Data for (Study ST000775)
(Analysis AN001222)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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M-H)- | NA | NA | 0.7224 | 0.8026 | 1.4316 | NA | 0.9330 | NA | 0.9104 | 1.0072 | 0.8520 | NA | NA | 1.0355 | 1.0454 | 0.7633 | 0.8029 | 0.7407 | 0.7506 | 1.1330 | 0.8899 | 0.8429 | NA | 0.9761 | 0.8273 | 1.1924 | NA | 1.3564 | NA | 1.9780 | 1.1228 | 0.8839 | NA |
| 11-DEOXYCORTISOL (CAS# 152-58-9); (M+HCOO)- | NA | 1.1161 | 0.5717 | NA | 1.0821 | 1.1011 | 1.7963 | NA | NA | NA | 0.7891 | 0.7309 | 0.8235 | NA | 0.7139 | NA | NA | NA | 0.7475 | NA | 0.7697 | NA | 1.7358 | NA | NA | 0.9399 | NA | NA | 0.8710 | 0.7887 | 2.0082 | 0.4145 | NA |
| 16:0-18:0 PC (CAS# 59403-51-9); (M+CL)- | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.8861 | 2.0020 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.3836 | NA | 1.2658 | NA | 0.8048 | NA | 0.6577 | NA | NA | NA | NA | NA |
| 16:0 LYSO PC (CAS# 17364-16-8); (M+CL)- | 0.2493 | 0.4312 | 0.6267 | 0.8347 | 1.0842 | 1.3100 | 1.0274 | 1.1084 | 1.3214 | 1.4275 | 1.3844 | 1.2807 | 0.8062 | 1.0583 | 0.9929 | 0.9794 | 0.7299 | 0.8528 | 1.2365 | 1.0799 | 0.8802 | 1.5444 | 0.7195 | 1.3400 | 1.1661 | 1.1756 | 0.5068 | 1.4765 | 0.4174 | 1.2580 | 0.5466 | 1.1471 | NA |
| 16:0 LYSO PC (CAS# 17364-16-8); (M+HCOO)- | 0.2539 | 0.4193 | 0.6702 | 0.8251 | 1.0200 | 1.2790 | 0.9796 | 1.0214 | 1.3509 | 1.4938 | 1.4648 | 1.4189 | 0.8705 | 1.1087 | 1.0673 | 1.0401 | 0.7313 | 0.9010 | 1.3031 | 1.0914 | 0.8585 | 1.6346 | 0.7688 | 1.4264 | 1.1310 | 1.0862 | 0.4473 | 1.3609 | 0.3443 | 1.0447 | 0.4473 | 1.1396 | NA |
| 18:0 LYSO-PE (CAS# 69747-55-3); (M-H)- | 0.2462 | 0.8364 | 0.4325 | 1.2970 | 0.7990 | 1.2304 | 0.5704 | 1.2281 | 1.2287 | 1.9612 | 2.0465 | 1.1669 | 0.5732 | 1.2934 | 0.7773 | 0.7200 | 0.2398 | 0.4060 | 0.9356 | 0.9470 | 0.6275 | 2.1867 | 0.3679 | 1.3341 | 1.0779 | 0.9359 | NA | 2.8666 | 0.2689 | 0.7820 | 0.7000 | 0.9168 | NA |
| 1-HYDROXY-2-NAPHTHOATE (CAS# 86-48-6); (M-H)- | NA | NA | NA | NA | NA | NA | NA | NA | 1.0839 | NA | 0.9161 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| 1-METHYLADENOSINE (CAS# 15763-06-1); (M+CL)- | 1.0226 | 1.4084 | 0.5805 | 1.0910 | 1.0516 | 0.8881 | 1.0663 | 0.8946 | 0.7971 | 1.2240 | 0.6280 | 0.9009 | 0.8633 | 1.0218 | 0.5393 | 0.9070 | 0.2938 | 1.1021 | 0.8513 | 1.1744 | 1.0394 | 1.0832 | 0.9055 | 0.7323 | 1.1868 | 1.5464 | 1.4529 | 1.5063 | 0.9984 | 1.0991 | 1.2405 | 0.9032 | NA |
| 1-METHYLADENOSINE (CAS# 15763-06-1); (M+HCOO)- | 0.9784 | 1.5088 | 0.5304 | 0.8987 | NA | NA | 1.3827 | NA | NA | 1.0820 | NA | 1.1343 | NA | 1.0047 | NA | 0.8384 | NA | 0.9285 | NA | 1.0134 | 1.1135 | NA | NA | NA | 0.8021 | NA | 0.9857 | NA | 0.6759 | NA | 1.1222 | NA | NA |
| 1-METHYLXANTHINE (CAS# 6136-37-4); (M-H)- | 2.0106 | 1.2701 | 0.7503 | 0.3215 | 10.7745 | 0.2041 | 0.0483 | 0.3765 | 0.1334 | 0.0457 | 0.1049 | 0.0377 | NA | NA | 0.1317 | NA | 0.0372 | 0.6059 | 0.2538 | 1.1231 | 0.5528 | 0.0761 | 1.0350 | 0.1475 | 0.1413 | 0.5668 | 4.4463 | 2.5087 | 0.5974 | 0.0556 | 0.4428 | 0.2003 | NA |
| 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+HCOO)- | NA | NA | NA | NA | NA | 0.1427 | NA | NA | NA | NA | 0.2684 | 0.7918 | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.2252 | NA | 0.2946 | 0.1684 | 1.4010 | NA | 2.1599 | 0.2021 | 1.3217 | NA | 4.0241 | NA |
| (2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M-H)- | 1.3674 | 0.9058 | 1.4074 | 0.9867 | NA | 0.9968 | 0.1189 | NA | NA | 1.3510 | NA | 1.2405 | 0.9983 | NA | 0.8727 | NA | 0.5823 | 0.8015 | NA | 1.1381 | 0.9486 | NA | 1.0105 | NA | NA | 1.1090 | 0.7150 | NA | 0.9193 | 1.3090 | NA | 1.2213 | NA |
| 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+CL)- | 3.0218 | 1.0816 | NA | NA | 1.6113 | 1.2739 | 0.8548 | NA | 0.4779 | 0.4893 | 0.8719 | 0.6070 | 0.9028 | 1.2830 | NA | 0.5243 | NA | 0.5810 | 1.1884 | 1.0108 | 0.6939 | 1.3453 | 1.2939 | 1.6305 | 0.8542 | 0.6753 | 1.4617 | 0.7582 | NA | 0.5988 | 0.3254 | 0.5830 | NA |
| 2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M-H)- | 1.3663 | 1.8414 | 0.8480 | 1.3595 | 1.3862 | 1.6889 | 1.6601 | 0.9613 | 0.8873 | 0.0400 | 1.0590 | 0.0383 | 1.2505 | 0.8207 | 1.5020 | 0.0449 | 1.1227 | 1.3162 | 0.0411 | 1.4031 | 0.6668 | 0.2321 | 0.8236 | 0.1055 | 1.5859 | 1.3518 | 1.6957 | 0.8533 | 1.4195 | 0.0694 | 0.9163 | 1.6427 | NA |
| 2-HYDROXYBUTYRATE (CAS# ); (M-H)- | 0.9254 | 0.5797 | 0.5702 | 0.6589 | 0.6844 | 0.7646 | 1.1623 | 1.1233 | 0.6169 | 1.3629 | 0.6603 | 0.8765 | 1.0088 | 1.3822 | 0.7625 | 0.9827 | 0.3989 | 0.5995 | 0.8913 | 0.8256 | 1.3000 | 1.9298 | 0.8236 | 1.7307 | 0.9277 | 1.7501 | 1.4017 | 1.2869 | 0.8229 | 1.2921 | 0.9366 | 0.9612 | NA |
| 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M-H)- | 1.2548 | 1.3249 | 0.4045 | 0.9998 | 1.2766 | 1.1708 | 1.2156 | 0.5593 | 1.0846 | 0.6694 | 0.9325 | 1.0435 | 0.9000 | 1.1026 | 0.9148 | NA | NA | 0.7415 | 0.3473 | 1.2950 | 0.8762 | 0.3454 | 0.7155 | 0.7233 | 1.2935 | 2.7345 | 1.3561 | 1.3425 | 0.8568 | 0.4814 | 1.2076 | 0.8299 | NA |
| 2-METHYLMALEATE (CAS# 498-23-7); (M-H)- | NA | NA | 0.1723 | NA | 0.8635 | 0.8972 | NA | NA | 0.6998 | 1.2616 | 1.2164 | NA | NA | 1.2354 | NA | 0.7375 | NA | 1.0441 | 0.6663 | 1.3256 | 1.1180 | 1.5215 | 1.4174 | 0.1567 | 1.2157 | 0.9759 | NA | 1.4752 | NA | NA | NA | NA | NA |
| 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M-H)- | 0.7394 | 1.0632 | 0.9017 | 0.7432 | 1.2838 | 1.1018 | 1.2628 | 1.1860 | 0.8151 | 1.6360 | 0.8447 | 1.1992 | 0.5853 | 1.2279 | 0.6461 | 1.0063 | 0.3167 | 0.8474 | 1.0339 | 0.8304 | 1.2210 | 1.1901 | 0.9435 | 1.8734 | 0.8799 | 0.9768 | 0.8433 | 1.1266 | 0.6175 | 1.2159 | 1.0606 | 0.7807 | NA |
| 3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+CL)-[-H2O] | NA | NA | NA | NA | 1.0000 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| 3BETA-HYDROXYANDROST-5-EN-17-ONE 3-SULFATE (CAS# ); (M-H)- | 1.4428 | 1.5489 | 0.9495 | 1.0446 | 1.6240 | 2.7952 | 2.0811 | 2.1133 | 0.4262 | 1.4560 | 0.5039 | 1.4370 | 1.2451 | 0.8954 | 1.1279 | 2.2770 | 0.2508 | 0.7429 | 1.0554 | 0.8540 | 0.1638 | 0.0056 | 0.1963 | 0.0122 | 0.1910 | 0.4632 | 0.3272 | 0.2949 | 1.5515 | 0.1352 | 2.6562 | 0.1317 | NA |
| 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M-H)- | 0.8242 | 1.2836 | 0.7152 | 1.0227 | 0.9868 | 1.0032 | 0.4874 | 1.0324 | 0.9047 | 1.0723 | 0.5039 | 0.8392 | 0.8031 | 0.9114 | 0.7028 | 1.0412 | 0.1261 | 0.6801 | 0.9929 | 0.9202 | 1.2307 | 1.2113 | 0.7726 | 2.1483 | 0.8952 | 2.0229 | 1.1643 | 1.0971 | 1.0691 | 1.0000 | 1.2482 | 1.2868 | NA |
| 3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M-H)- | 0.9260 | 1.9675 | 0.5884 | 1.3778 | 0.8821 | 0.7884 | 1.0856 | 0.8595 | 1.2747 | 0.7514 | 0.8263 | 1.0242 | 1.0041 | 1.3043 | 0.9057 | 0.7339 | 0.4071 | 1.2468 | 0.7583 | 0.8253 | 0.9694 | 0.9353 | 0.7570 | 0.5997 | 1.1364 | 1.0249 | 1.4396 | 0.9073 | 1.1172 | 1.1051 | 1.7501 | 0.7207 | NA |
| 3-HYDROXYKYNURENINE (CAS# 2147-61-7); (M-H)- | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.5403 | NA | 1.4597 | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| 3-HYDROXYPHENYLACETATE (CAS# 621-37-4); (M-H)- | 0.6562 | NA | 0.2712 | NA | NA | NA | NA | 0.0535 | 0.2715 | NA | 0.2145 | NA | NA | NA | NA | NA | 0.7540 | NA | NA | 1.1581 | 3.2839 | NA | 2.8801 | NA | NA | NA | NA | NA | 0.3794 | NA | 1.0776 | NA | NA |
| 3-METHOXY-4-HYDROXYMANDELATE (CAS# 55-10-7); (M-H)- | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.9841 | NA | NA | 1.0159 | NA | NA | NA | NA |
| 3-METHOXYTYROSINE (CAS# 4214-13-5); (M-H)- | NA | 1.0685 | NA | 0.6675 | NA | NA | NA | 1.3200 | NA | 0.8132 | NA | NA | NA | 1.0853 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 1.0455 | NA | NA | NA |
| 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M-H)- | 1.2504 | 1.3100 | 0.4000 | 0.9894 | 1.2622 | 1.1576 | 1.1946 | 0.5568 | 1.0724 | 0.6618 | 0.9932 | 1.0317 | 0.8899 | 1.2573 | 0.8433 | NA | NA | 0.7331 | 0.3445 | 1.2804 | 0.8663 | 0.2807 | 0.7074 | 0.8623 | 1.2790 | 2.7037 | 1.3402 | 1.3854 | 0.8472 | 0.4704 | 1.1250 | 0.9038 | NA |
| 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M-H)- | NA | NA | NA | NA | 1.1261 | NA | NA | 0.8681 | NA | 0.8742 | NA | NA | NA | 1.5338 | 0.8934 | NA | NA | 0.6289 | NA | NA | 0.8218 | 0.9597 | NA | NA | NA | 1.5844 | 1.1933 | NA | NA | 0.9716 | 0.7516 | 0.7930 | NA |
| 3-METHYLXANTHINE (CAS# 1076-22-8); (M-H)- | 1.5155 | 0.9551 | 0.5648 | 0.9541 | 8.1215 | 0.1538 | 3.0843 | 0.2838 | 0.3769 | 1.3773 | 0.3881 | NA | NA | NA | 0.0993 | NA | NA | 0.6055 | 0.0408 | 0.8465 | 0.1483 | 0.0573 | 0.3692 | 0.1112 | 0.1065 | 0.4551 | 3.3514 | 1.8910 | 0.6166 | 0.0412 | 0.3337 | 0.1510 | NA |
| 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M-H)- | 0.6752 | 1.3991 | 0.5366 | 0.9748 | 1.0712 | NA | 1.2523 | NA | 0.4970 | 0.9818 | 0.6664 | NA | NA | NA | NA | 0.9565 | 0.2944 | 0.6890 | 1.1083 | 0.9688 | 0.6829 | 1.1178 | 0.8248 | NA | 1.1008 | 2.3528 | 1.1296 | 1.9083 | 0.6832 | 1.3012 | NA | 0.8273 | NA |
