Data for (Study ST001873)

(Analysis AN003035)

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

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MetaboliteF1F2F3F4F5F6F7F8F9
10-HYDROXYDECANOATE 0.0567 0.0266 0.0214 0.0053 0.0056 0.0012 3.9871 4.0793 3.7866
12(13)-EpOME-[d4] 2.1600 3.9049 2.4259 0.0843 1.1286 0.0908 0.4605 0.3957 0.6357
13-OxoODE 1.3160 0.6620 0.8514 1.9334 1.9174 1.6515 0.7681 0.2260 1.5819
1,4-Chrysenequinone 0.0101 0.0109 0.0074 3.6865 4.2209 3.4928 0.2176 0.1276 0.1957
1-(4-Methoxyphenyl)-1-pentene-3-one 0.0231 0.0114 0.0152 0.0069 0.0011 0.0015 4.1737 4.0885 3.6702
1,5-Naphthalenediamine 0.3101 0.3743 0.3050 2.4292 2.7543 2.2706 1.4167 1.1614 0.9732
1,6-ANHYDRO-B-GLUCOSE 1.8055 1.7139 1.5980 0.6491 0.4509 0.4132 1.2344 1.9944 1.1362
17beta-Trenbolone 0.0708 0.0931 0.1254 0.1598 0.0384 0.0647 4.7579 4.0357 2.6197
1,7-Dimethyluric acid 0.4689 0.5141 0.4905 0.0298 0.0006 0.0002 3.4488 3.4755 3.5523
17-Methyltestosterone 3.3050 2.5126 2.4029 1.4860 0.6698 1.3924 0.0207 0.0207 0.0117
18:1(2S-OH) Ceramide NA NA 0.0001 3.0055 3.5255 3.2532 0.0005 0.0033 0.0001
1-Dodecyl-2-pyrrolidinone 4.2714 2.2413 2.6514 0.0182 0.7546 0.0209 0.4285 0.8666 0.6926
1-heptadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine 3.8480 2.3713 2.4890 1.0032 1.2773 1.0058 0.0010 0.0002 0.0001
1H-indole-3-carboxylic acid 0.0178 0.0236 0.0182 0.0004 0.0004 0.0013 3.9807 4.0611 3.8952
1-Lauroyl-2-hydroxy-sn-glycero-3-phosphocholine 3.7650 3.8056 4.1112 0.0039 0.0055 0.0021 0.0618 0.1140 0.0518
1-METHYLNICOTINAMIDE 0.0093 0.0145 0.0109 0.0052 0.0019 0.0006 3.6805 4.2885 3.9357
1-Methylxanthine 0.6804 0.5761 0.9827 0.0177 NA 0.0024 2.8098 2.7823 3.1450
1-OLEOYL-RAC-GLYCEROL 3.8693 3.8754 4.2291 0.0084 0.0071 0.0060 0.0011 0.0002 0.0006
1-palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine 0.0249 0.0337 0.0158 3.7911 4.4690 3.5876 0.0002 0.0004 0.0002
1-pentadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine 4.0875 3.9665 3.5501 0.0858 0.1748 0.1233 0.0010 0.0035 0.0037
1-Stearoyl-sn-glycero-3-phosphocholine 4.8966 3.7415 3.2209 0.0164 0.0221 0.0136 0.0230 0.0169 0.0149
2^,2^-Difluoro-2^-deoxyuridine 0.0482 0.0667 0.0426 3.4311 3.8202 3.7445 0.1065 0.0903 0.6178
2,2^-(Tetradecylimino)diethanol 2.9290 3.1477 2.9863 0.0020 NA 0.0007 0.5104 0.5852 0.4284
[2,3-di(heptadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate 0.0007 0.0008 0.0006 3.6563 3.8191 3.5217 0.0000 NA 0.0000
2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol 0.0863 0.0772 0.0932 NA NA NA 2.8444 3.1028 2.7945
