Data for (Study ST000697)
(Analysis AN001081)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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M-H)- | 1.0531 | NA | 1.0853 | NA | 0.5058 | 1.2735 | NA | NA | NA | NA | NA | NA | 1.0823 | NA | NA | NA |
| 16:0-18:0 PC (CAS# 59403-51-9); (M+CL)- | 1.0000 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| 16:0-18:0 PC (CAS# 59403-51-9); (M+HCOO)- | 1.0000 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| 16:0 LYSO PC (CAS# 17364-16-8); (M+CL)- | 1.5984 | NA | 1.2554 | 1.8646 | 0.6367 | 1.0628 | 0.7255 | NA | 0.6785 | NA | 0.5331 | NA | NA | 0.6450 | NA | NA |
| 16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)- | 4.2619 | 0.7970 | 0.6002 | 0.5249 | 1.1006 | 0.6376 | 0.4170 | 0.3678 | 0.3810 | 0.4126 | 2.0564 | 1.0140 | 0.2448 | 1.7946 | 0.3894 | NA |
| 18:0 LYSO-PE (CAS# 69747-55-3); (M-H)- | 2.8561 | 2.0522 | 0.5541 | 0.9372 | 1.5575 | 1.3985 | 0.3874 | 0.5422 | 0.8596 | 0.4694 | 0.5574 | 0.2661 | NA | NA | 0.5625 | NA |
| 1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M-H)- | 0.7405 | NA | NA | NA | NA | 0.9506 | 1.0096 | 0.9344 | 0.8661 | 1.6123 | 0.8865 | NA | NA | NA | NA | NA |
| 24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+HCOO)- | 1.5924 | 0.4529 | NA | 1.6579 | 2.6902 | 0.3711 | NA | NA | 0.7887 | NA | NA | 0.7015 | 0.5623 | NA | 0.1831 | NA |
| 2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOSYLAMINE (CAS# 4229-38-3); (M+CL)- | NA | NA | 0.6953 | NA | NA | NA | 2.2741 | NA | NA | NA | NA | 0.0306 | NA | NA | NA | NA |
| 2-AMINOETHYL DIHYDROGEN PHOSPHATE (CAS# 1071-23-4 ); (M-H)- | 0.3384 | 0.3721 | 0.3149 | 1.3962 | 0.3119 | 1.8344 | 1.6062 | 2.7072 | 0.2086 | 1.5602 | 2.0841 | 0.4170 | 0.3498 | NA | 0.4989 | NA |
| 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+HCOO)- | NA | NA | NA | NA | NA | NA | NA | 0.7784 | NA | 1.2216 | NA | NA | NA | NA | NA | NA |
| 2^-DEOXYGUANOSINE (CAS# 961-07-9); (2M-H)+ | NA | NA | NA | NA | 1.0000 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| 2^-DEOXYGUANOSINE (CAS# 961-07-9); (M+CL)- | NA | 1.0000 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| 2^-DEOXYGUANOSINE (CAS# 961-07-9); (M-H)- | NA | NA | NA | NA | NA | 1.5219 | NA | NA | NA | NA | NA | NA | NA | NA | 0.4781 | NA |
| 2^-DEOXYINOSINE (CAS# 890-38-0); (M+CL)- | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 1.0000 | NA | NA |
| 2^-DEOXYINOSINE (CAS# 890-38-0); (M-H)- | 0.8354 | NA | NA | NA | NA | 2.0113 | NA | NA | NA | NA | NA | 0.1533 | NA | NA | NA | NA |
| 2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)- | 1.4991 | 0.5996 | 0.7296 | 0.7071 | 0.6911 | NA | 1.3389 | 1.3308 | 1.2232 | 1.9101 | 1.3293 | 0.6255 | 0.7609 | 0.7881 | 0.4667 | NA |
| 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)- | 0.9876 | 0.5297 | 0.8892 | 0.4458 | 0.6016 | 0.2576 | 0.5630 | 3.1082 | 0.4049 | 1.6486 | 1.3780 | 0.8127 | 0.8585 | 1.5147 | NA | NA |
| 2-METHYLMALEATE (CAS# 498-23-7); (M-H)- | 7.1014 | 1.3074 | NA | 0.1791 | 0.4310 | 1.0389 | 0.1012 | 0.5592 | NA | 0.1789 | 0.7280 | 0.3217 | 0.4006 | 0.5642 | 0.0883 | NA |
| 2-OXOADIPATE (CAS# 3184-35-8); (M-H)- | NA | NA | NA | NA | NA | NA | NA | 1.0000 | NA | NA | NA | NA | NA | NA | NA | NA |
| 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)- | 1.6654 | 0.8312 | 0.8954 | 0.8667 | 0.8382 | 1.0571 | 0.9276 | 0.8153 | 0.8250 | 1.3303 | 1.3310 | 0.9550 | 0.9000 | 0.8857 | 0.8759 | NA |
| 3-(4-HYDROXYPHENYL)PYRUVATE (CAS# 156-39-8 ); (M-H)- | NA | NA | NA | NA | NA | NA | NA | 1.0000 | NA | NA | NA | NA | NA | NA | NA | NA |
| 3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M-H)- | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 1.0000 | NA | NA | NA | NA |
| 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)- | 1.6559 | 0.7716 | 0.8047 | 0.8702 | 0.5556 | 1.6399 | 0.9040 | 0.9824 | 1.2354 | 0.9637 | 1.4012 | 0.9559 | 0.9379 | 0.9785 | 0.3430 | NA |
| 3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M-H)- | NA | NA | 0.8214 | NA | 0.9350 | 0.4061 | 0.7556 | 1.7422 | NA | NA | 1.3898 | NA | 0.9499 | NA | NA | NA |
| 3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)- | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 1.0000 | NA | NA |
| 3-HYDROXYPYRUVIC ACID (CAS# 1113-60-6); (M+HCOO)- | NA | 1.0399 | 1.0118 | 0.8475 | 1.0233 | NA | NA | NA | 1.2139 | NA | 0.6081 | 0.6181 | 1.3232 | 1.3141 | NA | NA |
| 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)- | 0.8375 | 0.4492 | 0.7540 | 0.3770 | 0.5101 | 2.3441 | 0.4710 | 2.6356 | 0.3438 | 1.4105 | 1.1685 | 0.6239 | 0.7156 | 1.3594 | NA | NA |
| 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)- | 0.6274 | 0.3583 | 0.9065 | 0.4079 | NA | 2.3994 | 0.6926 | 2.6318 | 0.4014 | 1.2771 | 0.5925 | 0.4894 | 1.0224 | 1.3290 | 0.8642 | NA |
| 3-PHOSPHOGLYCERATE (CAS# ); (M-H)- | NA | 2.8205 | 1.8440 | NA | NA | NA | 0.1535 | NA | 0.0832 | NA | NA | NA | NA | NA | 0.0987 | NA |
| 3-SULFINO-L-ALANINE (CAS# 1115-65-7); (M-H)- | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 1.0000 | NA | NA | NA |
| 4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M-H)- | NA | NA | NA | NA | NA | NA | NA | NA | NA | 1.0000 | NA | NA | NA | NA | NA | NA |
| 4-COUMARATE (CAS# 501-98-4); (M-H)- | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 1.0000 | NA | NA |
| 4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M-H)- | NA | NA | 0.6577 | NA | 0.7487 | 1.8001 | 0.5249 | 1.3950 | NA | NA | 1.1129 | NA | 0.7606 | NA | NA | NA |
| 4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)- | NA | NA | 0.3305 | NA | NA | 1.3062 | NA | 2.3216 | NA | 0.5421 | 1.1742 | 0.3129 | NA | 1.0125 | NA | NA |
| 4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M-H)- | NA | NA | NA | NA | NA | 1.0000 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| 4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)- | 0.8782 | 0.7858 | 0.6089 | 0.7432 | 0.8972 | 1.1026 | 1.5694 | 1.3384 | 1.1013 | 2.6115 | 0.9635 | 0.6999 | 0.6594 | 0.3386 | 0.7022 | NA |
| 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)- | 0.8782 | 0.7859 | 0.6088 | 0.7432 | 0.8973 | 1.1023 | 1.5696 | 1.3383 | 1.1013 | 2.6116 | 0.9635 | 0.6998 | 0.6594 | 0.3385 | 0.7021 | NA |
| 4-NITROCATECHOL (CAS# 3316-09-4); (M-H)- | 0.2639 | 0.4851 | 1.0265 | 0.1855 | 1.3324 | 3.3828 | 0.4714 | 1.1917 | NA | 0.2723 | 0.1954 | NA | 0.3581 | 3.2857 | 0.5494 | NA |
| 4-NITROPHENOL (CAS# 100-02-7); (M-H)- | 1.2393 | 0.4744 | 0.6508 | 1.0287 | 0.6777 | 4.7431 | 0.3781 | 1.4898 | 0.3064 | 0.6641 | 0.5989 | 0.6649 | 0.3772 | 1.4333 | 0.2733 | NA |
| 5-AMINOPENTANOATE (CAS# 660-88-8); (M-H)- | NA | 1.9511 | 1.0043 | 0.6311 | NA | NA | NA | NA | NA | NA | NA | NA | 0.4135 | NA | NA | NA |
