.9266 | 1.1445 | 0.6412 | 1.0598 | NA | NA |
| URSODIOL (CAS# 128-13-2); (M+HCOO)- | 1.0107 | 1.6168 | 0.7816 | 1.7252 | 0.8170 | 0.6603 | 0.2046 | 0.4255 | NA |
| VALINE (CAS# 72-18-4); (M-H)- | 0.9155 | 0.5540 | 1.6919 | 0.3819 | 0.6550 | 0.7224 | 1.6487 | 1.2418 | NA |
| XANTHOSINE (CAS# 146-80-5); (M-H)- | 1.0533 | 1.0752 | 1.0803 | 1.2926 | 0.4597 | 0.8362 | 1.2221 | 0.9545 | NA |
| XYLOSE (CAS# 58-86-6); (M+HCOO)- | NA | NA | 0.4136 | NA | NA | 2.2069 | NA | 0.3795 | NA |
| ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)- | 1.0340 | 0.9854 | 0.9438 | 1.0525 | 0.9202 | 1.1429 | 0.9607 | 0.9529 | NA |
| ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)- | 1.0810 | 0.9572 | 0.9181 | 1.0745 | 0.9729 | 1.1111 | 0.9900 | 0.9042 | NA |
Factors:
| F1 | Feeding:Fast | Group:HCR-AL |
| F2 | Feeding:Fast | Group:HCR-CR |
| F3 | Feeding:Fast | Group:LCR-AL |
| F4 | Feeding:Fast | Group:LCR-CR |
| F5 | Feeding:Fed | Group:HCR-AL |
| F6 | Feeding:Fed | Group:HCR-CR |
| F7 | Feeding:Fed | Group:LCR-AL |
| F8 | Feeding:Fed | Group:LCR-CR |
| F9 | Feeding:Pooled plasma | Group:Pooled plasma |