2,4,6-Trimethylpyridine 2.0297 1.8181 2.0588 0.0113 0.0165 0.0261 3.2052 2.3122 0.4948
2-((4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid 0.2720 0.1621 0.2610 0.0516 0.0072 0.0227 3.3147 3.5646 4.2635
2-((4R)-4-((3R,5S,7R,9S,10S,13R,14R,17R)-3,7,14-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid NA NA 0.1123 0.1777 0.3742 0.4771 2.8625 5.0889 0.3555
2-((4R)-4-((3R,5S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid 0.3981 0.4458 0.2320 NA NA NA 4.2642 1.6696 1.7488
2-((4R)-4-((5R,7R,8R,9S,10S,12S,13R,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid 0.5415 0.3642 0.2995 NA NA NA 0.4978 3.5377 3.6955
2,6-di-tert-Butylphenol NA NA 1.9296 1.5048 0.4559 0.7723 1.2326 0.2744 0.7856
2,6-Xylidine 1.9277 2.0075 1.9822 0.0121 0.0099 0.0086 2.0597 1.9418 2.0120
2,8-Quinolinediol 0.3338 0.1124 0.3607 0.0606 0.0324 0.0749 3.6852 3.9104 3.3472
2,8-Quinolinediol; AIF; CE10; CorrDec 0.0424 0.0297 0.0190 0.0317 0.0778 0.0154 3.6508 3.8568 4.2634
2-acetoxy-4-pentadecylbenzoic acid 1.8996 1.6822 1.8056 0.0752 0.0554 0.0419 1.5860 3.1794 1.5780
2-Acetylpyrazine 1.1927 1.2984 1.2179 0.1289 0.2243 0.0340 0.3651 3.1403 3.4393
2-Aminoacetophenone 2.0282 0.5115 1.7889 0.9037 0.9358 0.8224 0.8120 0.9269 3.2426
2-Aminobenzoic acid 0.4701 0.1791 0.2989 0.4534 0.2463 0.4198 1.3590 4.1541 3.9772
2-Aminocaprylic acid; LC-tDDA; CE20 0.0293 0.0306 0.0226 NA NA NA 3.2090 3.0664 2.6414
2-Aminoethanethiol 0.0649 0.0583 0.0291 0.0323 0.0155 0.0111 4.0289 4.0312 3.7066
2-Benzoxazolinone 0.0129 0.0085 0.0070 0.0070 0.0043 0.0202 4.2468 3.9560 3.7289
2-Deoxyadenosine; LC-tDDA; CE10 0.0006 0.0458 0.1625 0.3197 0.5661 0.4590 3.8627 3.3805 3.1037
2-ETHYL-3-HYDROXY-4H-PYRAN-4-ONE 0.0129 0.0093 0.0248 0.0048 0.0161 0.0022 4.0629 3.9639 3.8910
2-Hydroxybenzonitrile 0.9098 0.9660 0.8282 0.3220 0.2643 0.1924 2.6984 2.6852 3.0244
2-Hydroxychalcone 0.1251 0.1370 0.0453 0.0810 0.2263 0.1417 4.3260 4.4177 2.3071
2-HYDROXYPYRIDINE 1.7073 1.8780 1.8175 1.0363 0.5360 1.2119 0.3653 1.9873 0.6056
2-Hydroxyquinoline 0.6441 1.4254 1.0216 1.1549 1.1493 1.0761 1.0460 2.7061 1.2920
2-methoxy-4-pentadecylbenzoic acid 4.9110 0.6929 0.9571 0.0260 0.7276 1.2343 0.2945 0.5717 NA
2-Methylindole 1.5542 1.6219 1.6464 0.0130 0.0098 0.0258 2.4352 2.3525 2.3390
2-Methylpyrrolidine 0.1046 0.0771 0.0499 0.2959 0.2830 0.2974 3.7894 3.7522 3.2991
2-Naphthalenol 0.0238 0.0389 0.0239 0.0192 0.0176 0.0235 4.6651 3.6992 3.4463
2-Naphthylamine 1.6630 1.4757 1.5564 0.0347 0.0016 0.0229 2.5851 2.3463 2.3107