| 5^-DEOXYADENOSINE (CAS# 4754-39-6); (M+CL)- | 1.1479 | NA | NA | NA | NA | 0.7750 | NA | NA | NA | NA | 1.0771 | NA | NA | NA | NA | NA |
| 5^-DEOXYADENOSINE (CAS# 4754-39-6); (M+HCOO)- | 2.0378 | 0.5817 | NA | 1.1204 | 0.6492 | 1.1287 | NA | NA | 0.9401 | NA | 1.3473 | 0.4497 | 1.1778 | 1.1768 | 0.3905 | NA |
| 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M-H)- | NA | NA | NA | NA | 1.0700 | 1.9201 | 0.9104 | 0.7973 | 0.7189 | NA | 1.3972 | NA | 0.6109 | NA | 0.5753 | NA |
| 5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M-H)- | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 1.0000 | NA | NA | NA | NA | NA |
| 5^-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)- | 1.4386 | 0.9736 | 1.1584 | 0.9813 | 0.7816 | 1.0381 | 1.0448 | 0.8400 | 1.0585 | 1.1091 | 1.0440 | 0.9386 | 0.8642 | 1.0330 | 0.6962 | NA |
| 5^-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+HCOO)- | 1.2470 | 0.9396 | 1.0981 | 0.8786 | 0.7958 | 1.0874 | 1.0975 | 0.8610 | 1.0788 | 1.1509 | 1.0766 | 0.9879 | 0.8773 | 1.0507 | 0.7726 | NA |
| 5-OXOPROLINE (CAS# 4042-36-8); (M-H)- | 0.9118 | 0.8961 | 0.7346 | 1.0056 | 0.9482 | 1.1358 | 1.2035 | 1.2140 | 1.1254 | 1.4901 | 1.0472 | 0.8284 | 0.9066 | 0.8545 | 0.6982 | NA |
| 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)- | 0.6272 | 0.3582 | 0.9063 | 0.4078 | NA | 2.3988 | 0.6924 | 2.6348 | 0.4013 | 1.2768 | 0.5923 | 0.4893 | 1.0222 | 1.3286 | 0.8640 | NA |
| 6-HYDROXYNICOTINATE (CAS# 5006-66-6); (M-H)- | NA | NA | NA | NA | NA | 0.4976 | NA | 1.5024 | NA | NA | NA | NA | NA | NA | NA | NA |
| 7-AMINOCEPHALOSPORANIC ACID (CAS# 957-68-6); (M-H)- | NA | 1.1137 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.8863 | NA |
| ADENINE (CAS# 73-24-5); (M-H)- | NA | NA | NA | NA | 0.2839 | NA | NA | NA | 0.3346 | 2.3815 | NA | NA | NA | NA | NA | NA |
| ADENOSINE 5^-MONOPHOSPHATE (CAS# 61-19-8); (2M-H)+ | 1.4754 | 1.1261 | 1.0191 | 1.4027 | 2.1966 | NA | 0.0213 | NA | NA | NA | 0.4078 | 1.9391 | 0.4483 | 0.6462 | 0.3174 | NA |
| ADENOSINE 5^-MONOPHOSPHATE (CAS# 61-19-8); (M-H)- | 1.6129 | 2.1862 | 1.2536 | 1.6176 | 1.8480 | 0.3064 | 0.2780 | 0.2745 | 0.3686 | 0.3343 | 0.7177 | 1.9490 | 0.6594 | 0.9828 | 0.6111 | NA |
| ADENOSINE (CAS# 58-61-7); (M+CL)- | NA | 1.0000 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| ADENOSINE (CAS# 58-61-7); (M+HCOO)- | 1.5819 | 0.9911 | 2.3234 | 1.2191 | 1.5856 | NA | 0.3260 | NA | 0.0981 | NA | 1.1246 | 1.4411 | 0.2515 | 0.0576 | NA | NA |
| ADIPIC ACID (CAS# 124-04-9 ); (M-H)- | 0.8375 | 0.4492 | 0.7540 | 0.3770 | 0.5101 | 2.3441 | 0.4710 | 2.6356 | 0.3438 | 1.4105 | 1.1685 | 0.6239 | 0.7156 | 1.3594 | NA | NA |
| ADPGLUCOSE (CAS# ); (M-H)- | 0.9653 | 1.3511 | 1.2656 | 0.9511 | 1.0848 | 0.8901 | 0.9598 | 0.7189 | 1.1725 | 0.9285 | 0.8096 | 1.0727 | 1.0499 | 0.6750 | 1.1052 | NA |
| ADP-RIBOSE (CAS# ); (M-H)- | 4.3473 | 1.0082 | 1.1650 | 0.2032 | 0.1281 | 1.6421 | 0.1093 | 0.0759 | 0.2329 | NA | 2.3269 | 0.2043 | NA | 0.7492 | 0.8077 | NA |
| ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O] | 1.6560 | 0.7722 | 0.8048 | 0.8703 | 0.5554 | 1.6410 | 0.9072 | 0.9824 | 1.2319 | 0.9640 | 1.4013 | 0.9562 | 0.9358 | 0.9786 | 0.3432 | NA |
| ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M-H)- | 0.5805 | 1.1621 | 1.1738 | 1.0890 | 2.5206 | 0.2777 | 0.1847 | 1.7706 | 0.1819 | 0.1920 | NA | 1.3782 | 1.0217 | 0.6686 | 1.7987 | NA |
| ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)- | 1.0557 | 1.1198 | 1.1256 | 0.9662 | 0.8305 | 1.1209 | 0.8900 | 0.8855 | 0.8138 | 0.8650 | 2.0388 | 0.8677 | 0.7829 | 0.8934 | 0.7442 | NA |
| ARABITOL (CAS# 7643-75-6); (M+CL)- | NA | 1.0000 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| ARACHIDIC ACID (CAS# 506-30-9); (M-H)- | 1.2384 | 1.9837 | 0.9543 | 1.0034 | 1.0259 | 1.0038 | 0.7704 | 0.6022 | 0.6521 | 0.7923 | 2.2924 | 0.6926 | 0.7315 | 0.5994 | 0.6574 | NA |
| ARACHIDONATE (CAS# 506-32-1); (M-H)- | 1.5164 | 0.9450 | 1.1788 | 1.0926 | 1.0415 | 0.9595 | 0.6612 | 0.6441 | 0.7768 | 0.5911 | 1.5750 | 1.3711 | 0.7929 | 0.9882 | 0.8657 | NA |
| ASPARTATE (CAS# 56-84-8); (M-H)- | 0.9116 | 1.6586 | 1.6262 | NA | 1.4916 | 0.4465 | 0.6142 | NA | 0.6176 | 0.4968 | 0.4900 | 1.1161 | 1.0740 | 0.9253 | 1.5315 | NA |
| ASPARTATE (CAS# 56-84-8); (M+HCOO)- | NA | NA | NA | 1.0000 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| AZELAIC ACID (CAS# 123-99-9); (M-H)- | 0.7931 | 0.5566 | 0.9714 | 0.5826 | 0.5400 | 2.0871 | 0.9705 | 2.0866 | 0.6190 | 1.3746 | 0.7804 | 0.7035 | 0.7330 | 1.2024 | 0.9995 | NA |
| BEHENIC ACID (CAS# 112-85-6); (M-H)- | 0.9711 | 3.4317 | 0.4484 | 0.8412 | 1.3245 | NA | 0.2485 | NA | 0.9027 | NA | 1.3861 | 0.5551 | NA | 0.3306 | 0.5601 | NA |
| BENZALDEHYDE (CAS# 100-52-7); (M+HCOO)- | NA | NA | NA | NA | NA | 1.0000 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| BENZOATE (CAS# 65-85-0); (M-H)- | NA | 0.1030 | 0.6231 | NA | 0.6539 | 1.6050 | 0.5732 | 1.2391 | NA | NA | 1.0542 | NA | 0.7205 | 2.4281 | NA | NA |
| BETA-ALANINE (CAS# 107-95-9); (M-H)- | NA | 0.9094 | NA | 1.1263 | 0.9612 | NA | NA | NA | NA | NA | NA | NA | NA | 1.0031 | NA | NA |
| BETA-MALTOSE (CAS# 69-79-4); (2M-H)-[-H2O] | 1.0696 | 0.6839 | 0.8248 | NA | NA | NA | 0.9311 | NA | NA | 1.6511 | 1.2082 | 0.8843 | NA | NA | 0.7471 | NA |
| BETA-MALTOSE (CAS# 69-79-4); (M+HCOO)- | NA | 1.1145 | NA | 0.9157 | NA | 0.6891 | NA | 1.5865 | NA | NA | NA | NA | 0.6941 | NA | NA | NA |
| BILIVERDIN (CAS# 114-25-0); (M-H)- | NA | NA | NA | NA | NA | 1.1339 | NA | NA | NA | NA | 0.8661 | NA | NA | NA | NA | NA |
| BIOTIN (CAS# 58-85-5); (M-H)- | 0.9133 | NA | NA | NA | 0.9026 | 2.0904 | 0.8763 | 1.2436 | 0.9815 | 1.4725 | 0.7022 | 0.5586 | 1.1182 | 0.6470 | 0.4938 | NA |
| BOC-ALA-OH (CAS# 15761-38-3); (M-H)- | 1.8658 | 0.6394 | 0.9474 | 0.4281 | 0.7808 | 1.2338 | 0.9898 | 0.7008 | 0.7975 | 0.7495 | 1.4916 | 1.3279 | 1.0285 | 0.7279 | 1.2911 | NA |
| C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+CL)- | NA | 1.0000 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+HCOO)- | NA | 1.7063 | NA | NA | NA | NA | NA | NA | NA | NA | 0.2937 | NA | NA | NA | NA | NA |
| CAPRYLIC ACID (CAS# 124-07-2); (M-H)- | NA | NA | NA | NA | NA | 1.0000 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| CHOLATE (CAS# 81-25-4); (M+CL)- | NA | NA | NA | NA | NA | 1.0000 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| CHOLATE (CAS# 81-25-4); (M-H)- | NA | NA | NA | NA | NA | 1.0000 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| CHOLINE PHOSPHATE (CAS# 107-73-3); (M+HCOO)- | NA | NA | NA | NA | NA | 1.6814 | NA | NA | NA | NA | 0.3186 | NA | NA | NA | NA | NA |
| CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)- | 1.5153 | 1.6055 | 1.6622 | 1.0247 | 1.0162 | 0.6527 | 0.5116 | 0.2681 | 0.5037 | 0.3299 | 3.3024 | 0.9078 | 0.4426 | 0.6770 | 0.5803 | NA |
| CIS-ACONITATE (CAS# 585-84-2); (M-H)- | 1.3101 | 0.9781 | 1.0245 | 1.0206 | 0.8876 | 1.3738 | 0.9638 | 0.9530 | 0.9270 | 0.8361 | 1.0592 | 1.0366 | 0.6953 | 0.7740 | 1.1601 | NA |
| CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)- | 1.4602 | 1.2490 | 1.6777 | 1.2175 | 1.1977 | 0.4252 | 0.4168 | 0.3277 | 0.4426 | 0.3200 | 2.8941 | 1.2446 | 0.6161 | 0.8895 | 0.6212 | NA |
| CIS-ZEATIN (CAS# 1637-39-4); (M+CL)- | 1.2395 | 0.9262 | 0.9705 | 0.9333 | 0.8380 | 1.0880 | 0.9558 | 0.9466 | 0.9022 | 1.2498 | 1.0898 | 0.9396 | 0.9992 | 0.9174 | 1.0040 | NA |
| CIS-ZEATIN (CAS# 1637-39-4); (M-H)- | 1.1776 | 0.9503 | 1.0277 | 0.9223 | 0.8935 | 1.0182 | 0.9099 | 0.8944 | 0.8861 | 1.2244 | 1.1027 | 1.0320 | 0.9412 | 0.9741 | 1.0456 | NA |
| CITRAMALATE (CAS# 2306-22-1); (M-H)- | 1.0889 | 0.7977 | 0.9086 | 0.7229 | 0.8596 | 1.5489 | 1.2380 | 1.5205 | 0.9484 | 1.3114 | 0.8403 | 0.8529 | 0.5911 | 1.0241 | 0.7468 | NA |
| CITRATE (CAS# 77-92-9); (M-H)- | 1.1549 | 1.2630 | 0.9638 | 0.9057 | 0.7854 | 1.1051 | 0.9638 | 0.9057 | 1.0137 | 1.2297 | 0.9638 | 1.0054 | 0.9971 | 0.7043 | 1.0386 | NA |
| CORTISOL (CAS# 50-23-7); (M+CL)- | NA | NA | 0.6281 | NA | NA | NA | NA | 2.1901 | NA | NA | NA | 0.1818 | NA | NA | NA | NA |
| CORTISOL (CAS# 50-23-7); (M+HCOO)- | 0.1653 | 0.1600 | 2.3362 | 0.1147 | 0.2734 | 0.2046 | 0.4606 | 8.6293 | 0.4101 | 0.3294 | 0.2320 | 0.5419 | 0.6612 | 0.3102 | 0.1711 | NA |
| CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)- | 0.7950 | 0.5579 | 0.9737 | 0.5849 | 0.5412 | 2.0921 | 0.9728 | 2.0916 | 0.6205 | 1.3779 | 0.7457 | 0.7051 | 0.7347 | 1.2050 | 1.0018 | NA |
| CYSTATHIONINE (CAS# 56-88-2); (M-H)- | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 1.0000 | NA | NA | NA | NA |
| CYTIDINE 5^-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+CL)- | 1.3941 | 0.6459 | NA | 0.9285 | 1.0504 | NA | NA | NA | 0.9812 | NA | NA | NA | NA | NA | NA | NA |
| CYTIDINE 5^-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+HCOO)- | NA | NA | NA | NA | NA | 0.8584 | 1.1121 | 1.0392 | NA | NA | NA | NA | NA | NA | 0.9903 | NA |
| CYTIDINE (CAS# 65-46-3); (M+CL)- | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.4146 | NA | NA | 0.3422 | NA | 2.2432 | NA |
| CYTIDINE (CAS# 65-46-3); (M-H)- | NA | 0.9999 | 0.8915 | 1.2322 | 1.1905 | NA | 0.8250 | NA | 0.8645 | NA | 0.8976 | 0.8332 | 1.0774 | 1.0228 | 1.1654 | NA |
| DAMP (CAS# 653-63-4); (M-H)- | 1.0192 | NA | NA | NA | 1.7892 | NA | NA | NA | 0.1916 | NA | NA | NA | NA | NA | NA | NA |
| D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)- | 0.9301 | 0.8541 | 0.9405 | 0.8256 | 0.9093 | 1.0655 | 0.8607 | 0.7283 | 1.1345 | 0.4980 | 1.3591 | 1.1825 | 1.3021 | 1.1459 | 1.2636 | NA |
| DECANOATE (CAS# 334-48-5); (M-H)- | 0.9872 | 1.0476 | 0.9970 | 0.9692 | 0.8565 | 1.1398 | 0.8698 | 0.9249 | 0.8902 | 0.9824 | 1.3056 | 1.0412 | 0.7972 | 1.1212 | 1.0701 | NA |
| DEHYDROASCORBATE (CAS# 490-83-5); (M-H)- | 1.4668 | 0.9590 | 1.0488 | 0.1639 | 0.6166 | 1.6409 | 1.1806 | NA | 1.0496 | 1.0490 | 1.3057 | NA | 0.7419 | 0.8201 | 0.9571 | NA |
| DEHYDROASCORBATE (CAS# 490-83-5); (M+HCOO)- | 2.1828 | NA | 0.2889 | NA | NA | NA | NA | NA | 0.4797 | NA | NA | NA | 0.6054 | NA | 1.4432 | NA |
| DEOXYCHOLIC ACID (CAS# 83-44-3); (2M-H)- | NA | NA | NA | NA | NA | 1.0000 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| DEOXYCHOLIC ACID (CAS# 83-44-3); (M+CL)- | NA | NA | NA | NA | NA | 1.0000 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)- | NA | NA | NA | NA | NA | 1.0000 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| DEOXYCYTIDINE (CAS# 951-77-9); (M-H)- | 0.9271 | 0.7780 | 0.7961 | 1.1178 | 1.0511 | 1.0039 | 1.0760 | 1.3564 | 1.3408 | 1.3172 | 1.1270 | NA | 0.8413 | 0.7179 | 0.5494 | NA |
| DEOXYCYTIDINE (CAS# 951-77-9); (M+HCOO)- | 0.8845 | 1.3161 | 0.9899 | 0.5152 | 0.6928 | 1.1081 | 0.9935 | 0.8269 | 0.9146 | 1.0600 | 1.1325 | 1.2147 | 1.2456 | 0.9636 | 1.1419 | NA |
| DEOXYGUANOSINE 5^-TRIPHOSPHATE (CAS# 2564-35-4); (M-H)- | NA | 0.0580 | NA | NA | NA | 1.1080 | 0.9063 | NA | 1.2961 | 0.2963 | NA | NA | 3.2976 | NA | 0.0377 | NA |
| DEOXYURIDINE (CAS# 951-78-0); (M+CL)- | NA | NA | NA | NA | NA | 1.4833 | NA | NA | NA | NA | NA | NA | NA | NA | 0.5167 | NA |
| DEPHOSPHO-COA (CAS# 3633-59-8); (M-H)- | 1.6538 | 0.6092 | 0.8062 | 1.3188 | 1.6537 | 0.6193 | NA | NA | 0.6903 | 0.7825 | 0.7399 | 1.3158 | 0.8105 | NA | NA | NA |
| D-GALACTOSAMINE (CAS# 7535-00-4); (M+CL)- | 1.2933 | 1.0424 | NA | NA | NA | 0.7587 | NA | NA | NA | NA | NA | 0.9055 | NA | NA | NA | NA |
| D-GALACTOSAMINE (CAS# 7535-00-4); (M+HCOO)- | 1.0541 | 0.7564 | 0.6301 | NA | NA | NA | NA | NA | 1.1996 | 0.9756 | NA | NA | 1.3841 | NA | NA | NA |
| DGDP (CAS# 653-63-4); (M-H)- | NA | NA | NA | NA | 2.3394 | 0.9729 | NA | NA | 0.2505 | NA | NA | NA | NA | NA | 0.4372 | NA |
| D-GLUCOSAMINE (CAS# 3416-24-8); (M+CL)- | 1.2533 | 1.0076 | NA | NA | NA | 0.7391 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M-H)- | 0.3982 | 1.2237 | 2.0836 | 0.7471 | 1.7292 | 0.1905 | 1.3005 | 1.2147 | 0.5730 | 1.2169 | 0.3160 | 0.9455 | 0.5533 | 0.4587 | 2.0489 | NA |
| DGMP (CAS# 902-04-5); (M-H)- | 1.3151 | NA | NA | 1.2054 | 1.3932 | NA | 0.6497 | 0.7457 | 0.4412 | 0.7952 | 0.9025 | 1.5827 | 0.8989 | 1.0705 | NA | NA |
| DIACETYL (CAS# 431-03-8); (M+HCOO)- | NA | NA | 0.5655 | NA | NA | 1.6217 | NA | 1.5186 | NA | NA | NA | NA | NA | 0.8324 | 0.4617 | NA |
| DIHYDROXYMANDELIC ACID (CAS# 775-01-9); (M-H)- | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 1.0000 | NA |
| D-LYXOSE (CAS# 1114-34-7); (M-H)- | 0.6192 | NA | 1.2957 | 0.9263 | 1.1846 | 0.6204 | 1.1557 | NA | 1.0310 | 0.8988 | 1.1422 | 0.8808 | 0.7003 | 0.5088 | 2.0363 | NA |
| D-LYXOSE (CAS# 1114-34-7); (M+HCOO)- | 0.9346 | 0.8582 | 0.9450 | 0.8295 | 0.9136 | 1.0174 | 0.8648 | 0.7246 | 1.1399 | 0.5004 | 1.3656 | 1.1809 | 1.3043 | 1.1514 | 1.2697 | NA |
| D-MANNOSAMINE (CAS# 14307-02-9); (M+HCOO)- | 1.1657 | 0.5077 | NA | NA | NA | NA | NA | NA | 1.3266 | NA | NA | NA | NA | NA | NA | NA |
| D-ORNITHINE (CAS# 348-66-3); (M-H)- | NA | 0.9136 | 1.0864 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| D-PSICOSE (CAS# 551-68-8); (M+CL)- | NA | 0.9621 | 0.9947 | 0.7754 | 1.1161 | 0.6944 | 0.9172 | 0.9930 | 0.8986 | 1.0011 | NA | 1.0916 | 0.9972 | 0.8842 | 1.6743 | NA |
| D-TAGATOSE (CAS# 87-81-0); (M+CL)- | NA | 0.9621 | 0.9947 | 0.7754 | 1.1161 | 0.6944 | 0.9172 | 0.9930 | 0.8986 | 1.0011 | NA | 1.0916 | 0.9972 | 0.8842 | 1.6743 | NA |
