Data for Michigan Biomarkers for Refractory Depression (Bluebird) metabolomics pilot study (Study ST000775)

(Analysis AN001222)

Values for each metabolite have been scaled by dividing by the mean across all factors

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MetaboliteF1F2F3F4F5F6F7F8F9F10F11F12F13F14F15F16F17F18F19F20F21F22F23F24F25F26F27F28F29F30F31F32F33
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
Run Hierarchial cluster analysis on this study | Run Heatmap cluster analysis on this study

Factors:

F1Pair:Pair 1 | Timepoint:T0 | Treatment response:No
F2Pair:Pair 1 | Timepoint:T0 | Treatment response:Yes
F3Pair:Pair 1 | Timepoint:T2 | Treatment response:No
F4Pair:Pair 1 | Timepoint:T2 | Treatment response:Yes
F5Pair:Pair 2 | Timepoint:T0 | Treatment response:No
F6Pair:Pair 2 | Timepoint:T0 | Treatment response:Yes
F7Pair:Pair 2 | Timepoint:T2 | Treatment response:No
F8Pair:Pair 2 | Timepoint:T2 | Treatment response:Yes
F9Pair:Pair 3 | Timepoint:T0 | Treatment response:No
F10Pair:Pair 3 | Timepoint:T0 | Treatment response:Yes
F11Pair:Pair 3 | Timepoint:T2 | Treatment response:No
F12Pair:Pair 3 | Timepoint:T2 | Treatment response:Yes
F13Pair:Pair 4 | Timepoint:T0 | Treatment response:No
F14Pair:Pair 4 | Timepoint:T0 | Treatment response:Yes
F15Pair:Pair 4 | Timepoint:T2 | Treatment response:No
F16Pair:Pair 4 | Timepoint:T2 | Treatment response:Yes
F17Pair:Pair 5 | Timepoint:T0 | Treatment response:No
F18Pair:Pair 5 | Timepoint:T0 | Treatment response:Yes
F19Pair:Pair 5 | Timepoint:T2 | Treatment response:No
F20Pair:Pair 5 | Timepoint:T2 | Treatment response:Yes
F21Pair:Pair 6 | Timepoint:T0 | Treatment response:No
F22Pair:Pair 6 | Timepoint:T0 | Treatment response:Yes
F23Pair:Pair 6 | Timepoint:T2 | Treatment response:No
F24Pair:Pair 6 | Timepoint:T2 | Treatment response:Yes
F25Pair:Pair 7 | Timepoint:T0 | Treatment response:No
F26Pair:Pair 7 | Timepoint:T0 | Treatment response:Yes
F27Pair:Pair 7 | Timepoint:T2 | Treatment response:No
F28Pair:Pair 7 | Timepoint:T2 | Treatment response:Yes
F29Pair:Pair 8 | Timepoint:T0 | Treatment response:No
F30Pair:Pair 8 | Timepoint:T0 | Treatment response:Yes
F31Pair:Pair 8 | Timepoint:T2 | Treatment response:No
F32Pair:Pair 8 | Timepoint:T2 | Treatment response:Yes
F33Pair:Pooled | Timepoint:Pooled | Treatment response:Pooled
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