2-Oxindole; LC-tDDA; CE10 0.0013 0.0015 0.0013 0.0005 0.0051 0.0057 6.0035 3.2328 2.7441
2-Oxindole; LC-tDDA; CE20 0.0060 0.0990 0.0073 0.0013 0.0003 0.0002 2.7127 4.7113 4.4604
2-Oxindole; LC-tDDA; CE40 0.4654 0.4528 0.4426 0.0008 0.0067 0.0054 3.7389 3.3515 3.5266
(2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid 0.0113 0.0378 0.0710 0.0437 0.0959 0.0731 4.0131 4.0934 3.5359
2-PHENYLACETAMIDE 0.0640 0.0832 0.0706 0.0200 0.0138 0.0204 4.1843 3.8266 3.7116
2-Phenylglycine [M+H-NH2]+; AIF; CE0; MS2Dec 0.0141 0.0107 0.0125 0.0073 0.0022 0.0012 3.9951 4.1083 3.8437
2-Phenylglycine [M+H-NH2]+; AIF; CE10; MS2Dec 0.1208 0.1157 0.1655 0.0944 0.0984 0.0782 3.6081 3.7206 3.9195
2-Piperidone 0.3837 0.3668 0.3359 0.0175 0.0267 0.0040 1.5506 1.4673 7.8434
2-Pyrrolidinone; AIF; CE10; CorrDec 0.1574 0.1920 0.1968 0.1173 0.0937 0.1733 3.5676 3.6272 3.8493
2-QUINOLINECARBOXYLIC ACID 0.3285 0.2751 0.3263 0.1333 0.2144 0.0938 4.0089 3.3520 3.1854
2-((R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid 2.7142 2.6222 2.4930 NA NA NA 0.4763 0.3597 0.3283
(2S,3S,4S,5R,6R)-6-(((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-4-carboxybutan-2-yl)-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid 0.0297 0.0227 0.0226 NA NA NA 2.7910 2.5581 2.5755
(2S,3S,4S,5R,6R)-6-(((3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-4-carboxybutan-2-yl)-12-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid 0.0117 0.0034 0.0093 NA 0.0000 0.0003 3.7862 3.5666 3.6210
(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid 0.6273 NA 0.1377 4.4214 0.4896 2.6620 0.4896 0.5814 0.1836
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid 0.0037 0.0038 0.0008 0.0003 0.0014 0.0019 3.8582 4.1900 3.9355
3,4-Dihydroxy-L-phenylalanine 0.1105 0.2296 0.2329 0.6615 1.0529 0.6004 3.5475 3.4205 2.1234
3-[4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid 0.0255 0.0278 0.0326 0.1920 0.1929 0.1549 3.4641 4.0672 3.8318
3-Aminophenol; LC-tDDA; CE10 3.6393 3.4779 3.7046 0.1409 0.0154 0.0707 0.0555 0.5514 0.2872
3^-Dephosphocoenzyme A 1.0648 NA 0.5213 1.2709 2.0403 0.7521 1.1244 0.7844 0.4418
3-Formylindole 0.2883 0.2519 0.2928 2.6211 3.1400 2.6232 1.0821 0.8993 0.7959
3?-Hydroxy-12 Ketolithocholic Acid 2.7747 2.6791 2.8028 0.0517 0.0141 0.0285 1.0684 0.9415 0.8047
3-HYDROXY-2-METHYL-4-PYRONE 0.0185 0.0081 0.0072 3.0373 3.1637 2.8990 0.9445 0.9936 0.9072
3?-Hydroxy-7 Ketolithocholic Acid 1.2643 0.4521 0.8562 0.5410 0.8220 0.9352 1.3564 1.2992 1.8507
3-HYDROXYBENZOIC ACID 0.0887 0.0672 0.0787 1.3054 0.2312 1.2734 2.4398 3.0477 3.4120