| EDTA (CAS# 60-00-4); (M-H)- | NA | NA | 0.8241 | 1.6869 | NA | NA | 0.7780 | NA | NA | NA | NA | NA | 0.6189 | 1.0921 | NA | NA |
| ELAIDIC ACID (CAS# 112-79-8); (M-H)- | 1.4599 | 1.2488 | 1.6774 | 1.2201 | 1.1975 | 0.4252 | 0.4167 | 0.3276 | 0.4425 | 0.3200 | 2.8936 | 1.2444 | 0.6160 | 0.8894 | 0.6211 | NA |
| EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)- | 1.2809 | 0.9681 | 1.0303 | 0.9197 | 0.8581 | 1.0337 | 0.9113 | 0.7454 | 0.9696 | 1.2910 | 1.1062 | 0.9646 | 1.0247 | 0.8908 | 1.0058 | NA |
| EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)- | 1.1980 | 0.9535 | 1.0006 | 0.8827 | 0.8531 | 1.0566 | 0.9398 | 0.8126 | 0.9746 | 1.2831 | 1.1025 | 0.9676 | 1.0286 | 0.9131 | 1.0336 | NA |
| ERUCIC ACID (CAS# 112-86-7); (M-H)- | 1.2871 | 1.8564 | 0.6634 | 0.8251 | 1.0716 | 0.5948 | 0.6903 | NA | 0.7323 | 0.8369 | 1.6250 | NA | 0.8171 | NA | NA | NA |
| ETHANOLAMINE PHOSPHATE (CAS# 1071-23-4); (M-H)- | 1.2643 | 0.3187 | 0.2698 | 1.1961 | 0.2672 | 1.5714 | 1.3760 | 2.4069 | 1.1234 | 1.3365 | 1.7853 | 0.3572 | 0.2997 | NA | 0.4274 | NA |
| ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)- | 1.2672 | 0.6453 | 0.9583 | 0.7183 | 0.6371 | 2.4159 | 0.7073 | 1.6057 | 0.6029 | 1.1371 | 0.8918 | 0.8713 | 0.6263 | 1.2124 | 0.7031 | NA |
| FERULATE (CAS# 1135-24-6); (M-H)- | NA | NA | NA | NA | NA | 1.0000 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M-H)- | 1.2448 | 0.7755 | 0.9660 | 0.8177 | 0.6778 | 1.4172 | 1.0560 | 0.8670 | 0.9526 | 1.1372 | 1.1736 | 0.8744 | 1.1897 | 0.9335 | 0.9170 | NA |
| FOLIC ACID (CAS# 59-30-3); (M-H)- | 0.8034 | 0.4819 | 0.5063 | 0.8718 | NA | 1.3551 | 1.2895 | 1.3993 | 1.1080 | 2.1450 | 1.0892 | 0.7535 | 0.9572 | 0.8153 | 0.4247 | NA |
| FRUCTOSE (CAS# 57-48-7); (M+CL)- | NA | 0.9621 | 0.9947 | 0.7754 | 1.1161 | 0.6944 | 0.9172 | 0.9930 | 0.8986 | 1.0011 | NA | 1.0916 | 0.9972 | 0.8842 | 1.6743 | NA |
| FRUCTOSE (CAS# 57-48-7); (M+HCOO)- | 0.9131 | 0.8932 | 0.7542 | 0.5402 | 0.6244 | 1.2735 | 1.2081 | 1.0737 | 0.9743 | 1.6904 | 1.1154 | 0.9802 | 0.9988 | 0.7218 | 1.2386 | NA |
| FUMARATE (CAS# 110-17-8); (M-H)- | 1.1859 | 1.1343 | 0.9871 | 0.9059 | 1.4922 | 1.2233 | 0.8911 | 0.8986 | 0.8675 | 0.7713 | 0.8727 | 0.8825 | 1.0677 | 0.7227 | 1.0972 | NA |
| GALACTARATE (CAS# 526-99-8); (M-H)- | 0.5675 | NA | NA | NA | 1.2834 | 0.2992 | NA | 0.2496 | 0.7848 | 0.1828 | NA | 1.4781 | 1.6316 | NA | 2.5229 | NA |
| GALACTURONIC ACID (CAS# 91510-62-2); (M-H)- | 0.9643 | 1.2417 | NA | 1.3133 | 1.3170 | 0.5527 | 0.6933 | 0.7896 | 0.8968 | 0.5646 | 0.7780 | 1.1485 | 1.3186 | 0.9154 | 1.5060 | NA |
| GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)- | NA | NA | 0.5655 | NA | NA | 1.6217 | NA | 1.5186 | NA | NA | NA | NA | NA | 0.8324 | 0.4617 | NA |
| GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M-H)- | 0.5680 | 1.9304 | 0.7325 | 1.1124 | 1.0855 | 2.0575 | 0.2597 | 1.5077 | 0.3718 | 0.4643 | 1.1926 | 0.7650 | 1.0009 | 0.9708 | 0.9809 | NA |
| GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)- | 1.0552 | 1.1193 | 1.1251 | 0.9657 | 0.8302 | 1.1204 | 0.8896 | 0.8851 | 0.8135 | 0.8646 | 2.0379 | 0.8673 | 0.7895 | 0.8930 | 0.7438 | NA |
| GDPGLUCOSE (CAS# ); (M-H)- | NA | NA | NA | NA | NA | NA | NA | NA | 1.5511 | 0.4489 | NA | NA | NA | NA | NA | NA |
| GDPMANNOSE (CAS# ); (M-H)- | 1.1075 | 2.3963 | 1.7342 | 0.7266 | 0.6414 | 0.5931 | 0.9454 | 0.8357 | 0.4791 | 0.3460 | 0.7954 | 0.8476 | 1.2207 | 0.9408 | 1.3901 | NA |
| GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)- | 1.3776 | 0.9244 | 1.0211 | 0.6777 | 0.6295 | 1.3391 | 0.8427 | 0.7348 | 0.8973 | 1.6397 | 1.0984 | 0.9545 | 0.9710 | 0.7795 | 1.1128 | NA |
| GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)- | 1.2325 | 0.9697 | 0.9752 | 0.8777 | 0.7931 | 1.1147 | 0.9761 | 0.8774 | 0.9806 | 1.2620 | 1.0557 | 0.9682 | 1.0275 | 0.8620 | 1.0276 | NA |
| GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)- | 1.2175 | 0.9819 | 1.0096 | 0.8416 | 0.7977 | 1.1418 | 0.9433 | 0.8495 | 0.9554 | 1.2939 | 1.0577 | 0.9674 | 0.9871 | 0.8976 | 1.0580 | NA |
| GLUCARIC ACID (CAS# 87-73-0); (M-H)- | 0.7004 | NA | NA | NA | 1.2632 | 0.2945 | NA | 0.2457 | 0.7725 | 0.1800 | NA | 1.4548 | 1.6059 | NA | 2.4831 | NA |
| GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O] | 1.0686 | 0.9137 | 0.9536 | 0.8552 | 0.8530 | 1.0432 | 1.1576 | 1.0120 | 1.0466 | 1.3046 | 1.0387 | 0.8930 | 1.0372 | 0.7666 | 1.0565 | NA |
| GLUCONIC ACID (CAS# 526-95-4); (M-H)- | 0.9304 | 0.8544 | 0.9409 | 0.8259 | 0.9096 | 1.0659 | 0.8610 | 0.7285 | 1.1349 | 0.4982 | 1.3548 | 1.1826 | 1.3026 | 1.1463 | 1.2641 | NA |
| GLUCOSE 1-PHOSPHATE (CAS# 59-56-3); (M-H)- | 0.6112 | 1.2236 | 1.2360 | 1.1467 | 2.6541 | 0.2924 | 0.1945 | 1.8644 | 0.1915 | 0.2022 | 0.4851 | 1.4512 | 0.8492 | 0.7040 | 1.8940 | NA |
| GLUCOSE (CAS# 50-99-7); (2M+HCOO)-[-H2O] | NA | 0.9863 | NA | NA | NA | 0.6098 | NA | 1.4039 | NA | NA | NA | NA | NA | NA | NA | NA |
| GLUCOSE (CAS# 50-99-7); (M+CL)- | NA | 0.9621 | 0.9947 | 0.7754 | 1.1161 | 0.6944 | 0.9172 | 0.9930 | 0.8986 | 1.0011 | NA | 1.0916 | 0.9972 | 0.8842 | 1.6743 | NA |
| GLUCURONIC ACID (CAS# 6556-12-3); (M-H)- | 0.9399 | 1.2103 | NA | 1.2801 | 1.2837 | 0.5387 | 0.7703 | 0.7696 | 0.9485 | 0.5503 | 0.8426 | 1.1194 | 1.2852 | 0.9933 | 1.4679 | NA |
| GLUTAMATE (CAS# 56-86-0); (M-H)- | 1.3637 | 1.1415 | 1.2149 | 1.0864 | 1.1197 | 0.8487 | 0.8269 | 0.7157 | 0.9036 | NA | 0.8167 | 0.9294 | 1.0076 | 0.8810 | 1.1442 | NA |
| GLUTAMINE (CAS# 56-85-9); (M-H)- | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.9788 | 1.0212 | NA | NA | NA | NA |
| GLUTARATE (CAS# 110-94-1); (M-H)- | 0.6979 | NA | 0.6907 | NA | NA | 1.9808 | NA | 1.8549 | NA | 0.8079 | NA | NA | 0.3872 | 1.0167 | 0.5640 | NA |
| GLUTATHIONE (CAS# 27025-41-8); (M-H)- | 0.9804 | 0.9420 | 0.7871 | 0.5599 | 0.7805 | 1.4284 | 1.0130 | 1.5134 | 0.9715 | 1.5624 | 0.8658 | 0.9676 | 0.9225 | 0.8976 | 0.8079 | NA |
| GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O] | 1.6559 | 0.7716 | 0.8047 | 0.8702 | 0.5556 | 1.6399 | 0.9040 | 0.9824 | 1.2354 | 0.9637 | 1.4012 | 0.9559 | 0.9379 | 0.9785 | 0.3430 | NA |
| GLYCEROL 2-PHOSPHATE (CAS# ); (M-H)- | NA | 1.4012 | NA | 0.5988 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| GLYCINE (CAS# 56-40-6); (M-H)- | NA | NA | NA | NA | NA | NA | NA | 1.0000 | NA | NA | NA | NA | NA | NA | NA | NA |
| GUANINE (CAS# 73-40-5); (M-H)- | NA | NA | NA | NA | 1.3214 | NA | NA | NA | 0.9613 | 0.7173 | NA | NA | NA | NA | NA | NA |
| GUANOSINE 5^-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M-H)- | 0.9823 | 1.3749 | 1.2879 | 0.9736 | 1.1039 | 0.9080 | 0.9864 | 0.7313 | 1.1932 | 0.9448 | 0.8239 | 1.0990 | 1.0809 | 0.6893 | 0.8204 | NA |