| 4-ACETAMINOPHEN SULFATE (CAS# 32113-41-0); (M-H)- | NA | NA | NA | NA | NA | 0.7903 | NA | NA | 0.0017 | 0.0027 | 2.0624 | 2.5232 | 0.0021 | NA | 2.3147 | 0.6957 | 0.8512 | NA | 0.0572 | NA | NA | NA | NA | 3.6521 | 0.0007 | NA | 0.0035 | NA | NA | 0.0007 | 2.0418 | NA | NA |
| 4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M-H)- | 0.9363 | 1.9819 | 0.6030 | 1.3947 | 0.8866 | 0.7667 | 1.0105 | 0.8681 | 1.2691 | 0.7589 | 0.9367 | 0.9482 | 0.9907 | 1.3341 | 0.9270 | 0.7158 | 0.3949 | 1.2428 | 0.7952 | 0.8335 | 0.9832 | 0.9654 | 0.7433 | 0.6057 | 1.1478 | 0.9216 | 1.4933 | 0.9164 | 1.0730 | 1.0938 | 1.7617 | 0.7004 | NA |
| 4-HYDROXYBENZOATE (CAS# 99-96-7); (M-H)- | 2.1428 | 0.1448 | 1.2782 | 0.3111 | 0.3118 | NA | 3.4428 | NA | 0.2184 | 8.9806 | 0.4482 | 0.1253 | 0.2127 | 0.4746 | NA | 0.2585 | NA | 0.2722 | 0.2334 | 0.2139 | 0.8665 | 0.1618 | 2.4619 | NA | NA | 0.3042 | 0.2116 | 0.2491 | 0.7857 | 0.3962 | 1.3421 | 0.1515 | NA |
| 4-METHYL-2-OXOPENTANOATE (CAS# 816-66-0); (M-H)- | 0.6814 | 0.7193 | 0.7864 | 0.5632 | 1.0143 | 1.4360 | 1.0978 | 0.8983 | 0.7058 | 1.1614 | 0.8300 | 1.1904 | 1.0925 | 1.4185 | 1.1475 | 1.1224 | 0.4025 | 0.6388 | 1.2025 | 0.8006 | 1.1992 | 1.4520 | 0.9076 | 1.8707 | 0.8623 | 0.9113 | 0.6789 | 1.3124 | 0.6707 | 1.2069 | 1.1200 | 0.8982 | NA |
| 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M-H)- | 0.6813 | 0.7192 | 0.7864 | 0.5632 | 1.0143 | 1.4353 | 1.0980 | 0.8983 | 0.7058 | 1.1613 | 0.8300 | 1.1903 | 1.0924 | 1.4187 | 1.1475 | 1.1225 | 0.4025 | 0.6388 | 1.2025 | 0.8005 | 1.1992 | 1.4519 | 0.9073 | 1.8707 | 0.8624 | 0.9113 | 0.6789 | 1.3124 | 0.6707 | 1.2069 | 1.1213 | 0.8982 | NA |
| 4-NITROBENZOIC ACID (CAS# 62-23-7); (M-H)- | 0.6647 | 0.8933 | 0.4716 | 0.6933 | 1.1568 | 1.0814 | 1.0907 | 1.0980 | 1.0235 | 1.1336 | 1.1670 | 1.0863 | 0.9652 | 1.2864 | 0.9521 | 1.0096 | 0.3381 | 0.9985 | 0.9073 | 1.1824 | 1.1221 | 1.1304 | 0.9568 | 1.1097 | 1.1034 | 1.1601 | 0.9935 | 1.1915 | 0.5888 | 1.1501 | 1.1441 | 1.1497 | NA |
| 4-NITROPHENOL (CAS# 100-02-7); (M-H)- | 0.8372 | 0.9821 | 0.6595 | 0.8038 | 0.9872 | 0.9355 | 0.9177 | 0.9835 | 0.8396 | 0.9607 | 0.9323 | 1.2437 | 2.6943 | 1.0445 | 0.8657 | 0.9321 | 0.2883 | 0.9275 | 0.8591 | 1.0944 | 1.0397 | 1.1221 | 0.8180 | 1.0770 | 1.0563 | 1.1172 | 1.0052 | 1.1553 | 0.5947 | 1.1523 | 1.0582 | 1.0152 | NA |
| 4-PYRIDOXATE (CAS# 82-82-6); (M-H)- | 0.4218 | NA | NA | 0.3901 | 0.7628 | 0.4383 | 1.3471 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.5399 | NA | 0.9378 | 0.6518 | 0.7138 | 1.5082 | NA | 2.1449 | 0.4735 | 3.2965 | 0.3734 | NA |
| 5^-DEOXYADENOSINE (CAS# 4754-39-6); (M+HCOO)- | NA | NA | NA | NA | NA | NA | NA | 1.7380 | NA | NA | NA | NA | 0.7398 | NA | NA | NA | NA | 0.6131 | 1.0579 | NA | 1.5609 | 1.5175 | 0.8770 | NA | 0.4449 | 1.0451 | NA | NA | NA | NA | NA | 0.4057 | NA |
| 5-HYDROXY OMEPRAZOLE (CAS# 92340-57-3); (M-H)- | NA | NA | NA | NA | NA | NA | NA | NA | 1.7215 | NA | 0.2785 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M-H)- | 0.8256 | 0.6475 | 0.7601 | 1.1606 | 0.9921 | NA | NA | 0.9153 | NA | 0.9666 | 0.7240 | NA | 0.8805 | NA | 0.9469 | NA | 0.3087 | NA | 1.0345 | 1.2834 | 0.6489 | 1.4085 | 0.6874 | 1.2486 | 1.0395 | NA | 1.4671 | 1.9265 | 0.9880 | 1.2839 | 0.9169 | 0.9389 | NA |
| 5^-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+CL)- | NA | 0.7249 | 0.5046 | NA | 1.6481 | NA | 1.5123 | NA | NA | 1.2783 | NA | 1.1279 | NA | NA | NA | NA | NA | 0.6414 | 0.6443 | NA | 1.1518 | NA | 1.1005 | NA | NA | NA | 0.6658 | NA | NA | NA | NA | NA | NA |
| 5-VALEROLACTONE (CAS# 542-28-9); (M+HCOO)- | NA | NA | 0.5710 | NA | NA | NA | 0.9657 | NA | NA | NA | NA | 1.4401 | 0.7764 | 2.1657 | NA | NA | 0.4139 | 0.7254 | NA | 1.0060 | 1.1348 | NA | 0.9936 | 1.1489 | NA | NA | 0.8818 | NA | NA | NA | 0.7766 | NA | NA |
| 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M-H)- | NA | NA | NA | NA | 1.1253 | NA | NA | 0.8675 | NA | 0.8736 | NA | NA | NA | 1.5327 | 0.8928 | NA | NA | 0.6404 | NA | NA | 0.8212 | 0.9590 | NA | NA | NA | 1.5832 | 1.1924 | NA | NA | 0.9683 | 0.7510 | 0.7924 | NA |
| ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M-H)- | NA | NA | NA | NA | NA | 0.3981 | NA | NA | NA | NA | 1.5662 | 1.3873 | NA | NA | 1.3578 | 0.4919 | 0.3497 | NA | NA | NA | NA | NA | NA | 1.6053 | NA | NA | NA | NA | NA | NA | 0.8437 | NA | NA |
| ADENOSINE 5^-MONOPHOSPHATE (CAS# 61-19-8); (M-H)- | NA | NA | NA | NA | NA | NA | NA | NA | 1.2373 | NA | NA | NA | NA | NA | NA | NA | NA | 1.0033 | NA | NA | NA | NA | NA | NA | NA | NA | 1.4452 | NA | NA | 0.3143 | NA | NA | NA |
| ADIPIC ACID (CAS# 124-04-9 ); (M-H)- | 1.2508 | 1.3104 | 0.4001 | 0.9897 | 1.2626 | 1.1580 | 1.1949 | 0.5570 | 1.0728 | 0.6620 | 0.9935 | 1.0320 | 0.8902 | 1.2577 | 0.8435 | NA | NA | 0.7334 | 0.3446 | 1.2808 | 0.8666 | 0.2808 | 0.7076 | 0.8625 | 1.2793 | 2.7046 | 1.3406 | 1.3858 | 0.8474 | 0.4705 | 1.1162 | 0.9041 | NA |
| ALLANTOIN (CAS# 97-59-6); (M-H)- | NA | NA | NA | 1.6888 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.3112 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| ALLOSE (CAS# 2595-97-3); (M-H)+[-H2O] | 0.8523 | 1.2348 | 0.5977 | 0.9867 | 0.9229 | 0.9547 | 1.0381 | 1.0174 | 0.9322 | 0.9867 | 0.8149 | 0.7229 | 0.7787 | 0.7500 | 0.6925 | 1.0555 | 0.1224 | 0.6800 | 0.9784 | 0.8862 | 1.2128 | 1.1936 | 0.7728 | 2.1090 | 0.8871 | 1.9935 | 1.3918 | 1.0827 | 0.9615 | 1.1818 | 1.1865 | 1.0217 | NA |
| ALPHA-HYDROXYISOBUTYRIC ACID (CAS# 594-61-6); (M-H)- | 0.8296 | 0.5651 | 0.5795 | 0.6424 | NA | 1.1603 | 1.1331 | 1.0951 | 0.6014 | 1.3288 | 0.6437 | 0.8546 | 0.9835 | 1.3475 | 0.7434 | 0.9581 | 0.4139 | 0.6069 | 0.8689 | 0.8049 | 1.2674 | 1.9085 | 0.8322 | 1.6873 | 0.9044 | 1.7062 | 1.3665 | 1.2546 | 0.8023 | 1.2597 | 0.9131 | 0.9371 | NA |
| ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+HCOO)- | 0.6523 | 0.6059 | 0.6206 | 1.1551 | 1.0152 | 1.0548 | 0.9993 | 0.7287 | 1.0697 | 1.1779 | 0.8267 | 1.2081 | 1.0469 | 1.0853 | 0.9266 | 1.1350 | 0.9069 | 0.8242 | 1.1582 | 0.9543 | 1.0427 | 1.1136 | 0.8629 | 0.9950 | 1.1460 | 1.1685 | 1.1169 | 0.9954 | 1.0148 | 1.1445 | 1.1190 | 1.1290 | NA |
| ARABITOL (CAS# 7643-75-6); (M+HCOO)- | NA | 2.1429 | NA | 1.4758 | 0.7446 | NA | 0.4895 | NA | 0.3905 | 1.5830 | 0.5505 | NA | NA | NA | NA | NA | 0.2969 | 0.9078 | 0.5170 | 1.0527 | 1.0624 | NA | 0.7538 | NA | NA | NA | NA | 1.5808 | 1.1796 | NA | 1.2722 | NA | NA |
| ARACHIDIC ACID (CAS# 506-30-9); (M-H)- | 0.2305 | 0.4235 | 0.3194 | 1.0020 | 0.9955 | 1.5540 | 0.9413 | 0.7079 | 1.3926 | 1.3433 | 0.8640 | 1.2326 | 0.9047 | 1.1761 | 0.8224 | 0.9291 | 0.4441 | 0.5799 | 1.2307 | 0.9184 | 1.1831 | 1.3770 | 0.7841 | 1.0981 | 1.1326 | 1.8884 | 0.8738 | 0.8458 | 0.8629 | 0.8846 | 1.7881 | 1.2696 | NA |
| ARACHIDONATE (CAS# 506-32-1); (M-H)- | 1.0111 | 1.0089 | 0.5528 | 0.9081 | 1.0132 | 0.9652 | 1.0150 | 1.1031 | 1.0298 | 0.9837 | 0.8619 | 0.9364 | 0.9141 | 1.2021 | 0.9657 | 1.0641 | 0.4205 | 0.5368 | 1.0490 | 0.7759 | 1.1271 | 1.1671 | 0.7772 | 1.0527 | 1.0559 | 1.4868 | 1.3702 | 1.6091 | 0.5313 | 1.1088 | 1.0487 | 1.3477 | NA |
| AZELAIC ACID (CAS# 123-99-9); (M-H)- | 0.7620 | 0.7802 | 0.7526 | 0.7801 | 1.0139 | 1.0234 | 1.0817 | 0.9579 | 0.9226 | 1.0472 | 0.7534 | 1.0383 | 0.8547 | 2.2589 | 1.2157 | 0.8659 | 0.4483 | 0.8146 | 0.8825 | 1.1911 | 0.9568 | 1.0342 | 0.7421 | 1.0443 | 0.9169 | 1.4566 | 1.1725 | 1.0791 | 0.8833 | 1.2114 | 1.1188 | 0.9391 | NA |
| BEHENIC ACID (CAS# 112-85-6); (M-H)- | 0.1631 | 0.4644 | 0.4913 | 0.8189 | 1.0040 | 1.5819 | 0.8847 | 0.9495 | 1.7320 | 1.0558 | 0.8779 | 1.0682 | 0.7632 | 1.2780 | 0.9578 | 1.0575 | 0.4304 | 0.5834 | 2.2546 | 0.8999 | 0.8713 | 1.2809 | 0.8542 | 1.0451 | 1.1607 | 1.2228 | 0.6258 | 1.0034 | 0.6435 | 0.8855 | 1.4034 | 1.6873 | NA |
| BENZOATE (CAS# 65-85-0); (M-H)- | 0.9347 | 1.9774 | 0.6022 | 1.3927 | 0.8854 | 0.7656 | 1.0091 | 0.8668 | 1.2673 | 0.7579 | 0.9328 | 0.9468 | 0.9893 | 1.3283 | 0.9257 | 0.7149 | 0.3943 | 1.2410 | 0.7940 | 0.8323 | 0.9818 | 0.9645 | 0.7373 | 0.6597 | 1.1461 | 0.9203 | 1.4946 | 0.9151 | 1.0715 | 1.0922 | 1.7592 | 0.6994 | NA |
| BETA-MALTOSE (CAS# 69-79-4); (M+CL)- | NA | NA | NA | NA | NA | NA | NA | NA | NA | 1.0648 | NA | NA | NA | 1.1402 | NA | NA | 0.4406 | NA | 1.3697 | NA | NA | NA | NA | NA | NA | 0.8263 | NA | NA | NA | NA | 1.1583 | NA | NA |
| BILIVERDIN (CAS# 114-25-0); (M-H)- | 0.5166 | 0.9427 | NA | 1.2659 | NA | 0.9748 | 0.9036 | 1.6804 | NA | 0.7727 | NA | 0.8987 | NA | 0.5457 | 0.5286 | 0.3776 | NA | NA | NA | 0.5230 | 1.2182 | NA | 0.4995 | 1.2707 | 1.3438 | 1.9857 | 2.5329 | 0.8130 | 0.8939 | NA | 0.6039 | 0.9084 | NA |
| CATECHOL (CAS# 120-80-9); (M-H)- | 0.6918 | 1.0086 | 0.5060 | 0.2946 | 2.7804 | 0.6588 | 3.6383 | 0.6572 | 1.5111 | 1.3003 | 1.5327 | 0.2589 | 0.5102 | 0.6251 | 0.2167 | 0.4646 | 0.1305 | 0.9853 | 0.2900 | 0.9548 | 0.4507 | 0.5369 | 1.0196 | NA | 0.9173 | 0.8534 | 0.6793 | 2.8835 | 0.8098 | 1.3190 | 1.4166 | 1.0980 | NA |