3-Indoleacrylic acid [M+H-H2O]+; AIF: CE0; MS2Dec 0.0049 0.0058 0.0055 0.0000 0.0002 0.0001 3.9791 4.0923 3.9118
3-Ketocholanic Acid 0.6086 0.5731 0.6850 0.0073 NA NA 2.9792 2.2096 2.8709
3-METHYL-2-OXOBUTANOIC ACID 0.3173 0.3061 0.4641 0.8358 3.9200 2.9442 1.3940 0.7881 0.9686
3-METHYLHISTAMINE 0.0628 0.0945 0.0036 0.0027 0.0006 0.0015 4.0727 3.7514 3.9513
3-Methylhistidine 0.0233 0.0335 0.0312 0.0002 0.0007 0.0001 3.8656 4.0500 3.9923
(3R,5R,7R,8S,9S,10S,12S,13R,14S,17R)-17-((R)-7-hydroxy-6-(hydroxymethyl)heptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol 1.1924 0.6897 0.7007 NA NA 0.0046 2.0712 2.4103 1.9285
(3S,8S,9S,10R,13R,14S,17R)-17-((2R)-7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol 0.0035 0.0143 0.0194 3.9140 4.3123 3.6297 0.0062 0.0127 0.0048
4-(2,5-Diethoxy-4-nitrophenyl)morpholine 0.0012 0.0003 0.0031 0.0001 0.0003 0.0004 4.2406 3.9561 3.7977
4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-ol 0.5614 0.2865 0.3509 NA 0.0643 0.1813 1.7193 1.1930 4.9123
4,4^-Sulfonyldiphenol 0.0119 0.0455 0.0536 3.9122 4.6430 3.2521 0.0419 0.0238 0.0027
4,6-Di-tert-butyl-m-cresol 0.1578 0.1877 0.1806 0.8507 0.6942 0.4417 0.4575 0.4305 0.4089
4-Acetamidobutyric acid 0.0850 0.0930 0.0776 0.1117 0.0030 0.0502 3.8512 3.8118 3.8985
4-ACETAMIDOPHENOL 4.0084 3.7923 4.1161 0.0011 0.0055 0.0249 0.0099 0.0172 0.0216
4-AMINOBENZOIC ACID 0.2813 0.3849 0.2642 0.0644 0.3303 1.0356 3.1712 2.9250 3.2291
4-AMINOBUTANOIC ACID 0.0188 0.1089 0.0984 0.0964 0.0450 0.0843 2.9991 4.2984 4.2367
4-Aminohippuric acid; AIF; CE0; MS2Dec 0.0062 0.0097 0.0116 0.0010 0.0016 0.0049 4.0819 4.1762 3.7049
4-Androstene-3,17-dione 0.0316 0.0331 0.0411 0.0004 0.0003 NA 3.6882 3.9913 3.2116
4-Cholesten-3-one 0.3369 0.2468 0.3705 2.1784 2.3911 2.3198 0.1698 0.0708 0.2437
4-(Dimethylamino)phenylthiocyanate 0.7795 0.8401 0.7602 0.2830 0.2345 0.2368 3.3309 2.6662 2.7856
4-GUANIDINOBUTANOATE 0.0014 0.0007 0.0035 0.1770 0.1725 0.1875 4.1911 3.2990 3.9621
4-Hexyloxyaniline 0.0525 0.0287 0.0352 0.0066 0.0492 0.0148 3.8019 3.6093 4.3036
4-Hexylresorcinol 2.3946 2.2879 2.3992 0.0424 0.3084 0.0478 1.4575 1.3930 1.4530
4-Hydroxy-6-methyl-2-pyrone 0.0090 0.0035 0.0098 0.0291 0.0118 0.0688 4.0746 3.9296 3.8309
4-hydroxybenzaldehyde 3.0221 2.1582 3.0442 0.2548 0.1944 0.2765 0.7724 0.9106 0.8041
4-Hydroxybenzoylcholine 0.3952 0.4184 0.3832 1.6324 1.5834 1.5819 0.3497 0.3455 0.3396
4-Hydroxyhippuric acid 0.0039 0.0056 0.0071 0.0005 0.0003 0.0001 4.1961 4.0051 3.7811
4-HYDROXYPHENYL ACETIC ACID 0.0250 0.0197 0.0264 0.0082 0.0012 0.0123 4.3587 3.9504 3.5917