| GUANOSINE 5^-PHOSPHATE (CAS# 85-32-5); (2M-H)+ | 1.6523 | NA | 0.4812 | 1.4993 | 1.1978 | NA | NA | NA | NA | 0.2513 | NA | NA | 0.9182 | NA | NA | NA |
| GUANOSINE 5^-PHOSPHATE (CAS# 85-32-5); (M-H)- | 1.8223 | 1.3373 | 0.8406 | 1.7310 | 1.5186 | 0.3194 | 0.2510 | 0.4553 | 0.9396 | 0.5486 | 0.5752 | 1.8695 | 1.2561 | 1.0526 | 0.4830 | NA |
| GUANOSINE (CAS# 118-00-3); (M+CL)- | 1.0000 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| GUANOSINE (CAS# 118-00-3); (M-H)- | 1.4022 | 0.7446 | 0.8850 | 1.3327 | 2.0481 | 0.6680 | 0.9893 | 0.5741 | 0.9547 | 1.0757 | 0.5647 | 1.4204 | 0.5404 | 0.7517 | 1.0485 | NA |
| HEPTADECANOATE (CAS# 506-12-7); (M-H)- | 1.2814 | 0.6885 | 0.5755 | 1.0143 | 0.4716 | 0.5179 | 0.7954 | 0.8058 | 0.7624 | 0.8532 | 4.7656 | 0.4398 | 0.7787 | 0.5090 | 0.7408 | NA |
| HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)- | 1.0559 | 1.3260 | 0.6022 | 1.5097 | 2.0431 | 0.6753 | NA | NA | 0.7324 | NA | 1.8551 | 0.7729 | 0.4421 | 0.3521 | 0.6331 | NA |
| HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)- | 1.3910 | 1.1004 | 1.0438 | 0.9934 | 1.0745 | 1.2291 | 0.7325 | 0.7815 | 0.8238 | 1.1289 | 0.9978 | 0.5786 | 0.9666 | 1.1310 | 1.0271 | NA |
| HYPOXANTHINE (CAS# 68-94-0); (M-H)- | 1.0252 | 2.1335 | 1.4820 | 0.1423 | NA | 0.4048 | 0.8965 | 1.3621 | NA | 1.2731 | 0.6390 | 0.8138 | 0.7961 | 1.0382 | 0.9932 | NA |
| IMIDAZOLE-4-ACETATE (CAS# 645-65-8); (M-H)- | NA | NA | NA | NA | 0.9761 | NA | NA | NA | 0.9955 | NA | 1.0284 | NA | NA | NA | NA | NA |
| INOSINE (CAS# 58-63-9); (M+CL)- | NA | NA | NA | NA | 1.0000 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| INOSINE (CAS# 58-63-9); (M-H)- | 4.2608 | 0.2364 | 0.8895 | 1.2151 | 3.0949 | 0.3322 | 0.1384 | 0.1433 | 0.1871 | 0.1766 | 0.4150 | 1.6033 | 0.3670 | 1.7156 | 0.2250 | NA |
| ISOCITRATE (CAS# 320-77-4); (M-H)- | 1.0686 | 0.9136 | 0.9536 | 0.8551 | 0.8530 | 1.0432 | 1.1576 | 1.0120 | 1.0466 | 1.3046 | 1.0387 | 0.8934 | 1.0370 | 0.7666 | 1.0565 | NA |
| ISOLEUCINE (CAS# 73-32-5); (M-H)- | 1.0703 | 0.8330 | 1.0198 | 0.9261 | 0.8948 | 1.0376 | 1.2324 | 1.0626 | 1.1698 | 1.4845 | 0.8987 | 0.9484 | 0.9063 | 0.7217 | 0.7939 | NA |
| ITACONATE (CAS# 97-65-4); (M-H)- | 1.7662 | 2.8970 | NA | 0.3969 | 0.9550 | NA | 0.2243 | 1.2392 | NA | NA | 0.4752 | 0.7129 | 0.8876 | 1.2501 | 0.1957 | NA |
| JASMONIC ACID [ISTD] (CAS# 77026-92-7); (2M-H)- | 1.4444 | 0.8010 | 0.9328 | 0.5615 | 0.6062 | 1.3827 | 0.8757 | 0.7350 | 0.9769 | 1.7766 | 1.1455 | 0.9147 | 1.0469 | 0.7531 | 1.0469 | NA |
| JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M-H)- | 1.2205 | 0.9545 | 1.0039 | 0.8370 | 0.8005 | 1.1343 | 0.9555 | 0.8557 | 0.9810 | 1.2856 | 1.0619 | 0.9738 | 1.0102 | 0.8650 | 1.0607 | NA |
| KYNURENINE (CAS# 343-65-7); (M-H)- | 3.4801 | NA | 0.1360 | 0.0961 | 0.2341 | 2.6120 | 0.2420 | NA | 0.0955 | 0.1301 | 1.9741 | NA | NA | NA | NA | NA |
| L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)- | NA | 0.9777 | 1.0421 | 0.8588 | 0.8789 | 1.0712 | 0.9522 | 0.8475 | 0.9650 | 1.2876 | 1.1372 | 1.0498 | 0.9783 | 0.9536 | NA | NA |
| LACTOSE (CAS# 63-42-3); (M-H)- | NA | NA | NA | NA | NA | NA | 0.9283 | NA | NA | 1.0717 | NA | NA | NA | NA | NA | NA |
| L-ARGININE (CAS# 74-79-3); (M-H)- | 1.0830 | 1.1434 | 1.1779 | 0.4755 | 1.0574 | 1.0789 | 1.0954 | 0.9977 | 1.1812 | NA | 0.9826 | 0.8908 | 0.9774 | 1.0001 | 0.8586 | NA |
| L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M-H)- | 1.0553 | 1.2987 | 1.0898 | 1.0528 | 0.9451 | 1.0167 | NA | 0.7045 | 0.8193 | 0.7010 | NA | NA | 0.8118 | 1.1496 | 1.3554 | NA |
| LAURIC ACID (CAS# 143-07-7); (M-H)- | 1.2601 | 1.1151 | 1.0367 | 1.0670 | 1.1412 | 1.0564 | 0.7552 | 0.6346 | 0.8019 | 0.8030 | 1.9736 | 0.7765 | 0.8629 | 0.8849 | 0.8309 | NA |
| LEUCINE (CAS# 328-39-2); (M-H)- | 1.0579 | 1.0096 | 1.0019 | 0.9153 | 0.8845 | 1.0255 | 1.2181 | 1.0503 | 1.1563 | 1.4673 | 0.8821 | 0.9374 | 0.8957 | 0.7133 | 0.7847 | NA |
| L-GULONATE (CAS# 6322-07-2); (M-H)- | 0.9348 | 0.8584 | 0.9452 | 0.8297 | 0.9138 | 1.0176 | 0.8650 | 0.7218 | 1.1402 | 0.5005 | 1.3659 | 1.1808 | 1.3046 | 1.1516 | 1.2700 | NA |
| L-HISTIDINE (CAS# 71-00-1); (M-H)- | 1.0544 | 1.2071 | 1.1411 | 0.9186 | 0.9751 | 0.8243 | 1.1508 | 1.0234 | 0.9509 | 1.2444 | 0.8948 | 0.9696 | 0.8892 | 0.7762 | 0.9802 | NA |
| LIGNOCERIC ACID (CAS# 557-59-5); (M-H)- | 1.7561 | 2.8524 | 0.4868 | 1.7649 | 2.0123 | 0.4744 | 0.2663 | 0.2648 | 0.7490 | 0.3689 | 1.6204 | 0.7540 | 0.6499 | 0.2670 | 0.7129 | NA |
| LINOLEATE (CAS# 60-33-3); (M-H)- | 1.1915 | 0.9397 | 1.8521 | 1.2983 | 1.0739 | 0.4624 | 0.4602 | 0.3427 | 0.3908 | 0.5435 | 2.2493 | 1.6217 | 0.6948 | 1.1639 | 0.7153 | NA |
| L-METHIONINE SULFOXIMINE (CAS# 15985-39-4); (M-H)- | NA | 1.1554 | NA | NA | NA | 0.9061 | NA | NA | NA | NA | NA | NA | NA | NA | 0.9385 | NA |
| L-ORNITHINE (CAS# 70-26-8); (M-H)- | NA | 0.9136 | 1.0864 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| L-RHAMNOSE (CAS# 10030-85-0); (M+HCOO)- | NA | NA | NA | NA | NA | NA | NA | 0.7784 | NA | 1.2216 | NA | NA | NA | NA | NA | NA |
| L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)- | 1.1851 | 0.9784 | 0.9982 | 0.8704 | 0.8177 | 1.0500 | 0.9712 | 0.8792 | 0.9737 | 1.3735 | 1.0385 | 1.0030 | 0.9673 | 0.8568 | 1.0369 | NA |
| MALATE (CAS# 97-67-6); (M-H)- | 0.7594 | 1.0674 | 1.8680 | 0.7407 | 0.5536 | 1.2010 | NA | NA | 0.8783 | NA | 0.0320 | 0.6426 | 1.1104 | 1.7186 | 1.4282 | NA |
| MALATE (CAS# 97-67-6); (M-H)+[-H2O] | 1.1282 | 0.7029 | NA | 1.2275 | 1.1929 | NA | 0.9034 | 0.8718 | 0.9871 | NA | NA | 1.0958 | NA | 1.0065 | 0.8839 | NA |
| MALEAMATE (CAS# 557-24-4); (M-H)- | NA | NA | NA | NA | NA | NA | 1.0000 | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| MALEIC ACID (CAS# 110-16-7); (M-H)- | 0.7627 | 0.6684 | 0.4700 | 0.4017 | 4.7307 | 0.5957 | 0.3323 | 0.3805 | 0.4746 | 0.4966 | 3.9626 | 0.4594 | 0.4374 | 0.4209 | 0.4066 | NA |
| MALTOSE (CAS# 69-79-4); (M+HCOO)- | NA | 1.1145 | NA | 0.9157 | NA | 0.6891 | NA | 1.5865 | NA | NA | NA | NA | 0.6941 | NA | NA | NA |
| MANDELIC ACID (CAS# 611-71-2); (M-H)- | NA | NA | NA | NA | 0.8621 | 0.4502 | NA | NA | NA | NA | NA | NA | NA | 1.6878 | NA | NA |
| MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M-H)- | 0.5805 | 1.1621 | 1.1738 | 1.0890 | 2.5206 | 0.2777 | 0.1847 | 1.7706 | 0.1819 | 0.1920 | NA | 1.3782 | 1.0217 | 0.6686 | 1.7987 | NA |
| MELIBIOSE (CAS# 585-99-9); (M+HCOO)- | NA | 1.1145 | NA | 0.9157 | NA | 0.6891 | NA | 1.5865 | NA | NA | NA | NA | 0.6941 | NA | NA | NA |