| CELLOBIOSE (CAS# 528-50-7); (M+CL)- | NA | NA | NA | NA | NA | NA | NA | NA | NA | 1.0648 | NA | NA | NA | 1.1402 | NA | NA | 0.4406 | NA | 1.3697 | NA | NA | NA | NA | NA | NA | 0.8263 | NA | NA | NA | NA | 1.1583 | NA | NA |
| CHOLATE (CAS# 81-25-4); (M+CL)- | NA | NA | 0.4618 | NA | NA | NA | NA | NA | 0.3610 | NA | 1.5887 | NA | 0.4363 | NA | 1.9648 | NA | NA | NA | 1.1122 | NA | NA | NA | 1.0752 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| CHOLATE (CAS# 81-25-4); (M-H)- | NA | 0.0630 | 1.4235 | 0.2734 | NA | 0.1841 | 0.1181 | 0.2065 | 1.1145 | 0.5898 | 4.8730 | 0.5776 | 1.2434 | 0.1415 | 5.6449 | 0.3491 | 0.0470 | NA | 4.4939 | 0.0901 | NA | 0.0830 | 3.6264 | 0.1430 | NA | 0.1347 | 0.1172 | 0.4162 | 0.0328 | 0.5177 | 0.1237 | 0.3716 | NA |
| CIS-11-EICOSENOIC ACID (CAS# 5561-99-9); (M-H)- | 0.4389 | 0.5592 | 0.2122 | 1.6017 | 0.6875 | 0.9596 | 0.9817 | 0.4399 | 1.1925 | 1.1535 | 0.6076 | 1.9404 | 1.0608 | 1.1848 | 0.8324 | 0.8456 | 0.4960 | 0.3542 | 1.4453 | 0.6251 | 1.2295 | 0.7565 | 0.7621 | 0.8421 | 1.8851 | 0.6008 | 1.0658 | 0.4357 | 1.2313 | 0.7292 | 3.1098 | 1.7334 | NA |
| CIS-ACONITATE (CAS# 585-84-2); (M-H)- | 0.7297 | 0.8612 | 1.6752 | 0.9443 | 0.9351 | 0.8052 | 0.9447 | 0.7063 | 0.6972 | 1.1845 | 0.8812 | 1.5468 | 0.6085 | 0.8792 | 0.6855 | 1.0413 | 1.0012 | 0.6021 | 1.6306 | 0.7355 | 0.8356 | 1.1280 | 1.1765 | 1.1387 | 0.8869 | 1.8278 | 1.1629 | 0.9235 | 0.9276 | 1.1143 | 0.8851 | 0.8979 | NA |
| CIS-VACCENIC ACID (CAS# 506-17-2); (M-H)- | 0.7328 | 0.6662 | 0.4927 | 1.1724 | 0.8793 | 0.9393 | 0.9926 | 0.6112 | 1.2390 | 1.2324 | 0.8260 | 1.4322 | 1.0792 | 1.1058 | 0.8460 | 1.0858 | 0.7861 | 0.7661 | 1.1857 | 0.9726 | 1.0325 | 0.7927 | 0.9060 | 0.7861 | 1.1658 | 1.7453 | 1.1325 | 0.8460 | 1.1391 | 0.9992 | 1.2990 | 1.1125 | NA |
| CIS-ZEATIN (CAS# 1637-39-4); (M+CL)- | 0.8064 | 0.9159 | 0.6239 | 0.8286 | 1.0291 | 1.0557 | 1.0468 | 1.0573 | 1.0019 | 1.0617 | 1.0912 | 1.0717 | 0.9932 | 1.0807 | 0.9921 | 1.0356 | 0.4661 | 1.0010 | 0.8760 | 1.0984 | 1.0812 | 1.0628 | 0.9356 | 1.0794 | 1.1525 | 1.1272 | 1.0517 | 1.1350 | 0.8018 | 1.1560 | 1.1535 | 1.1300 | NA |
| CIS-ZEATIN (CAS# 1637-39-4); (M-H)- | 0.8692 | 0.9959 | 0.6675 | 0.8642 | 1.0291 | 1.0257 | 1.0652 | 1.0885 | 1.0304 | 1.0859 | 1.1068 | 1.1187 | 1.0048 | 1.1190 | 1.0276 | 1.0453 | 0.4722 | 0.9849 | 0.8971 | 1.1287 | 1.1246 | 1.0925 | 0.9711 | 1.0737 | 1.1174 | 1.0997 | 0.9872 | 1.0921 | 0.7169 | 1.0358 | 1.0615 | 1.0007 | NA |
| CITRAMALATE (CAS# 2306-22-1); (M-H)- | 0.7395 | 2.9385 | 0.8194 | 1.2366 | 0.3638 | NA | 0.4939 | NA | 0.7499 | 1.3330 | 0.7486 | 0.9374 | NA | 1.6838 | NA | 1.0643 | 0.2824 | NA | 1.5623 | NA | NA | 0.7579 | 0.4943 | 0.9111 | NA | 0.7483 | 0.8949 | 1.8697 | 0.4185 | 1.1748 | 0.7716 | 1.0058 | NA |
| CITRATE (CAS# 77-92-9); (M-H)- | 0.8195 | 0.8739 | 1.2237 | 0.9002 | 1.1062 | 1.0607 | 1.1128 | 1.0835 | 0.9256 | 0.9866 | 0.9990 | 1.0826 | 0.9808 | 0.8661 | 0.8900 | 0.8761 | 0.5051 | 0.8654 | 0.8921 | 1.1140 | 0.8992 | 0.9219 | 1.0297 | 0.9020 | 0.9977 | 1.3415 | 1.0644 | 0.9822 | 1.5932 | 1.0903 | 1.1387 | 0.8753 | NA |
| CITRULLINE (CAS# 372-75-8); (M-H)- | 0.5154 | NA | 0.6943 | 0.6967 | 1.0411 | 0.9177 | 1.1780 | 1.0320 | 1.0538 | 0.8414 | 0.7226 | 0.6802 | 0.7276 | 0.5603 | 0.9530 | NA | 0.3360 | 1.0036 | 0.6408 | 1.1296 | 0.6840 | 1.8490 | 0.9403 | 2.5006 | 1.0779 | 1.3293 | 1.1591 | 1.5968 | NA | 1.1242 | 0.9800 | 1.0345 | NA |
| CORTICOSTERONE (CAS# 50-22-6); (M+HCOO)- | NA | 1.1876 | 0.6083 | 0.4756 | 1.1513 | 1.1716 | 1.9113 | NA | NA | NA | 0.8396 | 0.7777 | 0.8762 | NA | 0.7595 | NA | NA | NA | 0.4992 | NA | 0.5514 | NA | 1.8468 | NA | NA | 1.0001 | NA | NA | 0.9268 | 0.8392 | 2.1367 | 0.4411 | NA |
| CORTISOL (CAS# 50-23-7); (M+CL)- | 0.5156 | 0.7635 | 0.5505 | 0.4862 | 0.7310 | 1.1355 | 1.2345 | 1.0415 | 0.5051 | 0.3341 | 0.9593 | 0.7963 | 1.0342 | NA | 0.7613 | 0.6852 | 0.3002 | 0.5070 | 1.7727 | 0.7306 | 0.7998 | 1.0975 | 0.9021 | 1.4843 | 1.4767 | 2.5132 | 0.9897 | 1.2343 | 0.7528 | 1.8635 | 1.8540 | 1.1880 | NA |
| CORTISOL (CAS# 50-23-7); (M+HCOO)- | 0.6262 | 0.8514 | 0.6318 | 0.5518 | 0.7899 | 1.1403 | 1.2563 | 1.0581 | 0.5593 | 0.3554 | 1.0595 | 0.8630 | 1.1196 | 0.2704 | 0.8132 | 0.7394 | 0.3423 | 0.6182 | 1.9224 | 0.7602 | 0.8459 | 1.1884 | 0.9823 | 1.4993 | 1.4594 | 2.4470 | 0.9558 | 1.2017 | 0.7347 | 1.6628 | 1.5942 | 1.0997 | NA |
| CORTISONE (CAS# 53-06-5); (M+CL)- | 0.4726 | 0.4237 | 0.4259 | 0.4833 | 1.0458 | 1.4264 | 1.0439 | 1.5927 | 0.7135 | 0.5772 | 0.9328 | 1.1117 | 1.0236 | NA | 0.9588 | 1.0783 | 0.3466 | 0.6147 | 1.1619 | 1.0520 | 0.8568 | 1.1002 | 0.7757 | 1.2042 | 1.2798 | 1.5249 | 0.9983 | 1.4030 | 0.6232 | 1.9904 | 1.2152 | 1.5428 | NA |
| CORTISONE (CAS# 53-06-5); (M+HCOO)- | 0.5486 | 0.4730 | 0.5151 | 0.5130 | 0.9540 | 1.4366 | 1.0538 | 1.5000 | 0.7555 | 0.6189 | 0.9225 | 1.2771 | 1.0428 | NA | 0.9632 | 1.0445 | 0.3970 | 0.7190 | 1.3487 | 1.1775 | 0.8712 | 1.1229 | 0.7612 | 1.2865 | 1.2722 | 1.5240 | 0.9271 | 1.3605 | 0.5727 | 1.5279 | 1.0562 | 1.4569 | NA |
| CYCLOHEPTANECARBOXYLIC ACID (CAS# 1460-16-8); (M+HCOO)- | 0.7632 | 0.7815 | 0.7538 | 0.7814 | 1.0157 | 1.0252 | 1.0835 | 0.9595 | 0.9241 | 1.0490 | 0.7546 | 1.0550 | 0.8562 | 2.2627 | 1.2178 | 0.8673 | 0.4490 | 0.7472 | 0.8839 | 1.1931 | 0.9584 | 1.0359 | 0.7433 | 1.0461 | 0.9185 | 1.4591 | 1.1744 | 1.0810 | 0.8848 | 1.2134 | 1.1207 | 0.9406 | NA |
| CYTIDINE 5^-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+CL)- | NA | NA | NA | NA | 0.6891 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 1.3109 | NA | NA | NA |
| D-(-)-ARABINOSE (CAS# 10323-20-3); (M+HCOO)- | NA | 1.5643 | 0.9679 | 0.9724 | NA | NA | NA | 0.8121 | 1.3689 | 1.1447 | 1.0604 | NA | NA | NA | NA | NA | 0.5131 | 1.0872 | 0.7204 | 0.9826 | 0.9176 | 1.0520 | NA | NA | 0.6936 | NA | 1.1404 | 1.1568 | 0.7267 | 1.0948 | 0.9257 | 1.0985 | NA |
| DECANOATE (CAS# 334-48-5); (M-H)- | 0.2755 | 0.5122 | 0.6764 | 0.8122 | 1.4571 | 1.1801 | 1.1932 | 1.1039 | 0.8014 | 1.7726 | 0.8524 | 1.0099 | 0.7777 | 0.9497 | 0.7992 | 1.0336 | 0.6173 | 0.6619 | 1.0042 | 0.8853 | 0.8397 | 1.7132 | 0.7948 | 1.2159 | 1.2069 | 1.3645 | 1.2481 | 1.1386 | 0.8083 | 1.2089 | 0.9182 | 1.1672 | NA |
| DEHYDROASCORBATE (CAS# 490-83-5); (M-H)- | 0.6186 | NA | NA | 0.7075 | 1.0836 | 1.0171 | 1.1334 | 1.1278 | 0.8910 | 1.4403 | 1.0823 | 1.4077 | 0.7419 | NA | 0.9160 | NA | 0.0646 | 0.9080 | 0.2227 | 1.2109 | 0.6879 | 1.3000 | 0.2066 | 1.3161 | 0.9042 | 2.0990 | NA | 1.3684 | NA | 1.2207 | 1.3596 | 0.9643 | NA |
| DEOXYADENOSINE (CAS# 16373-93-6); (M+CL)- | 1.7256 | NA | 0.4036 | 0.4049 | 0.6457 | 0.7981 | 0.7834 | 0.9828 | 0.6469 | 0.8543 | 0.5453 | 0.5066 | 1.4591 | 1.2122 | 0.7070 | 0.8802 | 0.2144 | 0.7420 | 0.9223 | 1.0305 | 1.3833 | 2.2495 | 0.8778 | 1.3579 | 1.0979 | 1.7290 | 2.8159 | 1.0575 | 0.1590 | 0.8193 | NA | 0.9881 | NA |
| DEOXYCHOLIC ACID (CAS# 83-44-3); (M+CL)- | NA | NA | NA | NA | NA | 0.8645 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.8354 | NA | NA | 0.4691 | 2.0734 | NA | NA | NA | 0.8072 | NA | NA | 1.2780 | NA | 0.6724 | NA |
| DEOXYCHOLIC ACID (CAS# 83-44-3); (M-H)- | 0.2957 | 0.4598 | 1.0618 | 0.3252 | 2.3128 | 1.5799 | 0.9610 | 0.6077 | 0.9190 | NA | 1.2147 | NA | 0.7158 | 0.7351 | 0.4549 | 0.4015 | 0.3046 | 0.6187 | 1.5642 | NA | 0.2669 | 0.8009 | 2.6262 | 0.6575 | 1.1259 | 0.1650 | 2.2039 | 1.3944 | 0.1579 | 2.7493 | 0.3893 | 1.9303 | NA |
| DEOXYCYTIDINE (CAS# 951-77-9); (M-H)- | NA | NA | NA | 0.9934 | NA | 0.8191 | 0.7349 | NA | NA | NA | 1.4045 | NA | NA | NA | NA | 1.3891 | NA | 0.7367 | NA | 1.3366 | NA | NA | NA | NA | 0.9228 | NA | NA | NA | NA | NA | 0.6529 | 1.0101 | NA |
| DEOXYURIDINE (CAS# 951-78-0); (M+CL)- | NA | 1.5499 | NA | 1.0305 | 1.2168 | NA | 1.6057 | 1.0536 | 0.8370 | NA | 0.6537 | 0.6622 | 0.8994 | NA | 0.8929 | 0.3428 | 0.0895 | 0.8623 | 0.4789 | 0.9443 | 1.2862 | 1.3656 | 1.1023 | 0.8141 | 1.5140 | 1.1397 | 1.1311 | NA | 1.2467 | 1.1641 | 0.9564 | 1.1602 | NA |
| DIACETYL (CAS# 431-03-8); (M+HCOO)- | 0.3403 | 3.1918 | 0.3048 | 1.6234 | NA | 0.4059 | 0.6147 | 0.5772 | 0.4255 | 1.5723 | 0.4491 | 0.5918 | 0.5152 | 1.6302 | 0.7576 | 0.6680 | NA | NA | 0.5961 | 0.5007 | 0.5481 | 2.9487 | 0.4876 | 2.5204 | 0.5290 | 1.0136 | 0.6693 | 3.0225 | 0.5207 | 0.7711 | 0.6379 | 0.5664 | NA |
| D-LYXOSE (CAS# 1114-34-7); (M-H)- | 0.7157 | 1.7113 | 0.5413 | 1.0317 | 1.3541 | 0.8616 | 1.0994 | 0.9337 | 1.2323 | 1.0409 | 0.9073 | 0.8653 | 0.5504 | 1.3094 | 0.5432 | 0.7968 | 0.1385 | 1.0883 | 0.7428 | 1.5570 | 0.8324 | 1.3247 | 0.8502 | 1.3233 | 0.7754 | 1.3384 | 1.0588 | NA | 0.6163 | 1.4540 | 1.0729 | 1.3325 | NA |
| D-LYXOSE (CAS# 1114-34-7); (M+HCOO)- | NA | 1.5551 | 0.9622 | 1.0162 | NA | NA | NA | 0.8073 | 1.3863 | 1.1607 | 1.0542 | NA | NA | NA | NA | NA | 0.5101 | 1.1002 | 0.7162 | 0.9769 | 0.9122 | 1.0459 | NA | NA | 0.6896 | NA | 1.1337 | 1.1500 | 0.7224 | 1.0884 | 0.9203 | 1.0920 | NA |