4-Hydroxyquinoline 0.0137 0.0129 0.0116 0.0039 0.0015 0.0028 4.2258 4.0163 3.7096
4-Methoxyaniline 0.0413 0.0345 0.1188 0.0401 0.0618 0.0194 3.7603 4.1613 3.7297
4-Methyl-5-thiazoleethanol 0.0152 NA 0.0282 3.7942 3.2390 2.6599 0.2298 0.3931 0.6038
4-Methylcoumarin 0.0458 0.0648 0.1001 0.0266 0.0238 0.0372 3.9074 4.0890 3.6591
4-Methylpyrimidine 0.1043 0.2199 0.2716 0.0472 0.0238 0.0038 3.5538 3.9766 3.6160
4-Nonylphenol 0.0140 0.1216 0.0064 0.9002 1.2510 0.8041 0.2992 0.2832 0.2938
4-OHE2-1-N7Gua 0.0671 0.0192 0.3497 0.0240 NA 0.1677 2.3092 4.6999 3.0902
4-Pyridoxic acid 0.0888 0.0461 0.0826 0.1489 0.0839 0.0732 4.1827 3.8629 3.4275
4-Quinolinecarboxylic acid 0.0216 0.0148 0.0016 4.0222 3.7126 3.7038 0.1258 0.1402 0.2182
(4R)-3-methylidene-4-[(E)-3-methyl-4-(4-methyl-5-oxooxolan-2-yl)but-2-enyl]oxolan-2-one 0.1464 0.1424 0.1465 0.0001 0.0001 0.0006 4.0906 3.7232 3.7499
(4R)-4-((1R,3S,5S,7R,9S,10S,13R,14S,17R)-1,3,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 1.1691 0.2791 0.5328 0.1258 0.0835 0.1459 1.9641 2.5994 2.7241
(4R)-4-((3R,5R,6S,7R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 0.0262 0.1327 0.0888 NA 0.0234 0.0112 3.8781 3.5352 3.2578
(4R)-4-((3R,5R,6S,7R,9S,10R,12S,13R,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 0.6452 0.0528 0.0554 NA NA NA 2.2708 3.0770 1.7707
(4R)-4-((3R,5R,6S,7R,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 0.1018 0.0808 0.0497 0.2559 0.2412 0.1690 3.5412 3.3099 3.7024
(4R)-4-((3R,5R,6S,7S,9S,10R,13R,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 0.0726 NA NA 2.1350 1.7283 3.3986 0.2614 0.6197 NA
(4R)-4-((3R,5S,7S,8R,9S,10S,12R,13R,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid NA 0.0027 0.6651 1.9952 2.3862 2.6762 0.0984 1.9952 0.2634
(4R)-4-((3R,5S,7S,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 0.9691 0.6263 0.9880 1.9400 0.3674 0.8429 0.5286 2.2171 2.1869
(4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 2.6753 0.5934 2.4594 0.0350 0.0359 0.0853 2.1003 1.3368 1.9468
(4R)-4-((5S,7R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 1.4907 2.6796 1.8762 0.9938 1.6997 1.2492 1.5186 0.1115 0.1718
(4S,4aR,8aS)-4-[(3R)-3-hydroxy-3-methylpent-4-enyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one 4.3522 4.2555 3.3659 0.0032 0.0117 0.0067 0.0001 0.0009 0.0007
(4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid 0.0039 0.0054 0.0084 0.0032 0.0008 0.0019 4.4039 3.9646 3.6047
5,6-Benzoflavone 0.0651 0.0172 0.0163 3.3767 3.6579 3.4364 0.2636 1.0294 0.1194
5-AMINOLEVULINIC ACID 0.0336 0.4867 0.6821 0.1539 0.2357 0.0812 4.0684 3.4082 2.7328