| METHIONINE (CAS# 63-68-3); (M-H)- | 1.0692 | 2.1967 | 0.8382 | 1.2193 | 1.0590 | 0.8656 | 1.0006 | 0.5883 | 1.0636 | 0.7690 | 0.8837 | 1.0418 | 0.6590 | 0.7976 | 0.9485 | NA |
| METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+CL)- | 0.7823 | 0.3600 | 1.0260 | 2.0140 | 0.7999 | 0.3778 | NA | NA | NA | NA | NA | 1.6399 | NA | NA | NA | NA |
| METHYLMALONATE (CAS# 516-05-2); (M-H)- | 1.6806 | 1.3001 | 1.2585 | 1.0597 | 0.1022 | 1.0767 | 0.7511 | 0.7712 | 0.7446 | 0.8740 | 1.2559 | 1.0720 | 1.0497 | 1.0581 | 0.9454 | NA |
| MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)- | 0.8343 | 0.4475 | 0.7511 | 0.3756 | 0.5082 | 2.3354 | 0.4692 | 2.6257 | 0.3948 | 1.4052 | 1.1641 | 0.6215 | 0.7129 | 1.3543 | NA | NA |
| MYRISTIC ACID (CAS# 544-63-8); (M-H)- | 1.0682 | 0.9925 | 1.0784 | 1.0274 | 0.9017 | 0.7963 | 0.7439 | 0.7192 | 0.6761 | 0.6938 | 3.1120 | 0.8805 | 0.7721 | 0.8348 | 0.7030 | NA |
| MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)- | 0.3567 | 0.3700 | 0.4350 | 0.3831 | 0.5482 | 0.1773 | 0.2770 | 0.1780 | 0.1616 | 0.1299 | 9.4560 | 1.0288 | 0.3896 | 0.6668 | 0.4421 | NA |
| N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+CL)- | NA | 0.3331 | 0.7073 | 1.4836 | 1.9129 | NA | 1.3075 | 0.7687 | 1.3474 | 0.5314 | NA | 0.9433 | 1.0883 | 0.5765 | NA | NA |
| N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M-H)- | 2.3316 | 0.6029 | 0.5976 | 0.6087 | 0.6159 | 1.8485 | 0.8352 | 0.7528 | 0.9506 | 0.7253 | 2.0490 | 0.6719 | 0.7799 | 0.6301 | NA | NA |
| N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)- | 1.3870 | 0.8687 | 0.8911 | 1.1656 | 1.0887 | 1.0900 | 0.8856 | 0.8635 | 0.8277 | 1.2853 | 0.9998 | 1.0250 | 1.1499 | 0.7234 | 0.7488 | NA |
| N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)- | 1.3642 | 1.1402 | 1.2154 | 1.0868 | 1.1218 | 0.8478 | 0.8260 | 0.7149 | 0.9026 | NA | 0.8158 | 0.9307 | 1.0086 | 0.8821 | 1.1429 | NA |
| N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+CL)- | NA | 0.3331 | 0.7073 | 1.4836 | 1.9129 | NA | 1.3075 | 0.7687 | 1.3474 | 0.5314 | NA | 0.9433 | 1.0883 | 0.5765 | NA | NA |
| N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M-H)- | NA | NA | NA | NA | 1.4026 | NA | NA | NA | NA | NA | 0.8190 | NA | 0.7784 | NA | NA | NA |
| N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+CL)- | NA | 0.3331 | 0.7073 | 1.4836 | 1.9129 | NA | 1.3075 | 0.7687 | 1.3474 | 0.5314 | NA | 0.9433 | 1.0883 | 0.5765 | NA | NA |
| N-ACETYLGLYCINE (CAS# 543-24-8); (M-H)- | NA | 1.0226 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.9774 | NA |
| N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)- | 1.3707 | 0.9894 | 0.8003 | 1.0783 | 1.2328 | 1.2778 | 0.6877 | 0.2503 | 0.9757 | 0.1753 | 1.2496 | 1.2012 | 1.3848 | 1.0258 | 1.3000 | NA |
| N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)- | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.9612 | 0.9668 | 1.0720 | NA | NA |
| N-ACETYL-L-CYSTEINE (CAS# 616-91-1); (M-H)- | 1.0888 | NA | NA | 0.6514 | 0.7176 | 1.0714 | NA | 1.1676 | 0.8460 | 1.3420 | 1.1153 | NA | NA | NA | NA | NA |
| N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)- | 1.4482 | 0.8286 | 0.9362 | 0.7848 | 0.7019 | 1.4026 | 1.0586 | 0.9725 | 1.0458 | 1.4537 | 0.7829 | 0.9391 | 0.9777 | 0.7786 | 0.8888 | NA |
| N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)- | 1.2029 | 0.5558 | NA | 0.6336 | NA | 1.3553 | NA | NA | 0.9346 | 1.1824 | 1.1354 | NA | NA | NA | NA | NA |
| N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)- | NA | NA | NA | NA | 1.7865 | 0.2590 | NA | NA | NA | 0.9545 | NA | NA | NA | NA | NA | NA |
| NAD (CAS# 53-84-9); (M-H)- | 1.0927 | 1.1072 | 0.8440 | 0.8897 | 0.8233 | 0.9909 | 1.0937 | 1.0009 | 1.2024 | 1.1985 | 0.8719 | 1.0013 | 0.9834 | 0.8791 | 1.0210 | NA |
| N-AMIDINO-L-ASPARTATE (CAS# 6133-30-8); (M-H)+[-H2O] | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 1.0000 | NA | NA | NA |
| N-CYCLOHEXYLSULFAMIC ACID (CAS# 100-88-9); (2M-H)- | 1.0000 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| NERVONIC ACID (CAS# 506-37-6); (M-H)- | 1.2302 | 3.6393 | 0.3598 | 1.0925 | 1.8606 | 0.2507 | NA | NA | 0.5436 | 0.1318 | 0.8794 | 0.7028 | 0.4413 | NA | 0.8680 | NA |
| NICOTINAMIDE HYPOXANTHINE DINUCLEOTIDE (CAS# 22052-73-9); (M-H)- | 1.7139 | NA | NA | NA | NA | NA | 0.2357 | NA | NA | NA | NA | NA | NA | 1.0505 | NA | NA |
| NICOTINIC ACID ADENINE DINUCLEOTIDE PHOSPHATE (CAS# 5502-96-5); (M-H)- | NA | NA | NA | NA | NA | NA | NA | NA | 1.0000 | NA | NA | NA | NA | NA | NA | NA |
| N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)- | 1.3633 | 1.1415 | 1.2153 | 1.0864 | 1.1197 | 0.8487 | 0.8269 | 0.7157 | 0.9036 | NA | 0.8167 | 0.9294 | 1.0076 | 0.8810 | 1.1442 | NA |
| NONANOATE (CAS# 112-05-0); (M-H)- | 0.6611 | 1.6355 | 0.8676 | NA | NA | 0.8358 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| NORLEUCINE (CAS# 327-57-1); (M-H)- | 1.0578 | 1.0096 | 1.0024 | 0.9153 | 0.8844 | 1.0255 | 1.2181 | 1.0502 | 1.1562 | 1.4672 | 0.8825 | 0.9374 | 0.8957 | 0.7130 | 0.7847 | NA |
| OLEIC ACID (CAS# 112-80-1); (M-H)- | 1.4597 | 1.2486 | 1.6771 | 1.2198 | 1.1973 | 0.4251 | 0.4166 | 0.3276 | 0.4425 | 0.3199 | 2.8931 | 1.2467 | 0.6158 | 0.8892 | 0.6210 | NA |
| OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M-H)- | 0.6576 | 1.3203 | 2.0113 | 2.2814 | 0.7260 | 0.9220 | 0.5717 | 0.7069 | NA | 1.0501 | 0.7983 | 1.1116 | 0.4279 | 0.5782 | 0.8368 | NA |
| O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M-H)+ | NA | 1.4309 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.5691 | NA | NA |
| OPHTHALMIC ACID (CAS# 495-27-2); (M-H)- | 0.8449 | 1.2609 | 1.0999 | 0.6650 | 0.7325 | NA | NA | NA | 0.7972 | 1.5380 | 0.8777 | NA | NA | NA | 1.1839 | NA |
| OROTATE (CAS# 65-86-1); (M-H)- | NA | NA | 1.0007 | NA | 1.2027 | NA | 0.5357 | 1.0872 | NA | 1.1887 | NA | NA | NA | NA | 0.9849 | NA |
| O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M-H)- | 1.3835 | NA | NA | NA | NA | 0.0637 | NA | NA | NA | 1.5527 | NA | NA | NA | NA | NA | NA |
| OXALATE (CAS# 144-62-7); (M-H)- | NA | NA | NA | NA | NA | 1.0528 | NA | 1.1192 | NA | NA | NA | NA | NA | 0.8280 | NA | NA |
| OXALOACETATE (CAS# 328-42-7); (M-H)-[-H2O] | 1.0931 | 0.7846 | NA | NA | NA | NA | NA | 1.0373 | 1.0481 | NA | 1.0342 | NA | 1.0028 | NA | NA | NA |
| OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-2H)-2 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 1.0000 | NA | NA | NA | NA |
| OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M-H)- | 0.9804 | 0.9420 | 0.7871 | 0.5599 | 0.7805 | 1.4284 | 1.0130 | 1.5134 | 0.9715 | 1.5624 | 0.8658 | 0.9676 | 0.9225 | 0.8976 | 0.8079 | NA |
| PALATINOSE (CAS# 343336-76-5); (M+HCOO)- | NA | 1.1145 | NA | 0.9157 | NA | 0.6891 | NA | 1.5865 | NA | NA | NA | NA | 0.6941 | NA | NA | NA |