| DOCOSAHEXAENOIC ACID (CAS# 6217-54-5 ); (M-H)- | 0.6162 | 0.4279 | 0.3277 | 0.5137 | 1.2286 | 0.9068 | 1.3049 | 0.5469 | 1.1742 | 0.9546 | 1.0317 | 1.1426 | 0.8497 | 0.7248 | 1.1038 | 0.6181 | 0.3086 | 0.4783 | 0.9390 | 0.7060 | 0.8782 | 1.1868 | 0.5998 | 0.6264 | 2.1422 | 1.8956 | 2.3079 | 1.2210 | 0.6832 | 1.3418 | 1.7669 | 1.4462 | NA |
| D-ORNITHINE (CAS# 348-66-3); (M-H)- | 0.7533 | 1.0112 | 0.7622 | 1.0176 | 0.9454 | 0.8946 | 0.9015 | 0.9040 | 1.0905 | 0.9202 | 0.8999 | 0.6414 | 0.9607 | 0.6637 | 1.0381 | NA | 0.3173 | 1.1905 | 0.4424 | 1.0356 | 1.1419 | 1.4834 | 0.7379 | 1.9579 | 1.1683 | 1.2867 | 1.0981 | 1.3428 | 1.3893 | 0.9882 | 1.0035 | 1.0120 | NA |
| EDTA (CAS# 60-00-4); (M-H)- | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.2872 | NA | NA | NA | NA | NA | NA | NA | NA | 1.7128 | NA | NA | NA | NA | NA | NA | NA |
| ELAIDIC ACID (CAS# 112-79-8); (M-H)- | 0.7328 | 0.6662 | 0.4927 | 1.1724 | 0.8793 | 0.9393 | 0.9926 | 0.6112 | 1.2390 | 1.2324 | 0.8260 | 1.4322 | 1.0792 | 1.1058 | 0.8460 | 1.0858 | 0.7861 | 0.7661 | 1.1857 | 0.9726 | 1.0325 | 0.7927 | 0.9060 | 0.7861 | 1.1658 | 1.7453 | 1.1325 | 0.8460 | 1.1391 | 0.9992 | 1.2990 | 1.1125 | NA |
| EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+CL)- | 0.7022 | 0.8512 | 0.5894 | 0.9298 | 1.1808 | 1.2134 | 1.2199 | 1.1072 | 1.0986 | 1.0593 | 1.0468 | 1.0656 | 0.8928 | 1.0811 | 0.8923 | 0.8629 | 0.2733 | 0.8457 | 0.7721 | 1.0555 | 1.0935 | 0.9165 | 0.8319 | 1.0919 | 1.1314 | 1.2641 | 0.9870 | 1.3295 | 0.7074 | 1.3073 | 1.3880 | 1.2112 | NA |
| EPIBRASSINOLIDE [ISTD] (CAS# 78821-43-9); (M+HCOO)- | 0.7649 | 0.9742 | 0.6489 | 0.9065 | 1.1939 | 1.1647 | 1.1713 | 1.1416 | 1.0462 | 1.1898 | 1.1496 | 1.1669 | 0.8996 | 1.1310 | 0.9487 | 0.9723 | 0.2846 | 0.9071 | 0.7967 | 1.1170 | 1.1263 | 1.0299 | 0.8729 | 1.0470 | 1.0617 | 1.2047 | 0.9284 | 1.1644 | 0.6109 | 1.1425 | 1.1365 | 1.0994 | NA |
| ERUCIC ACID (CAS# 112-86-7); (M-H)- | 0.2808 | 0.5288 | 0.4021 | 1.5190 | 0.4978 | 1.3539 | 0.7041 | 0.4282 | 1.1073 | 1.3862 | 0.8621 | 2.4959 | 0.6992 | 1.1688 | 0.6102 | 0.7511 | 0.3642 | 0.4349 | 1.4252 | 0.8297 | 1.1541 | 1.3592 | 0.5594 | 1.1737 | 1.4891 | 2.9293 | 0.9246 | 0.7333 | 0.6070 | 0.6063 | 1.4180 | 1.1963 | NA |
| ETHYLMALONIC ACID (CAS# 601-75-2); (M-H)- | 0.1754 | 1.0962 | NA | 0.6926 | 0.9779 | 0.6062 | 1.4518 | 0.4766 | NA | 1.0438 | NA | 0.6927 | 0.6416 | 0.6470 | NA | NA | 0.0795 | 1.1333 | NA | 1.3526 | 4.0104 | 0.9175 | 3.0269 | NA | 0.7155 | 0.7004 | 0.5776 | 1.3305 | 0.6915 | 0.6740 | 1.1510 | 0.1378 | NA |
| FRUCTOSE (CAS# 57-48-7); (M+HCOO)- | NA | 1.0620 | 0.6624 | 0.8070 | 0.5602 | 0.9648 | 0.7622 | 1.0108 | 0.8778 | 0.9298 | 1.0896 | 1.1061 | 0.9655 | 1.1683 | 0.9894 | 1.1848 | 0.2087 | 0.8440 | NA | 1.0741 | 0.9107 | 1.3935 | 1.0953 | 1.3119 | 0.9133 | 1.2746 | 1.1918 | 1.1326 | NA | 1.2817 | 1.1565 | 1.0706 | NA |
| GALACTARATE (CAS# 526-99-8); (M-H)- | 0.3808 | NA | 0.8851 | NA | NA | 0.4960 | NA | 0.1401 | 0.2936 | 0.7968 | NA | 0.4575 | 0.1759 | NA | 0.6422 | NA | 7.1151 | 0.3034 | 0.3324 | NA | 0.1363 | 2.4925 | NA | NA | NA | NA | NA | NA | NA | NA | 0.3523 | NA | NA |
| GALACTURONIC ACID (CAS# 91510-62-2); (M-H)- | 1.0716 | 2.0420 | 1.1162 | 1.0187 | 0.7807 | 0.7554 | 0.7586 | 3.3533 | 0.7612 | 0.7808 | 0.7817 | 0.6700 | 0.6526 | 0.7492 | 0.5975 | 0.6078 | 0.7227 | 0.6770 | 0.4644 | 0.6281 | 0.5474 | 0.9577 | NA | NA | 0.7013 | 3.8440 | 1.2923 | 0.6204 | 1.2178 | 0.3217 | 0.9527 | 0.5550 | NA |
| GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+HCOO)- | 0.3403 | 3.1918 | 0.3048 | 1.6234 | NA | 0.4059 | 0.6147 | 0.5772 | 0.4255 | 1.5723 | 0.4491 | 0.5918 | 0.5152 | 1.6302 | 0.7576 | 0.6680 | NA | NA | 0.5961 | 0.5007 | 0.5481 | 2.9487 | 0.4876 | 2.5204 | 0.5290 | 1.0136 | 0.6693 | 3.0225 | 0.5207 | 0.7711 | 0.6379 | 0.5664 | NA |
| GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+HCOO)- | 0.0403 | 0.6168 | 0.6317 | 1.1758 | 1.0335 | 1.0737 | 1.0172 | 0.7418 | 1.0889 | 1.1990 | 0.8415 | 1.2298 | 1.0657 | 1.1048 | 0.9433 | 1.1554 | 0.9232 | 0.8390 | 1.1790 | 0.9714 | 1.0615 | 1.1336 | 0.8784 | 1.0129 | 1.1666 | 1.1895 | 1.1370 | 1.0132 | 1.0330 | 1.1651 | 1.1879 | 1.1493 | NA |
| GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M-H)- | 0.5518 | 0.7141 | NA | 0.8660 | 1.0278 | 1.1191 | 1.1650 | 1.1466 | 1.1059 | 1.1262 | 1.2157 | 1.3179 | NA | 1.1404 | 0.8612 | 0.7841 | NA | 0.8196 | 0.5541 | 1.1636 | 1.2289 | 1.2417 | 0.5707 | 1.0340 | 0.9881 | 1.3690 | 0.8920 | 1.0562 | NA | 1.0628 | 0.9175 | 0.9601 | NA |
| GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+CL)- | 0.8022 | 0.9402 | 0.7367 | 0.8697 | 1.0883 | 1.1916 | 1.1458 | 1.0410 | 1.0436 | 1.1758 | 1.1145 | 1.1412 | 0.8449 | 1.0645 | 0.8875 | 0.9214 | 0.2880 | 0.9433 | 0.7964 | 1.0688 | 1.0955 | 0.9702 | 0.9079 | 1.0502 | 1.1131 | 1.2444 | 0.9738 | 1.1193 | 0.5900 | 1.3523 | 1.2649 | 1.2129 | NA |
| GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M-H)- | 0.7851 | 0.9595 | 0.7075 | 0.7376 | 1.1555 | 1.1593 | 1.1411 | 1.1432 | 1.0628 | 1.1766 | 1.1406 | 1.1811 | 0.9037 | 1.1372 | 0.9577 | 0.9922 | 0.3068 | 0.9555 | 0.8226 | 1.1244 | 1.1565 | 1.0359 | 0.8937 | 1.0730 | 1.0842 | 1.2494 | 0.9281 | 1.1873 | 0.5923 | 1.1482 | 1.0368 | 1.0644 | NA |
| GLUCARIC ACID (CAS# 87-73-0); (M-H)- | 0.3808 | NA | 0.8851 | NA | NA | 0.4960 | NA | 0.1401 | 0.2936 | 0.7968 | NA | 0.4575 | 0.1759 | NA | 0.6422 | NA | 7.1151 | 0.3034 | 0.3324 | NA | 0.1363 | 2.4925 | NA | NA | NA | NA | NA | NA | NA | NA | 0.3523 | NA | NA |
| GLUCARIC ACID (CAS# 87-73-0); (M-H)+[-H2O] | 0.8488 | NA | 1.2675 | 0.9324 | 1.1457 | 1.0987 | NA | NA | 0.9587 | 1.0219 | 1.0347 | 1.1214 | 1.0159 | NA | 0.9219 | 0.9075 | NA | 0.8963 | 0.9241 | NA | 0.9314 | NA | 1.0666 | NA | NA | NA | NA | NA | NA | NA | NA | 0.9067 | NA |
| GLUCONIC ACID (CAS# 526-95-4); (M-H)- | NA | 1.5816 | 0.9641 | 0.9832 | NA | NA | NA | 0.8211 | 1.3930 | 1.1655 | 1.0721 | NA | NA | NA | NA | NA | 0.5188 | 1.1078 | 0.7123 | 0.9821 | 0.9278 | 1.0637 | 0.8050 | NA | 0.6908 | NA | 1.1530 | 1.1696 | 0.7348 | 1.1070 | 0.9360 | 1.1106 | NA |
| GLUCURONIC ACID (CAS# 6556-12-3); (M-H)- | 1.0706 | 2.0401 | 0.7774 | 1.0178 | 0.7799 | 0.7547 | 0.7579 | 3.3502 | 0.7605 | 0.8922 | 0.7809 | 0.6694 | 0.6520 | 0.7485 | 0.5970 | 0.6072 | 0.7220 | 0.6764 | 0.4640 | 0.6275 | 0.5469 | 0.9568 | NA | NA | 0.7007 | 3.8405 | 1.2911 | 0.6198 | 1.2167 | 0.5748 | 0.9518 | 0.5545 | NA |
| GLUTAMATE (CAS# 56-86-0); (M-H)- | NA | NA | NA | NA | NA | NA | 0.4678 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 1.5924 | NA | 0.9398 | NA | NA | NA | NA | NA | NA | NA |
| GLUTAMINE (CAS# 56-85-9); (M-H)- | 0.8673 | 0.7269 | 0.8015 | 0.6416 | 1.1672 | 1.0979 | 1.1242 | 1.1786 | NA | 1.0290 | 1.0481 | 0.9675 | 1.0207 | 0.9610 | 1.0396 | 0.7621 | 0.5551 | 1.0456 | 0.6788 | 1.0195 | 0.8605 | 1.8068 | 0.8865 | 1.7432 | 0.9228 | 1.2031 | 0.8810 | 1.2603 | 0.7189 | 1.0670 | 0.9637 | 0.9541 | NA |
| GLUTARATE (CAS# 110-94-1); (M-H)- | 0.3403 | 3.1918 | 0.3048 | 1.6234 | NA | 0.4059 | 0.6147 | 0.5772 | 0.4255 | 1.5723 | 0.4491 | 0.5918 | 0.5152 | 1.6302 | 0.7576 | 0.6680 | NA | NA | 0.5961 | 0.5007 | 0.5481 | 2.9487 | 0.4876 | 2.5204 | 0.5290 | 1.0136 | 0.6693 | 3.0225 | 0.5207 | 0.7711 | 0.6379 | 0.5664 | NA |
| GLYCERALDEHYDE (CAS# 367-47-5); (2M-H)-[-H2O] | 0.8139 | NA | NA | NA | NA | NA | NA | NA | 0.8933 | NA | 0.4976 | 0.8286 | NA | NA | NA | NA | 0.1245 | NA | NA | NA | NA | 1.1961 | NA | 2.1214 | 0.8840 | NA | 1.1497 | NA | NA | 0.9875 | 1.2326 | 1.2707 | NA |
| GLYCOCHOLATE (CAS# 475-31-0); (M-H)- | NA | 0.8104 | NA | 0.5657 | 1.0327 | 0.2353 | 2.2787 | NA | 1.1914 | 1.7950 | 0.1858 | 1.6604 | 0.5511 | 0.3206 | 0.4647 | 2.3880 | 0.2237 | 1.1480 | 1.0900 | 1.2929 | NA | 0.3716 | 0.4764 | 2.1254 | 0.4219 | 1.7655 | 1.8824 | 2.7216 | 0.1756 | 0.3248 | 0.1404 | 0.3598 | NA |
| GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M-H)- | NA | 0.6106 | 0.5042 | 0.6906 | 1.6854 | 1.6687 | NA | 1.7172 | 0.4926 | 1.3705 | 1.1860 | NA | 0.8874 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.7091 | 1.2281 | NA | 0.2496 | NA | NA | NA | NA | NA | NA |
| HEPTADECANOATE (CAS# 506-12-7); (M-H)- | 0.5825 | 0.5035 | 0.2982 | 1.4222 | 0.8604 | 1.2662 | 1.1317 | 0.5570 | 1.0569 | 1.4781 | 0.9199 | 1.4866 | 1.1149 | 1.1156 | 1.1860 | 1.2995 | 0.4119 | 0.4717 | 0.8366 | 1.0449 | 1.2624 | 0.9198 | 0.5975 | 0.7259 | 1.2700 | 1.8180 | 1.2940 | 0.7970 | 0.9170 | 1.5263 | 0.3294 | 1.4985 | NA |
| HEXACOSANOIC ACID (CAS# 506-46-7); (M-H)- | NA | 0.2289 | 0.2739 | 0.7872 | 1.0737 | 1.4389 | 1.0339 | 0.9127 | 1.5709 | 1.2573 | 1.0889 | 1.2636 | 0.8840 | 1.4632 | 0.9971 | 1.0140 | 0.7065 | 0.7491 | 1.2527 | 0.8390 | 0.9973 | 1.5042 | 0.8324 | 1.1958 | 1.0108 | 0.8755 | 0.5085 | 1.1500 | 0.7542 | 1.0968 | 0.9476 | 1.2916 | NA |