5-Aminovaleric acid betaine 1.0845 1.0404 1.0282 0.1717 0.1292 0.1237 2.8093 2.7994 2.7973
5?-CHOLANIC ACID-3?_ 6?_7?-TRIOL 0.1852 0.2482 0.1630 0.0593 0.0259 0.0259 2.8787 7.2096 1.0040
5?-CHOLANIC ACID-3?-OL-6_7-DIONE 0.1836 0.0208 0.0699 NA NA 0.1431 3.1840 0.4261 5.8370
5-Cholesten-3-beta-7-alpha-diol 0.0489 0.0457 0.0393 3.8172 4.2548 3.7818 0.0046 0.0045 0.0031
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one 3.1169 2.6087 2.0259 0.3259 0.3911 0.1802 1.3649 0.9877 0.9952
5-hydroxyculmorin 0.3660 0.3278 0.3919 0.0242 0.0070 0.0064 3.7532 3.6610 3.3082
5-HYDROXYINDOLE 0.9299 0.9514 0.8285 0.0036 0.0077 0.0072 3.3183 2.8840 3.0658
5-Hydroxyindole-3-acetic acid 0.0295 0.0156 0.0219 0.1871 0.0447 0.1920 3.8947 3.8048 3.8081
5-Hydroxyindoleacetic acid 0.0187 0.0145 0.0056 0.1872 0.2357 0.1929 3.8345 3.7983 3.7095
5-methoxyindole-3-carbaldehyde 2.9604 3.0002 3.1807 0.9886 1.0618 0.3693 0.1865 0.0607 0.1757
5-Methylcytosine 0.0502 0.2089 0.1465 0.1628 0.0162 0.0697 4.0539 4.1929 2.8352
5-OHMe-Ur 0.0457 0.0314 0.0144 0.0519 0.0671 0.0063 3.9934 3.7966 3.9908
5-OXO-D-PROLINE 0.0555 0.0540 0.0523 0.0015 0.0017 0.0011 4.0849 3.9586 3.7901
5-S-Methylthioadenosine; LC-tDDA; CE30 0.0431 NA 0.0328 3.4910 3.8422 0.7731 0.9777 0.9222 0.8840
5-VALEROLACTONE 0.3532 0.2280 2.1255 0.9825 0.3339 0.0771 NA 1.4191 0.1798
6-Acetyl-1,1,2,4,4,7-hexamethyltetralin 0.2674 0.1018 0.1893 3.0281 3.3831 2.6329 0.0024 NA 0.7254
6-beta-Hydroxycortisol 0.0376 0.0404 0.0290 0.0037 0.0015 0.0053 4.0660 4.4214 3.3940
[6]-Gingerol 1.7725 1.9000 1.8935 0.3409 0.5524 0.2863 1.6072 1.6912 1.5341
6-methoxyquinoline 0.0943 0.0863 0.1352 1.7036 1.7050 1.5343 2.3448 2.2525 2.1183
6-Methylflavonol 0.0864 0.3839 0.0864 NA NA 0.0096 1.2284 1.9386 5.6142
6-Quinolinol 0.0315 0.0261 0.0323 0.1903 0.0505 0.1719 3.9727 3.8089 3.7092
(6R)-2-(hydroxymethyl)-6-((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptyl hydrogen sulfate 0.0946 0.1825 0.2210 NA 0.0143 NA 3.2208 2.8854 3.3385
7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one 0.1199 0.1962 0.0763 1.8642 NA 1.5699 0.9921 2.0932 3.6957
7,8-dimethylalloxazine (lumichrome) 0.0141 0.0134 0.0108 3.9684 4.2836 3.6109 0.0404 0.0095 0.0350
7-Diethylamino-4-methylcoumarin 0.8882 0.4474 1.2500 NA NA NA 1.9408 4.0395 0.0526
7-Hydroxymitragynine 0.0009 0.0133 0.1965 0.0532 0.0133 0.0285 4.1984 4.1481 3.3147
7-Methylguanine; LC-tDDA; CE20 0.0152 0.0049 0.0133 0.0111 0.0093 0.0139 4.3897 3.9170 3.6243
7-Oxocholesterol 3.7381 3.3398 3.5768 0.4510 0.3258 0.4143 0.0028 0.0003 0.0065