| PALMITATE (CAS# 57-10-3); (M-H)- | 1.0578 | 1.1034 | 1.0502 | 0.9731 | 0.8317 | 1.0782 | 0.8584 | 0.8604 | 0.8116 | 0.8245 | 2.3568 | 0.8336 | 0.7801 | 0.8568 | 0.7234 | NA |
| PALMITOLEIC ACID (CAS# 373-49-9); (M-H)- | 0.6740 | 0.6192 | 0.9078 | 0.6923 | 0.6877 | 0.3708 | 0.2538 | 0.2021 | 0.2051 | 0.2108 | 7.1836 | 1.1484 | 0.4892 | 0.8320 | 0.5232 | NA |
| PANTOTHENATE (CAS# 79-83-4); (M+CL)- | NA | NA | NA | NA | NA | 1.0000 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| PANTOTHENATE (CAS# 79-83-4); (M-H)- | 1.2910 | 0.7009 | 0.8042 | 0.7437 | 0.8045 | 1.3853 | 1.0531 | 1.1335 | 0.9051 | 1.7092 | 1.1339 | 0.8734 | 0.9730 | 0.7650 | 0.7244 | NA |
| PENICILLAMINE (CAS# 52-67-5); (2M-H)+[-H2] | NA | NA | NA | NA | NA | NA | NA | NA | 0.1954 | 1.8046 | NA | NA | NA | NA | NA | NA |
| PENTANOATE (CAS# 109-52-4); (M+HCOO)- | NA | NA | 1.0000 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| PHENYL ACETATE (CAS# 122-79-2); (M-H)- | 1.7973 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.7858 | NA | 0.4169 | NA | NA |
| PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)- | 1.6773 | 0.8371 | 0.9018 | 0.8216 | 0.8442 | 1.0647 | 0.9342 | 0.8211 | 0.7750 | 1.3398 | 1.3405 | 0.9618 | 0.9064 | 0.8921 | 0.8822 | NA |
| PHENYLALANINE (CAS# 63-91-2); (M-H)- | 1.0889 | 1.0129 | 1.0521 | 0.9013 | 0.9017 | 0.9751 | 1.1773 | 1.0253 | 1.0885 | 1.5033 | 0.9149 | 0.9468 | 0.8485 | 0.7514 | 0.8121 | NA |
| PHOSPHOCREATINE (CAS# 67-07-2); (M-H)- | NA | NA | NA | NA | NA | NA | NA | NA | NA | 1.0000 | NA | NA | NA | NA | NA | NA |
| PHTHALATE (CAS# 88-99-3); (M-H)- | 0.7135 | 0.7735 | 1.8454 | 0.6005 | 0.4366 | 2.2053 | 0.5655 | 2.6032 | 0.4920 | 1.2507 | 0.4798 | 0.3705 | 0.4021 | 0.9460 | 1.3152 | NA |
| PHYTANATE (CAS# 14721-66-5); (M-H)- | 1.2165 | 2.4810 | 0.9599 | 0.8737 | 0.8262 | 1.1319 | 0.8998 | 0.6948 | 0.8829 | 0.6439 | 1.3447 | 0.6048 | 0.7492 | 0.6796 | 1.0111 | NA |
| PINITOL (CAS# 10284-63-6); (M+CL)- | 0.7078 | 0.3924 | 0.9668 | 2.1950 | 0.7180 | 0.4117 | NA | NA | NA | NA | NA | 1.6084 | NA | NA | NA | NA |
| PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M-H)- | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 1.1603 | 0.8397 | NA | NA | NA |
| PROPENOATE (CAS# 79-10-7); (M-H)- | 0.8258 | 1.1786 | 1.8536 | 1.2423 | NA | 1.0528 | NA | 0.9209 | NA | NA | 0.9360 | 0.7776 | NA | 0.5372 | 0.6752 | NA |
| PROSTAGLANDIN E2 (CAS# 363-24-6); (M-H)- | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 1.0000 | NA | NA |
| PTERIN (CAS# 2236-60-4); (M-H)- | NA | NA | NA | NA | NA | 1.8206 | 0.7136 | NA | NA | NA | 0.4658 | NA | NA | NA | NA | NA |
| PURINE (CAS# 120-73-0); (M-H)- | 1.2283 | 0.6980 | NA | NA | 0.9756 | 0.8302 | 0.9551 | 1.1697 | 1.0392 | 1.0334 | 1.8061 | 1.0076 | 0.6660 | 0.8809 | 0.7099 | NA |
| PYRUVATE (CAS# 127-17-3); (M-H)- | 1.0199 | 0.7712 | 0.9114 | 0.9466 | 1.0395 | 1.1215 | 0.9709 | 1.0908 | 1.0054 | 1.2156 | 1.0016 | 1.1436 | 0.9697 | 0.8460 | 0.9465 | NA |
| RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+CL)- | 1.0000 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| RAFFINOSE (CAS# 512-69-6); (M+CL)- | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 1.0000 | NA | NA | NA | NA |
| RAFFINOSE (CAS# 512-69-6); (M+HCOO)- | NA | 1.3023 | NA | NA | NA | NA | NA | 0.7427 | 0.9550 | NA | NA | NA | NA | NA | NA | NA |
| RETINOATE (CAS# 302-79-4); (M-H)- | 1.0293 | 1.4500 | NA | NA | NA | 1.2691 | NA | 0.5451 | NA | NA | 0.7066 | NA | NA | NA | NA | NA |
| RIBITOL (CAS# 488-81-3); (M+CL)- | NA | 1.0000 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| (S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M-H)- | 1.2787 | 1.8997 | 1.1627 | 0.2386 | 0.4369 | 0.4832 | 1.0136 | 0.2324 | 0.5406 | NA | 1.6399 | NA | 1.6172 | 1.0862 | 1.3703 | NA |
| (S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)- | 0.8753 | 0.7746 | 0.7505 | 0.7252 | 0.9020 | 1.0729 | 1.4900 | 1.2759 | 1.0205 | 2.4760 | 0.9954 | 0.7159 | 0.6848 | 0.5577 | 0.6833 | NA |
| S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+CL)- | 1.1818 | NA | NA | NA | NA | NA | NA | 0.7365 | NA | 1.3550 | 0.7266 | NA | NA | NA | NA | NA |
| S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)- | 1.4982 | 0.7789 | 1.0473 | 0.9556 | 0.8084 | 1.2717 | 0.9873 | 0.8674 | 0.8618 | 1.4531 | 0.9364 | 0.9652 | 0.9740 | 0.7433 | 0.8514 | NA |
| SALICYLATE (CAS# 69-72-7); (M-H)- | 0.7816 | 0.7164 | 1.1220 | 0.5487 | 1.7548 | 1.1032 | 0.6838 | 0.4017 | 0.3098 | 0.4386 | 0.4229 | 1.5072 | 0.6293 | 3.7961 | 0.7838 | NA |
| (-)-SALSOLINOL (CAS# 27740-96-1); (M+CL)- | NA | NA | NA | 1.2133 | 1.5332 | NA | NA | 0.4272 | 0.9049 | NA | 0.8250 | 0.7807 | 0.9918 | 1.3239 | NA | NA |
| (S)-DIHYDROOROTATE (CAS# 5988-19-2); (M-H)- | NA | NA | NA | NA | 1.0000 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| SEBACIC ACID (CAS# 111-20-6); (M-H)- | 0.8745 | 0.8552 | 0.8826 | 0.8417 | 0.8626 | 1.2243 | 1.1559 | 1.3393 | 0.9945 | 1.2272 | 0.8687 | 0.9120 | 0.9893 | 0.9396 | 1.0326 | NA |
| SERINE (CAS# 56-45-1); (M-H)- | 1.1337 | 1.2749 | 1.1165 | 1.0197 | NA | 0.5992 | 1.1266 | NA | 1.0066 | 1.3557 | 0.6926 | 0.8515 | NA | 0.7629 | 1.0604 | NA |
| SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+CL)- | 0.9339 | 1.3393 | 1.1958 | 1.1548 | 1.2683 | 0.5576 | 0.7866 | 0.6183 | 0.8374 | 0.5398 | 0.7470 | 1.1634 | 1.1007 | 0.9632 | 1.7939 | NA |
| SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+HCOO)- | 1.0046 | NA | 1.4471 | 2.0180 | 0.7504 | NA | 0.6042 | 0.2977 | NA | NA | NA | NA | 0.8780 | NA | NA | NA |
| STACHYOSE (CAS# 54261-98-2); (M-H)- | 1.1084 | 0.7632 | 0.9204 | NA | NA | NA | 1.0391 | NA | NA | NA | 1.3483 | 0.9868 | NA | NA | 0.8338 | NA |
| STEARATE (CAS# 57-11-4); (M-H)- | 1.2831 | 1.6316 | 1.1621 | 1.0115 | 1.0463 | 1.2419 | 0.8568 | 0.8717 | 0.8585 | 0.8335 | 1.0920 | 0.7141 | 0.7555 | 0.8646 | 0.7768 | NA |
| SUBERIC ACID (CAS# 505-48-6); (M-H)- | 0.6665 | 0.5164 | 0.9098 | 0.4567 | 0.4602 | 1.9823 | 1.0343 | 2.6315 | 0.7275 | 1.4312 | 0.6265 | 0.6268 | 0.6568 | 1.2735 | NA | NA |
| SUCCINATE (CAS# 110-15-6); (M-H)- | 1.5750 | 1.2184 | 1.1889 | 1.0010 | 1.0133 | 1.0194 | 0.7039 | 0.7227 | 0.6954 | 0.8188 | 1.1770 | 1.0047 | 0.9837 | 0.9917 | 0.8860 | NA |
| SUCROSE (CAS# 57-50-1); (M+HCOO)- | NA | 1.1145 | NA | 0.9157 | NA | 0.6891 | NA | 1.5865 | NA | NA | NA | NA | 0.6941 | NA | NA | NA |
| TARTARIC ACID (CAS# 87-69-4); (M-H)- | NA | 0.9913 | 0.9645 | 0.9781 | 0.9755 | 0.4032 | 0.7243 | NA | 1.1572 | NA | 0.5797 | 0.7261 | 1.5606 | 1.2527 | 1.6868 | NA |