| HIPPURATE (CAS# 495-69-2); (M-H)- | 0.2564 | 1.4416 | 0.3821 | 0.1325 | 0.3645 | 0.3947 | 0.2522 | 0.1877 | 1.1196 | 1.4426 | 1.5679 | 0.1582 | 0.4964 | 0.1790 | 0.3230 | 0.1791 | 0.1977 | 0.6816 | 0.4261 | 0.9374 | 0.5385 | 0.4737 | 12.1498 | 0.4270 | 0.7531 | 0.9561 | 0.9443 | 1.3284 | 0.6113 | 0.8347 | 0.7992 | 1.0635 | NA |
| HYODEOXYCHOLATE (CAS# 83-49-8); (M-H)- | 1.5935 | 0.9618 | 0.9871 | 0.9735 | 0.7836 | 1.0274 | 1.0018 | 1.0793 | 1.0381 | 0.9850 | 1.7306 | 0.9616 | 0.9551 | 0.9916 | 1.0253 | 0.9553 | 0.6955 | 1.2920 | 0.9258 | 0.9602 | 0.9656 | 0.7884 | 0.7100 | 0.7336 | 0.9693 | 0.8667 | 0.4367 | 1.7182 | 0.9441 | 1.0637 | 0.9275 | 0.9521 | NA |
| HYPOXANTHINE (CAS# 68-94-0); (M-H)- | 0.8770 | NA | 0.9644 | NA | 0.5735 | NA | 1.1229 | NA | 1.8858 | NA | NA | 1.0951 | 0.0805 | NA | 0.7526 | NA | 0.5278 | 1.6297 | NA | NA | NA | 0.5753 | 1.4599 | NA | NA | 1.0418 | NA | 1.0155 | NA | 1.3982 | NA | NA | NA |
| IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M-H)- | NA | 1.3239 | NA | NA | NA | NA | NA | NA | 0.5130 | 0.0551 | 0.0489 | NA | 0.0384 | NA | 0.0232 | NA | 0.0248 | NA | NA | NA | NA | 0.2487 | NA | NA | NA | 7.7061 | NA | NA | 0.0180 | NA | NA | NA | NA |
| IBUPROFEN (CAS# 15687-27-1); (M-H)- | NA | 1.9061 | NA | 0.0053 | NA | 0.0070 | NA | NA | 0.2000 | 0.0268 | 0.0437 | NA | 0.0250 | NA | 0.0220 | NA | 0.0211 | NA | 0.0135 | 0.0081 | NA | 0.2594 | NA | 5.6912 | 0.0127 | 7.7358 | 0.0224 | NA | NA | NA | NA | NA | NA |
| INDOLE-3-ACETATE (CAS# 87-51-4); (M-H)- | 0.4368 | NA | 0.4181 | 0.6256 | 2.0789 | 1.0392 | 2.3332 | 0.9168 | NA | 0.4731 | 1.0563 | 0.7843 | NA | 0.5205 | 0.9077 | 1.1401 | NA | 0.4572 | 0.2295 | 0.9153 | 0.7549 | 0.8158 | 1.8897 | NA | 0.8312 | 0.7456 | 1.3615 | 1.0856 | 0.8742 | 2.0996 | 1.2955 | 0.9140 | NA |
| INOSINE 5^-DIPHOSPHATE (CAS# 86-04-4); (M-H)- | 0.9182 | 0.9025 | 0.8355 | 1.1491 | 0.9572 | 1.0110 | 0.9575 | 0.9306 | 0.6730 | NA | NA | NA | NA | 0.6744 | 1.1824 | NA | 0.7700 | 1.1922 | 0.9432 | 1.0594 | 1.0316 | NA | 1.2224 | 0.8074 | 1.2738 | 1.1922 | 1.1573 | NA | 1.1624 | 0.9966 | NA | NA | NA |
| INOSINE (CAS# 58-63-9); (M+CL)- | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 1.0000 | NA | NA | NA | NA | NA | NA |
| INOSINE (CAS# 58-63-9); (M-H)- | NA | NA | NA | NA | NA | NA | NA | NA | 1.6223 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.3625 | NA | NA | NA | 1.0152 | NA | NA | NA | NA | NA | NA |
| ISOCITRATE (CAS# 320-77-4); (M-H)- | 0.8599 | 0.8916 | 1.2486 | 0.9185 | 1.1293 | 1.0687 | 1.1400 | 1.1009 | 0.8814 | 0.9636 | 0.9349 | 1.1213 | 0.9220 | 0.8073 | 0.9476 | 0.8331 | 0.0624 | 0.8902 | 0.9576 | 1.1342 | 0.8425 | 1.0399 | 0.9445 | 0.9154 | 0.9100 | 1.4065 | 1.3010 | 0.9895 | 1.6256 | 1.0563 | 1.2819 | 0.8739 | NA |
| ISOLEUCINE (CAS# 73-32-5); (M-H)- | 0.8800 | NA | 0.7389 | 0.8555 | 1.2936 | 1.2104 | 1.1705 | 1.2018 | 1.0546 | 1.3156 | NA | 1.2644 | 1.0635 | 1.2589 | NA | 1.1339 | 0.3039 | 0.8653 | 0.8937 | 0.8358 | 1.1208 | 1.1147 | 1.0477 | 1.3304 | 0.9949 | 0.3866 | 0.5367 | 1.2256 | 0.5318 | 1.3728 | NA | 0.9976 | NA |
| KYNURENINE (CAS# 343-65-7); (M-H)- | 1.0041 | 1.5661 | 0.9780 | 1.4954 | 1.2081 | 0.8072 | 1.2882 | 1.0374 | 0.7781 | 1.2765 | 0.6378 | 1.1806 | 0.7786 | 1.2801 | 0.9140 | 1.0864 | 0.2451 | 0.6381 | 0.8273 | 1.0042 | 1.0777 | 0.5751 | 0.8732 | NA | 1.0141 | 1.1601 | 0.8949 | 1.3910 | 0.7109 | 1.4071 | 0.8701 | 0.9947 | NA |
| L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M-H)- | 0.7515 | 0.9089 | 0.6875 | 0.7523 | 0.9157 | 1.1260 | 1.0585 | 1.0706 | 1.0454 | 1.1600 | 1.1235 | 1.1796 | 0.9261 | 1.2009 | 1.0025 | 1.0862 | 0.3530 | 0.9364 | 0.8222 | 1.1486 | 1.1874 | 1.0993 | 0.9952 | NA | 1.1522 | 1.2005 | 1.0193 | 1.1885 | 0.7038 | 1.1159 | 1.1495 | 0.9331 | NA |
| LACTOSE (CAS# 63-42-3); (M+CL)- | NA | NA | NA | NA | NA | NA | NA | NA | NA | 1.0648 | NA | NA | NA | 1.1402 | NA | NA | 0.4406 | NA | 1.3697 | NA | NA | NA | NA | NA | NA | 0.8263 | NA | NA | NA | NA | 1.1583 | NA | NA |
| L-ARGININE (CAS# 74-79-3); (M-H)- | NA | NA | NA | NA | NA | 0.9037 | 0.8307 | 1.3803 | 1.0604 | 0.8261 | 0.9101 | NA | 0.9636 | NA | 1.0464 | 1.1054 | NA | NA | 0.7945 | NA | 0.7598 | NA | NA | 1.4692 | 1.1078 | NA | 1.1598 | 1.1184 | 0.5886 | 0.9752 | NA | NA | NA |
| LAURIC ACID (CAS# 143-07-7); (M-H)- | 0.4264 | 0.7453 | 0.5128 | 0.9268 | 1.1970 | 1.0060 | 1.1507 | 0.7182 | 1.2981 | 2.0786 | 0.9276 | 1.3074 | 0.7622 | 0.8813 | 0.6980 | 0.8418 | 0.5238 | 0.8088 | 0.8132 | 1.0695 | 0.7493 | 1.1208 | 0.7444 | 0.9618 | 1.2159 | 1.1565 | 1.1467 | 1.1829 | 0.8282 | 1.5200 | 1.1039 | 1.5759 | NA |
| L-CARNITINE (CAS# 541-15-1); (M+CL)- | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 1.0000 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| LEUCINE (CAS# 328-39-2); (M-H)- | 0.8800 | NA | 0.7389 | 0.8555 | 1.2936 | 1.2104 | 1.1705 | 1.2018 | 1.0546 | 1.3156 | NA | 1.2644 | 1.0635 | 1.2589 | NA | 1.1339 | 0.3039 | 0.8653 | 0.8937 | 0.8358 | 1.1208 | 1.1147 | 1.0477 | 1.3304 | 0.9949 | 0.3866 | 0.5367 | 1.2256 | 0.5318 | 1.3728 | NA | 0.9976 | NA |
| L-GULONATE (CAS# 6322-07-2); (M-H)- | NA | 1.5708 | 0.9719 | 1.0265 | NA | NA | NA | 0.8155 | 1.4003 | 1.1563 | 1.0648 | NA | NA | NA | NA | NA | 0.5153 | 1.1114 | 0.7234 | 0.9868 | 0.9214 | 1.0565 | 0.8139 | NA | 0.6966 | NA | 1.1452 | 1.1617 | 0.7298 | 1.0994 | 0.9296 | 1.1031 | NA |
| L-GULONATE (CAS# 6322-07-2); (M-H)+[-H2O] | 0.8142 | 1.1122 | 0.9016 | 0.6465 | 0.9667 | 0.8961 | 0.9782 | 0.8367 | 0.6875 | 1.3175 | 1.1966 | 1.1200 | 0.6000 | 1.4942 | 0.8892 | 0.8051 | NA | 1.1715 | 0.7734 | 0.9398 | 0.3994 | 1.2781 | 0.7753 | 1.2005 | 0.6184 | 0.9470 | 1.1349 | 1.5066 | 0.7199 | 1.5801 | 1.4099 | 1.2828 | NA |
| L-HISTIDINE (CAS# 71-00-1); (M-H)- | 0.9745 | 0.8790 | 0.8682 | 0.8107 | 1.3320 | 0.9035 | 1.4118 | 0.9800 | 1.0836 | 1.0579 | 1.0125 | 0.9407 | 0.9462 | 0.9501 | 1.1082 | 0.7652 | 0.4664 | 1.0614 | 0.8908 | 1.0522 | 1.1177 | 0.8903 | 0.8675 | 1.1978 | 1.1884 | 1.1684 | 0.7873 | 1.2811 | 0.8400 | 1.1545 | 1.1261 | 0.8860 | NA |
| LIGNOCERIC ACID (CAS# 557-59-5); (M-H)- | 0.2396 | 0.3906 | 0.4733 | 0.7628 | 1.2386 | 1.7245 | 1.2347 | 1.0184 | 1.4886 | 0.7640 | 0.7957 | 0.7689 | 1.1182 | 1.0749 | 1.1780 | 1.1162 | 0.7693 | 0.8455 | 1.5240 | 1.0624 | 1.0412 | 1.0268 | 1.0892 | 1.0250 | 0.8413 | 0.7369 | 0.9839 | 0.7328 | 0.9701 | 1.1084 | 1.4902 | 1.3660 | NA |
| LINOLEATE (CAS# 60-33-3); (M-H)- | 0.6936 | 0.7583 | 0.5924 | 1.2215 | 0.9043 | 1.1562 | 1.0350 | 0.6961 | 1.2215 | 1.2122 | 0.8221 | 1.3240 | 1.1003 | 1.1189 | 0.9072 | 1.1935 | 0.6737 | 0.8731 | 1.1189 | 1.0443 | 0.9697 | 0.6459 | 0.8593 | 0.7250 | 1.0536 | 1.4359 | 1.0723 | 0.8157 | 1.2588 | 0.9884 | 1.3893 | 1.1189 | NA |
| LITHOCHOLIC ACID (CAS# 434-13-9); (M+HCOO)- | NA | NA | NA | NA | 0.8596 | NA | NA | NA | NA | NA | NA | NA | 0.5251 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 1.2105 | NA | 1.4048 | NA |
| L-ORNITHINE (CAS# 70-26-8); (M-H)- | 0.7533 | 1.0112 | 0.7622 | 1.0176 | 0.9454 | 0.8946 | 0.9015 | 0.9040 | 1.0905 | 0.9202 | 0.8999 | 0.6414 | 0.9607 | 0.6637 | 1.0381 | NA | 0.3173 | 1.1905 | 0.4424 | 1.0356 | 1.1419 | 1.4834 | 0.7379 | 1.9579 | 1.1683 | 1.2867 | 1.0981 | 1.3428 | 1.3893 | 0.9882 | 1.0035 | 1.0120 | NA |
| L-RHAMNOSE (CAS# 10030-85-0); (M+CL)- | 2.8807 | 1.0311 | NA | NA | 1.5360 | 1.4084 | 0.8148 | NA | 0.8631 | 0.4664 | 0.8312 | 0.5787 | 1.2124 | 1.2231 | NA | 0.4998 | NA | 0.5539 | 1.1210 | 0.9636 | 0.6615 | 1.2824 | 1.2334 | 1.5543 | 0.8143 | 0.6437 | 1.3934 | 0.7228 | NA | 0.8439 | 0.3102 | 0.5558 | NA |
| L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M-H)- | NA | NA | NA | NA | NA | NA | NA | NA | NA | 1.4038 | NA | NA | NA | NA | NA | NA | NA | NA | 1.1666 | NA | 1.2960 | 0.1336 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| LYSINE (CAS# 56-87-1); (M-H)- | NA | NA | 2.7357 | NA | 0.2235 | 0.2111 | 0.2339 | NA | NA | NA | NA | 0.1496 | NA | 0.3125 | NA | 3.3996 | 2.5227 | NA | 1.9367 | 0.1896 | 0.2028 | NA | 3.2546 | 0.3228 | 2.2451 | 0.4197 | 0.2395 | 0.2103 | 0.2448 | 0.6286 | NA | 0.3169 | NA |
| MALATE (CAS# 97-67-6); (M-H)- | NA | NA | NA | NA | 0.5090 | 0.6084 | 1.5663 | NA | NA | 0.7680 | NA | 1.1472 | 0.7001 | NA | 0.6777 | NA | 0.5192 | 0.8603 | 1.1582 | NA | 0.4540 | NA | 0.8346 | 1.6476 | NA | 1.1625 | NA | 1.6319 | NA | 1.6316 | 0.9592 | 1.1643 | NA |
| MALTOSE (CAS# 69-79-4); (M+CL)- | NA | NA | NA | NA | NA | NA | NA | NA | NA | 1.0648 | NA | NA | NA | 1.1402 | NA | NA | 0.4406 | NA | 1.3697 | NA | NA | NA | NA | NA | NA | 0.8263 | NA | NA | NA | NA | 1.1583 | NA | NA |
| MANDELIC ACID (CAS# 611-71-2); (M-H)- | 8.5567 | 0.0225 | 0.5188 | 0.2242 | 0.1084 | 0.0660 | 9.4484 | 0.0440 | 0.0267 | 8.6634 | 0.0906 | 0.0432 | 0.0421 | 0.0558 | 0.0441 | 0.0811 | 0.0276 | 0.0394 | 0.0383 | 0.0624 | 0.1412 | 0.0414 | 0.3853 | 0.0426 | NA | 0.0595 | NA | 0.0779 | 0.8177 | 0.0459 | 0.1465 | 0.0385 | NA |