8-[3-oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid 0.0351 0.2232 0.3003 0.0047 0.0374 NA 4.5236 2.6352 3.0687
8-Hydroxyquinoline 1.1824 1.0551 0.8004 0.6215 0.7473 0.1592 3.5078 1.1339 2.4027
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one 0.1551 0.1192 0.1102 NA 0.0034 NA 3.1745 3.7765 2.6530
9(10)-EpOME-[d4] 0.9543 0.4887 1.6438 1.6643 1.8881 2.0587 0.5129 0.1536 0.3967
9-HODE 1.3309 1.2401 1.0131 0.5783 0.0311 0.3202 1.7133 1.4409 3.5078
9-HOTrE 0.0850 0.5815 0.5276 NA NA 0.0363 2.6866 3.4473 2.3300
Acacetin 2.9122 2.9599 2.9762 NA NA NA 0.0248 0.0631 0.0348
Acenapthylene 3.8233 3.6745 3.1271 0.0307 0.0086 0.0437 0.1654 0.6168 0.0517
Acetaminophen 2.1670 2.0786 2.0572 0.0115 0.1222 0.1131 3.9501 0.7576 0.7240
Acetaminophen glucuronide 3.1887 3.5970 3.5280 0.0853 NA 0.0333 0.0612 0.0436 0.4528
Acetylcarnitine 0.4848 0.5201 0.4112 2.8967 3.1951 3.1699 0.4579 0.4301 0.4189
Acetyl tributyl citrate 0.0019 0.0021 0.0025 3.1578 3.2863 3.0075 0.0005 0.0003 0.0006
Adenine 0.0843 0.1049 0.1163 0.2765 0.2757 0.2404 3.8100 3.7612 3.3148
Adenosine 0.0014 0.0001 0.0012 2.4386 2.5812 2.0984 1.5950 1.6595 1.5641
Adenosine 5^-monophosphate NA 0.0434 0.0332 1.2743 3.5348 2.7318 0.9936 0.5884 1.0047
Adenosine_Diphosphate 0.0065 0.0080 0.0017 3.6768 4.9537 2.7564 0.0141 0.3171 0.1566
Adenosine monophosphate (AMP) 0.0041 0.0062 0.0064 1.6497 8.9133 1.2904 0.0027 0.0663 0.0032
Adipoyl-carnitine; LC-tDDA; CE10 3.2120 3.0163 3.1917 0.0205 0.0218 0.0095 0.8083 0.9006 0.8158
Adipoyl-carnitine; LC-tDDA; CE20 0.0144 0.0132 0.0126 0.0007 0.0011 0.0006 3.8625 4.3651 3.7298
Adipoyl-carnitine; LC-tDDA; CE40 0.0335 0.0318 0.0259 0.0011 NA 0.0007 3.4953 3.7540 3.6575
Albuterol 0.0010 0.0017 0.0002 0.0013 0.0086 0.0003 4.0956 3.9998 3.8875
Alliin; LC-tDDA; CE20 0.0127 0.0067 0.0079 NA 0.0038 0.0007 3.5025 3.8008 3.6610
ALPHA-D-GLUCOSE 1-PHOSPHATE 0.4345 0.0258 0.3065 2.0025 1.9840 2.0357 2.0911 1.9889 0.5477
alpha-Glutamyl-Tyrosine 0.6300 0.1207 0.5683 2.5548 0.8600 2.6070 1.4403 1.6315 1.5822
alpha-Hederin NA 0.0002 NA 2.9333 4.3229 2.7156 0.0009 0.0062 0.0081
alpha-Linolenoyl Ethanolamide 0.0384 NA 0.4085 3.7868 4.5893 0.6728 0.3556 0.1970 0.0529
alpha-TOCHOPHERYL ACETATE 0.0299 0.0213 0.0860 1.1461 0.9882 0.8744 0.1477 0.0697 0.0173
AM580 3.2295 0.2951 4.3607 0.0656 0.0164 0.3443 0.5246 0.0164 1.2295
Anabasamine 0.0146 0.0105 0.0077 0.0117 0.0037 0.0148 4.0106 4.0882 3.8366
ANDROSTERONE 0.0332 0.0772 0.0442 0.0007 0.0010 NA 3.4265 3.7101 3.7050
Aniline 1.4745 1.2815 1.4014 0.1036 0.1154 0.0414 2.4092 2.5944 2.4280