| TAURINE (CAS# 107-35-7); (M-H)- | 0.5274 | NA | NA | NA | NA | 2.6845 | NA | 0.3516 | 0.4707 | NA | NA | NA | 0.9658 | NA | NA | NA |
| TEREPHTHALATE (CAS# 100-21-0); (M-H)- | 0.7814 | 0.9829 | 0.3928 | NA | 0.6285 | 1.5093 | 0.7441 | 3.0287 | NA | 0.9352 | 0.3737 | NA | NA | 0.6234 | NA | NA |
| THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O] | 1.3642 | 1.1402 | 1.2154 | 1.0868 | 1.1218 | 0.8478 | 0.8260 | 0.7149 | 0.9026 | NA | 0.8158 | 0.9307 | 1.0086 | 0.8821 | 1.1429 | NA |
| THROMBOXANE B2 (CAS# 54397-85-2); (M-H)-[-H2O] | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 1.0000 | NA | NA |
| THYMINE (CAS# 65-71-4); (M-H)- | 0.8821 | 0.9404 | 0.7779 | 1.1884 | 0.8930 | 0.8542 | 1.1437 | 0.9377 | 0.9446 | 1.7783 | 0.6904 | 1.0776 | 1.0401 | 1.0646 | 0.7868 | NA |
| THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (M+CL)- | NA | NA | NA | 1.2210 | NA | NA | NA | NA | 0.7790 | NA | NA | NA | NA | NA | NA | NA |
| TRANS-ACONITATE (CAS# 4023-65-8); (M-H)- | 1.3105 | 0.9783 | 1.0247 | 1.0208 | 0.8879 | 1.3741 | 0.9604 | 0.9533 | 0.9272 | 0.8363 | 1.0595 | 1.0369 | 0.6955 | 0.7742 | 1.1604 | NA |
| TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)- | 1.4597 | 1.2486 | 1.6771 | 1.2198 | 1.1973 | 0.4251 | 0.4166 | 0.3276 | 0.4425 | 0.3199 | 2.8931 | 1.2467 | 0.6158 | 0.8892 | 0.6210 | NA |
| TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)- | 2.1839 | NA | 0.5136 | 0.4047 | 0.6801 | 2.2183 | 0.7094 | 0.8983 | 1.0335 | NA | 1.2626 | 0.7257 | 1.0160 | 0.6411 | 0.7128 | NA |
| TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O] | 0.9664 | 1.1283 | 0.6867 | 0.9083 | 1.0632 | 1.6928 | 0.8025 | 0.5731 | NA | 1.0253 | 1.2337 | 1.2764 | 0.7367 | 0.5773 | 1.3291 | NA |
| TRICOSANOIC ACID (CAS# 2433-96-7); (M-H)- | 1.3625 | 1.0231 | 0.4588 | 1.2315 | 1.4093 | NA | NA | NA | NA | 0.4064 | 1.5032 | 0.8181 | NA | NA | 0.7870 | NA |
| TRIDECANOIC ACID (CAS# 638-53-9); (M-H)- | 0.4304 | 0.4767 | 0.8043 | 0.5700 | 0.5284 | 1.1181 | 0.3055 | 0.4863 | 0.4456 | 0.5153 | 6.3612 | NA | 0.3392 | 0.6190 | NA | NA |
| TRYPTOPHAN (CAS# 73-22-3); (2M-H)- | NA | NA | NA | 0.8244 | 0.9154 | NA | 1.2603 | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| TRYPTOPHAN (CAS# 73-22-3); (M-H)- | 1.1064 | 1.0403 | 1.0464 | 0.9002 | 0.8574 | 0.9640 | 1.1544 | 0.9797 | 1.0352 | 1.5550 | 0.9307 | 0.9577 | 0.9106 | 0.7406 | 0.8215 | NA |
| TYROSINE (CAS# 60-18-4); (M-H)- | 0.9491 | 1.0878 | 1.0671 | 1.0416 | 1.0790 | 0.8974 | 1.2488 | 1.0237 | NA | 1.3444 | 0.8426 | 0.9217 | 0.8885 | 0.7086 | 0.8999 | NA |
| UDP-GALACTOSE (CAS# 2956-16-3); (M-H)- | NA | NA | 1.2556 | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.7444 | NA | NA | NA |
| UDP-GLUCOSE (CAS# 133-89-1); (M-H)- | NA | NA | 1.2590 | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.7410 | NA | NA | NA |
| UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M-H)- | 0.3882 | 2.6390 | 1.4928 | 1.0708 | 0.8265 | 0.1612 | 1.2195 | 0.7621 | 0.9451 | 0.7665 | 0.2219 | 1.0470 | 0.5892 | 0.3913 | 2.4791 | NA |
| UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M-H)+[-H2O] | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 1.0000 | NA | NA |
| UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M-H)- | NA | NA | NA | NA | NA | NA | 1.2474 | NA | NA | NA | NA | 1.1991 | 0.5535 | NA | NA | NA |
| URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M-H)- | NA | NA | 0.9393 | NA | NA | NA | NA | 1.0205 | NA | 1.1158 | NA | NA | NA | NA | 0.9245 | NA |
| URATE (CAS# 69-93-2); (M-H)- | 1.0452 | 0.9108 | 0.6897 | 1.3565 | 1.0526 | 1.1079 | 1.2553 | 1.1797 | 1.2185 | 1.6648 | 0.8722 | 0.7127 | 0.7910 | 0.8468 | 0.2964 | NA |
| URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M-H)- | 2.9132 | 1.7823 | 1.3559 | 1.2459 | 1.5209 | 0.6233 | 0.1241 | 0.0288 | 0.2503 | 0.0131 | 1.1093 | 1.4813 | 0.7046 | 1.2474 | 0.5994 | NA |
| URIDINE (CAS# 58-96-8); (M+CL)- | 1.8552 | 0.8360 | 1.0246 | 1.2085 | 1.4210 | 0.7025 | 0.9627 | 0.4495 | NA | 0.5805 | 1.0806 | 1.3472 | 0.5769 | 1.1367 | 0.8181 | NA |
| URIDINE (CAS# 58-96-8); (M-H)- | 0.9078 | 1.1227 | 0.4541 | NA | 0.6158 | NA | NA | NA | NA | NA | 0.4776 | 1.5353 | NA | 1.5634 | 1.3234 | NA |
| URIDINE (CAS# 58-96-8); (M+HCOO)- | NA | 0.0416 | 0.9156 | NA | 0.1400 | NA | NA | NA | NA | NA | NA | 1.7058 | 1.3943 | 1.3541 | 1.4486 | NA |
| UROCANATE (CAS# 104-98-3); (M-H)- | 1.1663 | 0.8947 | 1.1248 | 0.7645 | 0.8349 | NA | 0.8605 | 1.4487 | 0.7059 | 1.0358 | 0.6938 | 0.7338 | 1.1599 | 1.2701 | 1.3063 | NA |
| URSODIOL (CAS# 128-13-2); (M-H)- | NA | NA | NA | NA | NA | 1.0000 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| URSODIOL (CAS# 128-13-2); (M+HCOO)- | NA | NA | NA | NA | NA | 1.0000 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| VALINE (CAS# 72-18-4); (M-H)- | NA | 1.6831 | 1.2788 | 0.5083 | NA | NA | NA | NA | NA | NA | NA | NA | 0.5299 | NA | NA | NA |
| XANTHINE (CAS# 69-89-6); (M-H)- | 0.8196 | 0.8896 | 0.7693 | 1.8912 | 1.4942 | 0.6116 | 1.0514 | 0.8257 | 0.9616 | 1.3202 | 0.6960 | 1.0396 | 1.0411 | 0.8769 | 0.7118 | NA |
| XANTHOSINE 5^-PHOSPHATE (CAS# 523-98-8); (M-H)- | NA | NA | NA | NA | 0.5089 | NA | NA | 1.1657 | 0.6587 | 1.6042 | NA | NA | NA | NA | 1.0624 | NA |
| XANTHOSINE (CAS# 146-80-5); (M-H)- | 1.0971 | NA | NA | NA | 1.1073 | NA | NA | NA | NA | 0.7956 | NA | NA | NA | NA | NA | NA |
| XYLOSE (CAS# 58-86-6); (M+HCOO)- | 0.9285 | 0.8628 | 0.9389 | 0.8241 | 0.9077 | 1.0637 | 0.8592 | 0.7322 | 1.1325 | 0.4971 | 1.3568 | 1.1852 | 1.3058 | 1.1439 | 1.2615 | NA |
| ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)- | 1.2395 | 0.9262 | 0.9705 | 0.9333 | 0.8380 | 1.0880 | 0.9558 | 0.9466 | 0.9022 | 1.2498 | 1.0898 | 0.9396 | 0.9992 | 0.9174 | 1.0040 | NA |
| ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)- | 1.1776 | 0.9502 | 1.0277 | 0.9223 | 0.8935 | 1.0182 | 0.9099 | 0.8944 | 0.8861 | 1.2244 | 1.1027 | 1.0320 | 0.9413 | 0.9741 | 1.0456 | NA |
Factors:
| F1 | Cell Type:BS4 | Stimulation:IFN-G |
| F2 | Cell Type:BS4 | Stimulation:IL-17A |
| F3 | Cell Type:BS4 | Stimulation:TNF-alpha |
| F4 | Cell Type:BS4 | Stimulation:TNF-alpha+IL-17A |
| F5 | Cell Type:BS4 | Stimulation:Untreated |
| F6 | Cell Type:HAHA | Stimulation:IFN-G |
| F7 | Cell Type:HAHA | Stimulation:IL-17A |
| F8 | Cell Type:HAHA | Stimulation:TNF-alpha |
| F9 | Cell Type:HAHA | Stimulation:TNF-alpha+IL-17A |
| F10 | Cell Type:HAHA | Stimulation:Untreated |
| F11 | Cell Type:PAK | Stimulation:IFN-G |
| F12 | Cell Type:PAK | Stimulation:IL-17A |
| F13 | Cell Type:PAK | Stimulation:TNF-alpha |
| F14 | Cell Type:PAK | Stimulation:TNF-alpha+IL-17A |
| F15 | Cell Type:PAK | Stimulation:Untreated |
| F16 | Cell Type:POOLED | Stimulation:POOLED |