| MELIBIOSE (CAS# 585-99-9); (M+CL)- | NA | NA | NA | NA | NA | NA | NA | NA | NA | 1.0648 | NA | NA | NA | 1.1402 | NA | NA | 0.4406 | NA | 1.3697 | NA | NA | NA | NA | NA | NA | 0.8263 | NA | NA | NA | NA | 1.1583 | NA | NA |
| METHIONINE (CAS# 63-68-3); (M-H)- | NA | NA | NA | 1.1758 | NA | NA | NA | 1.5330 | NA | NA | 0.7511 | NA | NA | NA | NA | NA | 0.5401 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+HCOO)- | NA | NA | NA | NA | NA | NA | NA | 1.1597 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.9671 | NA | NA | NA | NA | NA | NA | 0.8732 | NA | NA | NA | NA | NA | NA |
| METHYLMALONATE (CAS# 516-05-2); (M-H)- | 0.8265 | 0.9801 | 0.7810 | 0.6900 | 1.3349 | 0.9761 | 1.2252 | 1.0836 | 0.8795 | 1.1692 | 0.8415 | 1.0081 | 0.7969 | 1.4423 | 0.8347 | 0.9449 | 0.3700 | 0.7329 | 0.9103 | 0.9460 | 1.0507 | 1.0004 | 1.0640 | 1.0704 | 1.1335 | 1.0152 | 1.2532 | 1.4761 | 1.0486 | 1.1878 | 1.1327 | 0.7938 | NA |
| MEVALONIC ACID (CAS# 674-26-0); (M-H)- | NA | NA | 0.6578 | 0.8479 | 1.7857 | NA | NA | NA | 0.9822 | 0.8908 | NA | NA | NA | NA | 1.2752 | NA | NA | NA | NA | NA | NA | 1.4069 | 1.5112 | 1.2299 | 0.5748 | NA | NA | 0.8233 | 0.8862 | NA | 0.9671 | 0.1609 | NA |
| MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M-H)- | 1.2503 | 1.3099 | 0.3999 | 0.9893 | 1.2621 | 1.1576 | 1.1945 | 0.5568 | 1.0724 | 0.6618 | 0.9932 | 1.0317 | 0.8899 | 1.2572 | 0.8459 | NA | NA | 0.7331 | 0.3445 | 1.2804 | 0.8663 | 0.2807 | 0.7074 | 0.8622 | 1.2789 | 2.7036 | 1.3380 | 1.3853 | 0.8471 | 0.4721 | 1.1242 | 0.9038 | NA |
| MYRISTIC ACID (CAS# 544-63-8); (M-H)- | 0.5029 | 0.6267 | 0.4171 | 1.1438 | 1.0823 | 0.9676 | 1.0546 | 0.5593 | 1.2665 | 1.9270 | 0.7452 | 1.6797 | 0.8406 | 1.0426 | 0.6060 | 0.9566 | 0.5503 | 0.7269 | 1.1400 | 0.8744 | 0.7440 | 1.0582 | 0.6225 | 0.9208 | 1.2784 | 1.5527 | 1.1446 | 1.1290 | 0.8012 | 1.3688 | 1.1470 | 1.5229 | NA |
| MYRISTOLEIC ACID (CAS# 544-64-9); (M-H)- | 0.3838 | 0.9641 | 0.2986 | 1.2707 | 1.1930 | 0.5323 | 1.3849 | 0.2165 | 2.9797 | 3.8663 | 1.1811 | 2.6977 | 0.5966 | 0.7392 | 0.3211 | 0.7503 | 0.5429 | 1.1095 | 1.2034 | 0.8533 | 0.3364 | 0.9278 | 0.3368 | 0.6217 | 1.3618 | 1.0345 | 0.9460 | 1.0845 | 0.3624 | 0.7047 | 0.5661 | 0.6322 | NA |
| N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M-H)- | 0.7592 | 0.5927 | 0.6601 | 0.9046 | 1.1345 | 1.0902 | 1.0735 | 1.1224 | 2.5549 | 0.4963 | 0.8884 | NA | 0.6587 | 1.1863 | 0.7975 | 1.0765 | NA | 0.9002 | 0.6015 | 0.9825 | 0.9436 | 1.1640 | 0.8912 | 1.0510 | 0.9211 | 1.4648 | 1.0131 | 0.9978 | 0.9948 | 1.1044 | 0.9741 | NA | NA |
| N-ACETYL-DL-SERINE (CAS# 97-14-3); (M-H)- | NA | NA | NA | NA | NA | NA | 0.4678 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 1.5924 | NA | 0.9398 | NA | NA | NA | NA | NA | NA | NA |
| N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M-H)- | 0.7621 | NA | 0.3386 | NA | 0.9210 | NA | 1.0778 | NA | NA | NA | NA | 0.6210 | NA | 0.9636 | 1.1762 | NA | NA | NA | 0.4184 | NA | 0.4697 | 0.9107 | 0.4984 | 2.1679 | NA | NA | NA | 1.4572 | 2.6473 | 0.9107 | 0.7700 | 0.8893 | NA |
| N-ACETYLGLYCINE (CAS# 543-24-8); (M-H)- | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 2.2783 | NA | 0.9309 | NA | NA | NA | NA | NA | NA | 0.5313 | 0.4540 | NA | NA | 1.6102 | NA | 1.9749 | 0.9867 | 0.5920 | 0.3699 | 0.7291 | NA | 0.5428 | NA |
| N-ACETYL-L-ALANINE (CAS# 97-69-8); (M-H)- | 0.8495 | 1.2999 | 0.6863 | 0.9459 | 1.0980 | 0.9126 | 1.2112 | 1.0609 | 1.5219 | 0.9714 | 1.4923 | 0.9803 | 0.7978 | 1.0487 | 0.9512 | 0.8653 | 0.3301 | 1.0270 | 0.8227 | 1.0342 | 1.0244 | 0.8482 | NA | NA | 0.9445 | 1.3210 | 0.8925 | 0.9865 | 1.1333 | NA | 1.0601 | 0.8822 | NA |
| N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M-H)- | NA | NA | NA | 1.0066 | 0.8330 | 0.8429 | NA | 0.9347 | 1.1285 | NA | 1.4195 | 0.6199 | 0.8401 | NA | NA | 1.0824 | NA | NA | NA | 0.8105 | NA | 0.7701 | NA | NA | 1.0385 | NA | NA | 1.1752 | NA | 0.9139 | 1.5843 | NA | NA |
| N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M-H)- | 0.3765 | NA | 0.3794 | NA | NA | 0.3372 | NA | NA | NA | 0.3450 | 0.3586 | NA | NA | 0.4238 | NA | NA | NA | NA | NA | NA | 0.3438 | 0.6311 | NA | NA | NA | NA | NA | NA | 5.8046 | NA | NA | NA | NA |
| N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M-H)- | 0.7572 | 0.7563 | 0.6046 | NA | 0.7191 | 0.6634 | 0.8467 | 0.6782 | 1.2890 | NA | 0.7342 | 0.6130 | 0.3037 | NA | NA | 0.3625 | NA | 0.4680 | 0.6390 | 0.3099 | 0.6936 | NA | 0.7359 | 3.0729 | NA | 0.9262 | NA | 0.8148 | 5.0116 | NA | NA | NA | NA |
| N-ACETYLNEURAMINATE (CAS# 131-48-6); (M-H)- | 1.0513 | 1.0037 | 0.8806 | NA | 0.9644 | 0.7318 | 0.6556 | 1.0032 | 0.7901 | 1.0692 | 1.1110 | 0.9156 | 0.5227 | 1.1641 | 0.8064 | 1.1343 | 0.4439 | 0.7459 | 1.8767 | 0.9812 | 0.7364 | 0.8662 | NA | 1.1384 | NA | 3.1961 | 1.0853 | 1.4220 | 0.4281 | 0.6386 | 0.8359 | 0.8013 | NA |
| N-BOC-D-GLUCOSAMINE (CAS# 75251-80-8); (M+CL)- | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.4782 | NA | NA | NA | 0.5674 | NA | 1.3216 | NA | 1.7733 | NA | 0.8594 | NA | NA | NA | NA | NA | NA | NA |
| NERVONIC ACID (CAS# 506-37-6); (M-H)- | 0.3716 | 0.6472 | 0.4350 | 1.2282 | 0.9079 | 1.3056 | 1.1418 | 0.6774 | 0.8616 | 1.0479 | 0.7996 | 1.7234 | 0.9244 | 1.6968 | 0.8347 | 1.2134 | 0.5064 | 0.5036 | 1.1705 | 1.0965 | 1.2614 | 1.1547 | 0.8719 | 1.2368 | 0.9128 | 1.5923 | 0.8639 | 0.8536 | 0.6271 | 0.7616 | 1.6499 | 1.1204 | NA |
| N-ETHYLMALEIMIDE (CAS# 128-53-0); (M-H)- | 0.4654 | 0.6554 | 0.3785 | NA | 1.9013 | 0.8242 | 1.2789 | 1.1418 | 1.5717 | 0.7714 | 2.5647 | NA | 0.2162 | 0.6357 | 0.2958 | 0.2915 | 0.2909 | 1.2139 | NA | 1.7869 | 1.3876 | NA | 2.3957 | NA | 0.9246 | 0.6926 | 1.0852 | 0.8436 | 0.4931 | NA | 0.8930 | NA | NA |
| NICOTINATE (CAS# 59-67-6); (M-H)- | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.9847 | NA | NA | NA | NA | NA | 1.2408 | NA | NA | NA | 0.7745 | NA | NA | NA |
| N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M-H)- | NA | NA | NA | NA | NA | NA | 0.4678 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 1.5924 | NA | 0.9398 | NA | NA | NA | NA | NA | NA | NA |
| N-OLEOYLGLYCINE (CAS# 2601-90-3); (M-H)- | NA | NA | NA | NA | 1.2750 | NA | NA | NA | NA | NA | NA | NA | 0.9145 | 0.9846 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.8260 | NA | NA |
| NONANOATE (CAS# 112-05-0); (M-H)- | 0.4522 | NA | 0.5387 | 0.8152 | 1.1244 | 1.1178 | 1.0230 | 0.9548 | 1.0146 | 1.0535 | 1.0407 | 0.9756 | 0.9604 | 0.9279 | 1.1306 | 0.9683 | 0.7156 | 0.9410 | 0.8422 | 1.1350 | 0.9509 | 1.3336 | 0.8531 | 1.0199 | 1.1892 | 1.3868 | 1.0829 | 1.3125 | 0.8979 | 1.0967 | 0.9997 | 1.1452 | NA |
| NORLEUCINE (CAS# 327-57-1); (M-H)- | 0.8804 | NA | 0.7392 | 0.8559 | 1.2942 | 1.2110 | 1.1710 | 1.2024 | 1.0551 | 1.3163 | NA | 1.2650 | 1.0640 | 1.2595 | NA | 1.1344 | 0.3041 | 0.8657 | 0.8942 | 0.8362 | 1.1214 | 1.1152 | 1.0482 | 1.3177 | 0.9954 | 0.3868 | 0.5370 | 1.2262 | 0.5320 | 1.3734 | NA | 0.9981 | NA |
| OLEIC ACID (CAS# 112-80-1); (M-H)- | 0.7326 | 0.6660 | 0.4926 | 1.1722 | 0.8791 | 0.9391 | 0.9924 | 0.6111 | 1.2388 | 1.2321 | 0.8259 | 1.4386 | 1.0789 | 1.1056 | 0.8458 | 1.0856 | 0.7859 | 0.7659 | 1.1855 | 0.9724 | 1.0323 | 0.7926 | 0.9058 | 0.7859 | 1.1655 | 1.7450 | 1.1322 | 0.8458 | 1.1389 | 0.9990 | 1.2987 | 1.1122 | NA |
| OMEGA-HYDROXYDODECANOIC ACID (CAS# 505-95-3); (M-H)- | 0.7569 | 0.8964 | 0.8323 | 1.0319 | 1.1618 | 0.9252 | 0.8049 | 1.0345 | 0.7202 | 1.0618 | 0.9413 | 0.8834 | 0.8941 | 0.9853 | 1.2039 | 0.9196 | 1.2174 | 0.8399 | 0.9503 | 1.3292 | 1.2488 | 0.8701 | 1.0788 | 1.0901 | 1.2394 | 1.1494 | 0.8046 | 0.8365 | 0.7518 | 1.2041 | 1.0949 | 1.2408 | NA |
| OMEPRAZOLE (CAS# 73590-58-6); (M-H)- | NA | NA | NA | NA | NA | NA | NA | NA | 1.0000 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| OMEPRAZOLE SULFONE (CAS# 88546-55-8); (M-H)- | NA | NA | NA | NA | NA | NA | NA | NA | 1.7215 | NA | 0.2785 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |
| OXALOACETATE (CAS# 328-42-7); (M-H)-[-H2O] | 1.4942 | 1.3154 | 1.5861 | 0.9378 | 1.3630 | 1.3849 | 1.3299 | 1.3386 | 1.2849 | NA | NA | NA | 0.8473 | 0.6481 | NA | NA | NA | NA | NA | NA | 0.7446 | 0.9623 | 0.6661 | 0.9054 | NA | 0.6389 | 0.8054 | 0.9519 | 0.3050 | NA | 0.4902 | NA | NA |
| P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (2M-H)- | NA | NA | NA | NA | NA | 0.0078 | NA | NA | NA | NA | 0.4881 | 3.1252 | NA | NA | 0.1861 | 0.0106 | 2.8476 | NA | NA | NA | NA | NA | NA | 1.2174 | NA | NA | NA | NA | NA | NA | 0.1172 | NA | NA |
| P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (CAS# 120595-80-4); (M-H)- | NA | NA | NA | NA | NA | 0.1858 | NA | NA | NA | 0.0015 | 1.4311 | 3.3904 | NA | NA | 0.8524 | 0.1910 | 2.0082 | NA | 0.0294 | NA | NA | NA | NA | 2.2191 | NA | NA | 0.0034 | NA | NA | NA | 0.6876 | NA | NA |
| PALATINOSE (CAS# 343336-76-5); (M+CL)- | NA | NA | NA | NA | NA | NA | NA | NA | NA | 1.0648 | NA | NA | NA | 1.1402 | NA | NA | 0.4406 | NA | 1.3697 | NA | NA | NA | NA | NA | NA | 0.8263 | NA | NA | NA | NA | 1.1583 | NA | NA |
| PALMITATE (CAS# 57-10-3); (M-H)- | 0.6076 | 0.5755 | 0.5366 | 1.1042 | 0.9602 | 1.0726 | 1.0582 | 0.7633 | 1.1387 | 1.2046 | 0.8322 | 1.3327 | 1.0004 | 1.1030 | 0.9163 | 1.0873 | 0.8856 | 0.7851 | 1.1984 | 0.9375 | 1.0278 | 1.1322 | 0.8450 | 0.9898 | 1.2005 | 1.2253 | 1.0637 | 0.9884 | 0.9897 | 1.1708 | 1.1411 | 1.1255 | NA |
| PALMITOLEIC ACID (CAS# 373-49-9); (M-H)- | 0.8035 | 0.7991 | 0.3145 | 1.4095 | 0.9547 | 0.4487 | 1.2581 | 0.2435 | 1.9278 | 2.0847 | 0.8600 | 2.1207 | 0.8612 | 0.9583 | 0.4016 | 0.8967 | 0.7840 | 0.7350 | 1.6874 | 0.8293 | 0.5775 | 0.6411 | 0.4180 | 0.8034 | 1.5235 | 1.8645 | 1.3707 | 0.9334 | 0.7467 | 0.8111 | 1.0754 | 0.8562 | NA |
| PANTOTHENATE (CAS# 79-83-4); (M-H)- | 1.0607 | 1.2018 | 0.7521 | 1.0442 | 1.0273 | 1.0401 | 1.0427 | 0.5740 | 1.2648 | 0.9002 | 0.8346 | 0.8627 | 0.7405 | 0.8473 | 0.6421 | 0.9082 | 0.3847 | 1.2176 | 0.8970 | 1.1866 | 0.6465 | 0.8909 | 0.4147 | 0.5432 | 2.4622 | 0.6726 | 2.1424 | 0.6941 | 1.4312 | 1.5907 | NA | 1.0824 | NA |
| PARAXANTHINE (CAS# 611-59-6); (M-H)- | 0.1831 | 0.6782 | 0.1765 | 0.5729 | 1.6854 | 0.0105 | 1.3219 | 0.0121 | 0.1441 | 1.3068 | 0.1528 | 0.3017 | NA | 0.0882 | 0.0789 | 0.0807 | 0.2379 | 0.2909 | 0.6035 | 0.2961 | 0.4936 | NA | 0.8884 | 10.1632 | 0.0120 | 0.0305 | 8.7211 | 0.4692 | 0.4455 | 0.0176 | 0.4442 | 0.0922 | NA |
| PHENYL ACETATE (CAS# 122-79-2); (M-H)- | 0.5884 | NA | 1.0386 | 0.7060 | 1.0491 | 0.6198 | 0.8350 | 0.8416 | 1.2704 | 1.4160 | 0.5732 | NA | NA | NA | NA | 1.3075 | NA | 0.9866 | 1.0868 | 1.1105 | NA | 1.3791 | 1.1088 | 1.7494 | 1.1199 | 0.6643 | NA | 0.5847 | NA | 1.0854 | 0.8915 | 0.9875 | NA |
| PHENYL ACETATE (CAS# 122-79-2); (M+HCOO)- | 0.7392 | 1.0628 | 0.9015 | 0.7429 | 1.2834 | 1.1015 | 1.2625 | 1.1856 | 0.8149 | 1.6355 | 0.8444 | 1.2088 | 0.5852 | 1.2275 | 0.6459 | 1.0060 | 0.3166 | 0.8471 | 1.0336 | 0.8302 | 1.2206 | 1.1897 | 0.9432 | 1.8728 | 0.8796 | 0.9765 | 0.8430 | 1.1262 | 0.6173 | 1.2155 | 1.0603 | 0.7804 | NA |
| PHENYLALANINE (CAS# 63-91-2); (M-H)- | 0.8960 | 1.1457 | 0.8932 | 1.3915 | 1.2651 | 0.9877 | 1.3279 | 1.0659 | 1.0680 | 1.3406 | 0.7282 | 0.8736 | 1.0276 | 1.3182 | 0.7495 | 0.9427 | 0.2957 | 0.9209 | 1.0788 | 0.9555 | 1.1585 | 0.9142 | 1.1428 | 0.7169 | 1.1688 | 1.2648 | 0.8023 | 1.0775 | 0.6849 | 1.1620 | 0.7694 | 0.8654 | NA |
| PHENYLPYRUVATE (CAS# 156-06-9); (M-H)- | NA | 0.7473 | NA | 0.7527 | 0.9298 | 1.4273 | 1.1310 | 0.8501 | 0.8195 | 1.1483 | 1.3689 | NA | 1.0151 | 1.4902 | 0.7820 | 1.1402 | NA | NA | 0.6890 | 1.2020 | 1.3187 | NA | 0.8719 | NA | 0.6794 | 0.9427 | 0.3142 | 1.7045 | NA | 0.8719 | 0.5679 | 1.2355 | NA |
| PHTHALATE (CAS# 88-99-3); (M-H)- | 0.6337 | 0.8231 | NA | 0.9623 | 0.8502 | 0.8817 | 1.2046 | 1.0365 | 0.9383 | NA | 0.4952 | 1.4743 | 0.9000 | 0.9548 | 1.1313 | 0.7442 | 0.6007 | 0.9439 | 0.7877 | 1.0399 | 1.0213 | NA | 0.8155 | 0.9929 | 4.1902 | 0.5548 | 0.8613 | 0.7070 | 0.4545 | NA | NA | NA | NA |
| PHYTANATE (CAS# 14721-66-5); (M-H)- | 0.4922 | 0.8903 | 0.3541 | 0.7244 | 1.4889 | 1.1505 | 1.2016 | 1.4462 | 0.7543 | 1.6748 | 0.7436 | 1.0779 | 0.8424 | 0.6428 | 0.8550 | 0.7873 | 0.3634 | 0.6436 | 0.7433 | 1.0445 | 0.8174 | 1.3338 | 0.7239 | 0.9797 | 1.0647 | 2.1544 | 0.5864 | 0.9538 | 0.6169 | 1.1226 | 1.8633 | 1.8617 | NA |
| PICOLINIC ACID (CAS# 98-98-6); (M-H)- | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.9847 | NA | NA | NA | NA | NA | 1.2408 | NA | NA | NA | 0.7745 | NA | NA | NA |
| PROPYNOATE (CAS# 471-25-0); (M-H)- | NA | 0.6132 | 0.7585 | NA | NA | NA | NA | 1.4877 | 0.9133 | 0.7202 | 0.9323 | 0.8508 | 1.1790 | NA | NA | NA | 0.2771 | NA | 0.8111 | 0.9781 | 1.1302 | 1.3825 | NA | 1.2512 | NA | 0.9707 | 1.3115 | NA | NA | 1.4326 | NA | NA | NA |
| PTERIN (CAS# 2236-60-4); (M-H)- | 1.7695 | NA | NA | NA | 1.0531 | NA | NA | 0.0819 | 0.2280 | NA | NA | NA | NA | 0.8696 | NA | 0.2491 | NA | 1.1792 | 0.3029 | NA | NA | NA | 1.7900 | 1.2605 | 0.1614 | 0.3919 | 3.9994 | 1.6666 | NA | 0.8303 | NA | 0.1668 | NA |
| PURINE (CAS# 120-73-0); (M-H)- | 1.0691 | 1.4949 | NA | NA | 1.0484 | NA | NA | 0.2592 | NA | NA | 1.6564 | 2.1111 | 0.6849 | 0.6534 | 1.5960 | 0.6236 | 2.9365 | 0.7750 | NA | 0.3477 | 0.4011 | 0.5895 | NA | 1.0870 | NA | 0.4221 | 0.7847 | 0.5490 | 0.8519 | NA | 1.3916 | 0.6669 | NA |
| RAFFINOSE (CAS# 512-69-6); (M+CL)- | 1.0406 | 0.7166 | 0.7083 | 0.3394 | 1.3176 | 0.2045 | NA | 1.6717 | 0.6563 | 1.4744 | 1.2032 | 0.1842 | 1.1024 | 2.2229 | 0.5837 | 2.1040 | 0.3163 | NA | 1.9860 | 0.9822 | 0.7046 | NA | 0.4703 | 0.9811 | 0.1452 | 0.8490 | 1.1702 | 1.5461 | NA | 1.5032 | 0.8402 | 0.9758 | NA |
| RETINOATE (CAS# 302-79-4); (M-H)- | NA | NA | NA | 0.6776 | NA | NA | NA | NA | 0.8836 | 2.1635 | 0.6121 | NA | 4.8182 | 0.9329 | NA | 0.3257 | NA | NA | NA | NA | 0.2932 | NA | NA | NA | 0.7101 | 0.5423 | 0.2633 | NA | NA | NA | 0.4166 | 0.3610 | NA |
| (S)-3-METHYL-2-OXOPENTANOATE (CAS# 1460-34-0); (M-H)- | 0.7377 | 0.7191 | 0.7719 | 0.6702 | 1.0408 | 1.3685 | 1.0319 | 0.9831 | 0.7051 | 1.1226 | 0.8529 | 1.3109 | 1.0113 | 1.4364 | 1.2686 | 1.1128 | 0.3654 | 0.5329 | 1.1403 | 0.7898 | 1.0733 | 1.8471 | 0.8644 | 1.5961 | 0.7852 | 0.9398 | 0.7465 | 1.2445 | 0.6336 | 1.2028 | 1.0677 | 1.0268 | NA |
| S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M-H)- | NA | NA | NA | NA | 0.9744 | 0.9688 | 1.0404 | 0.6184 | NA | NA | NA | 1.2095 | NA | NA | NA | NA | NA | NA | NA | 0.2778 | NA | 1.4291 | NA | 1.4981 | NA | 1.0120 | 0.9715 | NA | NA | NA | NA | NA | NA |
| SALICYLATE (CAS# 69-72-7); (M-H)- | 0.0652 | 0.0084 | 0.0173 | 0.0092 | 0.0284 | 0.0193 | 0.0538 | 0.2932 | 0.1354 | 0.1207 | 0.1176 | 0.0223 | 0.2091 | 0.0198 | 0.0883 | 0.0122 | 0.0068 | 0.0635 | 0.5973 | 0.0309 | 0.1426 | 0.0383 | 0.2488 | 0.0262 | 0.0317 | 0.0167 | 0.0276 | 0.0272 | 29.0666 | 0.0412 | 0.3818 | 0.0323 | NA |
| SALICYLURIC ACID (CAS# 487-54-7); (M-H)- | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.0268 | NA | NA | NA | NA | NA | NA | NA | NA | NA | 1.9732 | NA | NA | NA | NA |
| SEBACIC ACID (CAS# 111-20-6); (M-H)- | 0.7343 | NA | 0.6710 | 0.8789 | 1.0167 | 0.8336 | 0.9648 | NA | 0.8095 | 1.0262 | 0.6978 | 1.0649 | 0.8727 | 1.4320 | 0.8799 | 1.1713 | 0.7668 | 1.0827 | 0.8383 | 0.9921 | 0.8735 | 0.8857 | 0.7752 | 1.0217 | 1.1322 | 1.8164 | 1.2404 | 1.2023 | 0.8535 | 1.1864 | 1.2842 | 0.9949 | NA |
| STACHYOSE (CAS# 54261-98-2); (M+CL)- | 0.7156 | 0.4483 | 0.6800 | NA | NA | NA | NA | 1.1559 | NA | NA | NA | NA | NA | 2.0894 | NA | 2.0601 | NA | NA | 0.6409 | NA | 0.4000 | NA | NA | 1.2083 | NA | NA | 0.6016 | NA | NA | NA | NA | NA | NA |
| STEARATE (CAS# 57-11-4); (M-H)- | 0.5366 | 0.6235 | 0.4882 | 1.1686 | 1.0635 | 1.1009 | 0.9771 | 0.7786 | 1.0418 | 1.1779 | 0.8202 | 1.1858 | 0.9316 | 1.2057 | 1.0683 | 1.0399 | 0.4833 | 0.6476 | 0.9899 | 0.9544 | 1.1788 | 1.2320 | 0.8914 | 1.0131 | 1.2518 | 1.4598 | 1.1079 | 0.9320 | 0.9459 | 1.0116 | 1.5597 | 1.1325 | NA |
| SUBERIC ACID (CAS# 505-48-6); (M-H)- | 0.6706 | 0.9659 | 0.6273 | 0.8449 | 1.0679 | 1.1474 | 1.0523 | 0.9818 | 0.8209 | 1.1532 | 0.7614 | 0.9650 | 0.8820 | 2.1758 | 0.9895 | 0.9842 | 0.3344 | 0.7301 | 0.8143 | 1.2048 | 1.1218 | 0.9613 | 0.7489 | 0.8829 | 0.8218 | 1.6434 | 1.2904 | 1.1031 | NA | 1.2251 | 1.1006 | 0.9272 | NA |
| SUCCINATE (CAS# 110-15-6); (M-H)- | 0.8260 | 0.9795 | 0.7805 | 0.6895 | 1.3340 | 0.9755 | 1.2244 | 1.0829 | 0.8789 | 1.1684 | 0.8410 | 1.0074 | 0.7964 | 1.4413 | 0.8342 | 0.9443 | 0.3697 | 0.7324 | 0.9097 | 0.9454 | 1.0500 | 0.9998 | 1.0633 | 1.0697 | 1.1328 | 1.0353 | 1.2524 | 1.4751 | 1.0479 | 1.1871 | 1.1320 | 0.7933 | NA |
| SUCROSE (CAS# 57-50-1); (M+CL)- | NA | NA | NA | NA | NA | NA | NA | NA | NA | 1.0648 | NA | NA | NA | 1.1402 | NA | NA | 0.4406 | NA | 1.3697 | NA | NA | NA | NA | NA | NA | 0.8263 | NA | NA | NA | NA | 1.1583 | NA | NA |
| TAURINE (CAS# 107-35-7); (M-H)- | 0.9465 | NA | 1.2043 | 0.7080 | 0.8966 | 0.8146 | NA | 1.3020 | NA | 0.9900 | 0.9263 | NA | NA | 1.4279 | NA | 1.5386 | 1.0551 | 0.2893 | 1.2231 | NA | NA | NA | 0.8175 | 1.2105 | 0.7227 | 0.9916 | NA | 1.1414 | NA | 0.8048 | 0.9890 | NA | NA |
| THEOPHYLLINE (CAS# 58-55-9); (M-H)- | 0.1752 | 0.6788 | 0.1767 | 0.5733 | 1.6731 | 0.0105 | 1.3229 | 0.0122 | 0.1442 | 1.3078 | 0.1529 | 0.3020 | NA | 0.0883 | 0.0787 | 0.0807 | 0.2379 | 0.2912 | 0.6040 | 0.2952 | 0.4939 | NA | 0.8891 | 10.1710 | 0.0120 | 0.0305 | 8.7278 | 0.4696 | 0.4458 | 0.0176 | 0.4447 | 0.0923 | NA |
| THREONINE (CAS# 72-19-5); (M+HCOO)-[-H2O] | NA | NA | NA | NA | NA | NA | 0.4678 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 1.5924 | NA | 0.9398 | NA | NA | NA | NA | NA | NA | NA |
| THYMIDINE (CAS# 50-89-5); (M+CL)- | NA | NA | 1.0463 | 1.4426 | NA | NA | NA | NA | NA | 1.0614 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 0.6940 | NA | 0.7557 | NA | NA | NA | NA | NA | NA | NA |
| THYMIDINE (CAS# 50-89-5); (M+HCOO)- | NA | 2.0647 | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | 1.4531 | NA | 0.8092 | NA | NA | NA | 2.0840 | NA | 0.3605 | 0.4654 | NA | NA | 0.2808 | NA | 0.4822 | NA | NA | NA | NA | NA |
| THYROXINE (CAS# 51-48-9); (M-H)- | 0.6807 | 0.7767 | 0.6466 | 0.8427 | 0.9683 | 1.0804 | 1.1466 | 1.0116 | 1.1529 | 1.0128 | 1.3122 | 0.9886 | 0.9454 | 1.2510 | 0.9099 | 1.2881 | NA | 0.5344 | 0.8619 | 0.9448 | 1.1051 | 0.4607 | 0.7935 | 0.6524 | 1.2268 | 1.9309 | 1.3452 | 1.8957 | 0.4712 | 1.1010 | 0.7158 | 0.9463 | NA |
| TRANS-ACONITATE (CAS# 4023-65-8); (M-H)- | 0.7297 | 0.8612 | 1.6752 | 0.9443 | 0.9351 | 0.8052 | 0.9447 | 0.7063 | 0.6972 | 1.1845 | 0.8812 | 1.5468 | 0.6085 | 0.8792 | 0.6855 | 1.0413 | 1.0012 | 0.6021 | 1.6306 | 0.7355 | 0.8356 | 1.1280 | 1.1765 | 1.1387 | 0.8869 | 1.8278 | 1.1629 | 0.9235 | 0.9276 | 1.1143 | 0.8851 | 0.8979 | NA |
| TRANS-VACCENIC ACID (CAS# 693-72-1); (M-H)- | 0.7326 | 0.6660 | 0.4926 | 1.1722 | 0.8791 | 0.9391 | 0.9924 | 0.6111 | 1.2388 | 1.2321 | 0.8259 | 1.4386 | 1.0789 | 1.1056 | 0.8458 | 1.0856 | 0.7859 | 0.7659 | 1.1855 | 0.9724 | 1.0323 | 0.7926 | 0.9058 | 0.7859 | 1.1655 | 1.7450 | 1.1322 | 0.8458 | 1.1389 | 0.9990 | 1.2987 | 1.1122 | NA |
| TRIACONTANOIC ACID (CAS# 506-50-3); (M-H)- | NA | NA | NA | NA | NA | 1.2650 | 1.0099 | 0.9946 | 1.2280 | 0.7678 | NA | NA | NA | NA | NA | NA | NA | NA | 0.7416 | NA | NA | NA | NA | 0.7598 | NA | NA | NA | NA | 0.7859 | NA | NA | 1.4475 | NA |
| TRICARBALLYLIC ACID (CAS# 99-14-9); (M-H)-[-H2O] | NA | NA | 0.6570 | NA | NA | NA | NA | NA | 1.0788 | NA | 0.5924 | 0.9446 | NA | 1.5070 | 0.7993 | NA | NA | NA | NA | NA | NA | 0.9857 | NA | 1.1633 | 0.8113 | NA | NA | 1.2503 | NA | 1.1323 | NA | 1.0778 | NA |
| TRICOSANOIC ACID (CAS# 2433-96-7); (M-H)- | 0.3633 | 0.4725 | 0.6737 | 0.7735 | 1.1449 | 1.3260 | 1.1638 | 1.0979 | 0.7097 | 0.8043 | 0.6190 | 0.8013 | 1.2007 | 1.2756 | 1.3310 | 1.3105 | 1.1282 | 1.0434 | 1.0505 | 0.9837 | 1.0069 | 1.0191 | 1.1344 | 0.8101 | 0.9012 | 0.6028 | 1.2071 | 0.9000 | 1.2582 | 1.3863 | 1.1971 | 1.3036 | NA |
| TRIDECANOIC ACID (CAS# 638-53-9); (M-H)- | 0.7169 | 0.7739 | 0.3585 | 1.6681 | 1.0696 | 0.8898 | 0.9384 | 0.8185 | 1.0078 | 1.4306 | 0.8547 | 1.1735 | 0.8125 | 1.0294 | 0.8086 | 0.9716 | 1.3423 | 0.8161 | 1.9836 | 0.9383 | 0.8353 | 1.0035 | 0.7113 | 0.8845 | 1.0644 | 1.2454 | 1.0187 | 1.0364 | 0.6910 | 1.1107 | 0.9412 | 1.0549 | NA |
| TRYPTOPHAN (CAS# 73-22-3); (M-H)- | 1.0004 | 0.8717 | 1.0087 | 0.9096 | 1.2988 | 1.2122 | 1.4590 | 0.9570 | 1.3540 | 0.3006 | 1.2068 | 1.2876 | 1.1363 | 1.5217 | 1.3500 | NA | 0.3443 | 0.7918 | NA | 1.0710 | NA | 0.0831 | 0.9514 | NA | 1.2080 | 0.7459 | 0.9035 | 1.2215 | 0.7524 | 1.1660 | 0.9814 | 0.9054 | NA |
| TYROSINE (CAS# 60-18-4); (M-H)- | 1.0593 | 1.1157 | 1.8831 | 0.9482 | 1.2416 | 0.8651 | 1.1546 | 1.0349 | 1.3914 | 1.3270 | 1.0267 | 1.2185 | 0.8313 | 1.0323 | 0.7850 | 0.9586 | 0.5711 | 0.6941 | 1.0824 | 0.7376 | 1.0253 | 0.7086 | 1.3171 | 0.9599 | 1.1527 | 0.7881 | 0.8211 | 0.7978 | 0.7890 | 1.1293 | 0.7809 | 0.7717 | NA |
| URATE (CAS# 69-93-2); (M-H)- | 1.4278 | 0.1222 | 1.5156 | 0.9571 | 1.1635 | 1.0001 | 1.0421 | 1.0421 | 0.6646 | 1.2708 | 0.8710 | 1.3485 | 0.9691 | 1.0467 | 1.0622 | 0.8679 | 0.6363 | 0.7791 | 0.9278 | 1.2244 | 1.1119 | 0.7759 | 1.0115 | 0.8983 | 0.8195 | 0.9534 | 0.8569 | 1.2385 | 0.9858 | 1.3555 | 0.9918 | 1.0622 | NA |
| URIDINE (CAS# 58-96-8); (M+CL)- | 0.7575 | 1.2385 | 0.7600 | 0.6515 | 1.4770 | 0.9410 | 1.7831 | 1.1910 | 0.7911 | 1.3059 | 0.8191 | 0.9369 | 0.7451 | 1.0676 | 0.7133 | 0.8364 | 0.3525 | 1.0380 | 0.8159 | 1.1553 | 0.9327 | 1.0060 | 0.6202 | 1.0359 | 0.9614 | 1.1269 | 0.6841 | 1.5925 | 0.8058 | 1.4650 | 1.3489 | 1.0438 | NA |
| URIDINE (CAS# 58-96-8); (M-H)- | 0.8255 | 1.2332 | 0.9867 | 0.7383 | 1.4012 | 0.9741 | 1.6540 | 1.0937 | 0.7372 | 1.2086 | 0.7829 | 0.8500 | 0.6964 | 1.2045 | 0.6782 | 1.1369 | 0.4898 | 1.0387 | 0.8845 | 1.1040 | 0.8425 | 1.0092 | 0.6459 | 1.0087 | 0.9264 | 1.1537 | 0.7611 | 1.3737 | 0.9928 | 1.2980 | 1.2489 | 1.0206 | NA |
| URIDINE (CAS# 58-96-8); (M+HCOO)- | 0.7298 | 1.1949 | 0.9492 | 0.7127 | 1.3353 | 0.9000 | 1.6974 | 1.0715 | 0.7380 | 1.2121 | 0.7799 | NA | 0.7931 | 1.0492 | 0.7198 | 0.9889 | 0.6496 | 1.1707 | 0.9883 | 1.1849 | 0.9262 | 1.1421 | 0.7086 | NA | 1.0330 | 0.9972 | 0.7904 | 1.4170 | 1.2419 | NA | 0.9833 | 0.8951 | NA |
| UROCANATE (CAS# 104-98-3); (M-H)- | NA | NA | 0.6034 | NA | 0.7989 | NA | NA | 0.7373 | 0.5537 | 1.2283 | NA | 0.8480 | NA | 1.1359 | 1.3423 | NA | 0.4731 | NA | 1.6681 | NA | NA | 1.0691 | 0.3280 | 1.2376 | 1.2925 | 0.5453 | NA | NA | 0.4911 | NA | 2.6473 | NA | NA |
| URSODIOL (CAS# 128-13-2); (M-H)- | 0.3235 | 0.5003 | 1.1699 | 0.3597 | 2.5582 | 1.7398 | 1.0613 | 0.6613 | 0.9949 | NA | 0.6121 | NA | 0.9085 | 0.8113 | 0.3755 | 0.4385 | 0.3348 | 0.5154 | 1.7163 | NA | 0.2932 | 0.8858 | 1.2162 | 0.7272 | 1.2453 | 0.1842 | 2.4376 | 1.5369 | 0.0999 | 3.0396 | 0.4247 | 1.8280 | NA |
| URSODIOL (CAS# 128-13-2); (M+HCOO)- | 0.0334 | 0.4043 | 1.0108 | 1.3511 | 0.2259 | 1.2691 | 0.7717 | 0.4207 | 0.9929 | 1.9770 | 2.7367 | 1.5873 | 2.5453 | 0.3600 | 2.2806 | 1.0067 | NA | NA | 2.9313 | 0.0947 | 0.0702 | 0.2332 | 5.1551 | 0.1687 | NA | 0.0387 | 0.2593 | 0.1854 | 0.1278 | 0.3700 | 0.1583 | 0.2337 | NA |
| XANTHINE (CAS# 69-89-6); (M-H)- | 0.8014 | 0.9755 | 0.5922 | 0.4361 | 0.7126 | 0.9736 | 0.9600 | 1.0100 | 0.7922 | 2.4664 | 0.6371 | 1.7217 | 0.7050 | 2.2556 | 0.7497 | 1.5900 | 0.6078 | 0.8374 | 1.3722 | 0.9643 | 0.9814 | 1.0363 | 0.8077 | 1.2456 | 0.6405 | 0.9093 | 0.6137 | 0.7984 | 0.8123 | 0.9300 | 1.1290 | 0.9350 | NA |
| XANTHOSINE (CAS# 146-80-5); (M-H)- | 1.1044 | 1.5417 | NA | 0.5052 | NA | 0.6529 | 0.8499 | NA | 0.5112 | 0.7652 | NA | NA | NA | 2.0816 | NA | 0.6440 | NA | 0.9555 | 0.5660 | NA | NA | 1.2708 | 1.1018 | NA | 0.8317 | 1.5551 | 0.7399 | 0.8205 | 0.9253 | 1.4353 | NA | 1.1421 | NA |
| XYLOSE (CAS# 58-86-6); (M+HCOO)- | NA | NA | 0.9721 | 1.0626 | NA | NA | NA | 0.8874 | 1.5238 | 1.2758 | 1.1587 | NA | NA | NA | NA | NA | 0.5607 | NA | 0.6546 | 1.0738 | 1.0027 | 1.1496 | NA | 0.0269 | 0.7580 | NA | 1.2208 | 1.2641 | NA | 1.1964 | 1.0116 | 1.2004 | NA |
| ZEATIN [ISTD] (CAS# 13114-27-7); (M+CL)- | 0.8064 | 0.9159 | 0.6239 | 0.8286 | 1.0291 | 1.0557 | 1.0468 | 1.0573 | 1.0019 | 1.0617 | 1.0912 | 1.0717 | 0.9932 | 1.0807 | 0.9921 | 1.0356 | 0.4661 | 1.0010 | 0.8760 | 1.0984 | 1.0812 | 1.0628 | 0.9356 | 1.0794 | 1.1525 | 1.1272 | 1.0517 | 1.1350 | 0.8018 | 1.1560 | 1.1535 | 1.1300 | NA |
| ZEATIN [ISTD] (CAS# 13114-27-7); (M-H)- | 0.8692 | 0.9959 | 0.6675 | 0.8642 | 1.0291 | 1.0257 | 1.0652 | 1.0885 | 1.0304 | 1.0859 | 1.1068 | 1.1187 | 1.0048 | 1.1190 | 1.0276 | 1.0453 | 0.4722 | 0.9849 | 0.8971 | 1.1287 | 1.1246 | 1.0925 | 0.9711 | 1.0737 | 1.1174 | 1.0997 | 0.9872 | 1.0921 | 0.7169 | 1.0358 | 1.0615 | 1.0007 | NA |
Factors:
| F1 | Pair:Pair 1 | Timepoint:T0 | Treatment response:No |
| F2 | Pair:Pair 1 | Timepoint:T0 | Treatment response:Yes |
| F3 | Pair:Pair 1 | Timepoint:T2 | Treatment response:No |
| F4 | Pair:Pair 1 | Timepoint:T2 | Treatment response:Yes |
| F5 | Pair:Pair 2 | Timepoint:T0 | Treatment response:No |
| F6 | Pair:Pair 2 | Timepoint:T0 | Treatment response:Yes |
| F7 | Pair:Pair 2 | Timepoint:T2 | Treatment response:No |
| F8 | Pair:Pair 2 | Timepoint:T2 | Treatment response:Yes |
| F9 | Pair:Pair 3 | Timepoint:T0 | Treatment response:No |
| F10 | Pair:Pair 3 | Timepoint:T0 | Treatment response:Yes |
| F11 | Pair:Pair 3 | Timepoint:T2 | Treatment response:No |
| F12 | Pair:Pair 3 | Timepoint:T2 | Treatment response:Yes |
| F13 | Pair:Pair 4 | Timepoint:T0 | Treatment response:No |
| F14 | Pair:Pair 4 | Timepoint:T0 | Treatment response:Yes |
| F15 | Pair:Pair 4 | Timepoint:T2 | Treatment response:No |
| F16 | Pair:Pair 4 | Timepoint:T2 | Treatment response:Yes |
| F17 | Pair:Pair 5 | Timepoint:T0 | Treatment response:No |
| F18 | Pair:Pair 5 | Timepoint:T0 | Treatment response:Yes |
| F19 | Pair:Pair 5 | Timepoint:T2 | Treatment response:No |
| F20 | Pair:Pair 5 | Timepoint:T2 | Treatment response:Yes |
| F21 | Pair:Pair 6 | Timepoint:T0 | Treatment response:No |
| F22 | Pair:Pair 6 | Timepoint:T0 | Treatment response:Yes |
| F23 | Pair:Pair 6 | Timepoint:T2 | Treatment response:No |
| F24 | Pair:Pair 6 | Timepoint:T2 | Treatment response:Yes |
| F25 | Pair:Pair 7 | Timepoint:T0 | Treatment response:No |
| F26 | Pair:Pair 7 | Timepoint:T0 | Treatment response:Yes |
| F27 | Pair:Pair 7 | Timepoint:T2 | Treatment response:No |
| F28 | Pair:Pair 7 | Timepoint:T2 | Treatment response:Yes |
| F29 | Pair:Pair 8 | Timepoint:T0 | Treatment response:No |
| F30 | Pair:Pair 8 | Timepoint:T0 | Treatment response:Yes |
| F31 | Pair:Pair 8 | Timepoint:T2 | Treatment response:No |
| F32 | Pair:Pair 8 | Timepoint:T2 | Treatment response:Yes |
| F33 | Pair:Pooled | Timepoint:Pooled | Treatment response:Pooled |