Aniline; AIF; CE30; CorrDec 0.4600 1.6266 1.7296 0.2546 0.5606 0.2972 2.9598 0.8277 3.0784
ANTHRANILATE 0.0111 0.0122 0.0136 0.0014 0.0010 0.0008 4.1465 3.9779 3.8344
Arachidonoyl-carnitine; LC-tDDA; CE30 3.8288 2.7257 3.4407 0.6896 0.2791 0.8240 0.0104 0.0179 0.0134
Arachidonoyl Ethanolamide 0.0040 NA NA 2.6249 3.4093 2.6687 NA 0.0239 0.0259
Aspartate 0.0525 0.0700 0.0754 4.0015 3.4588 3.6414 0.0910 0.2072 0.2095
ASP-PHE 0.0194 0.0193 0.0235 0.0060 0.0062 0.0033 3.9853 4.1079 3.8286
Atenolol 3.7614 4.0447 4.0699 0.0002 0.0260 0.0132 0.0434 0.0316 0.0004
Atenolol acid 3.3020 3.2302 3.2804 0.0191 0.0368 0.0046 0.6761 0.6390 0.7691
Atractylenolide III 1.7295 1.6113 1.5350 0.0024 0.1180 0.0236 2.3641 2.3105 2.2804
Atrazine-desethyl 0.2569 0.2013 0.1806 3.0096 4.0927 3.1247 0.1110 0.3635 0.6229
Azacyclotridecan-2-one 0.3890 0.4574 0.5370 2.4456 2.8135 2.8586 0.2864 0.2421 0.4479
Azelaic acid 0.0037 0.3308 NA 0.2887 0.1673 0.1318 2.6089 2.9406 4.2114
Baicalin 0.0010 0.0021 0.0020 0.0015 0.0000 0.0011 4.2870 4.0458 3.6579
BENZALDEHYDE 1.8023 1.7900 1.8268 0.2970 0.0176 0.2302 2.1008 2.0369 1.8964
Benzoic acid 1.2030 0.3199 0.1512 1.0384 1.1490 1.0732 0.1900 0.2010 0.2236
Benzoylecgonine 0.1720 0.1336 0.1933 NA 0.8229 0.7973 3.7249 0.7248 4.0362
Benzyl-butyl-phthalate 0.0694 0.1933 0.2150 2.1595 1.6501 0.6963 0.0407 0.0450 0.0427
beta-Alanine 0.0662 0.0075 0.0035 4.0258 3.5831 3.7367 0.1841 0.1561 0.2221
BETAINE 0.9064 0.7913 0.5232 2.2978 1.7840 2.2897 0.8211 0.1358 0.7315
Betaine; CE30 0.3628 0.8041 1.0769 1.5504 1.1434 2.4699 0.4323 0.3233 1.0316
Bilirubin 2.8428 3.3668 2.0023 0.5832 0.6588 0.5424 0.0017 NA 0.0006
Biliverdin 3.8052 3.6119 3.5460 0.0167 0.0062 0.0035 0.0010 0.0022 0.0010
Biotin 0.0791 0.1151 0.0866 0.4400 0.7082 0.5716 3.6284 3.3058 3.0336
Bis[2-(2-butoxyethoxy)ethyl] hexandioate 0.5764 0.5928 0.8060 0.0014 0.0044 0.0466 3.7877 3.2108 2.9683
Bis(2-ethylhexyl)phosphate 3.9672 3.2164 3.7349 0.0115 NA 0.0255 0.0008 0.0174 0.0014
Bufalin 0.0226 0.0246 0.0191 NA 0.0002 NA 3.5022 3.3958 3.0354
Buspirone 0.0160 0.0137 0.0217 0.0005 NA 0.0003 3.5930 3.6462 3.7013
BUTANAL 0.4840 2.6153 1.3591 0.4236 0.6247 1.6699 0.5937 0.4356 0.8898
Butyryl-carnitine; AIF; CE10; CorrDec 0.2004 0.1831 0.1921 0.0273 0.0030 0.0275 4.4132 3.7334 3.2197
C16 Lactosyl Ceramide (d18:1/16:0) 3.9280 4.0818 3.7228 0.0601 0.0433 0.0854 0.0103 0.0110 0.0076
C17_Sphingosine 0.0481 0.0708 0.0521 7.0032 0.4512 3.6258 0.0214 0.0027 0.0400
CAFFEINE 4.0836 3.9199 3.9302 0.0033 0.0004 0.0033 0.0237 0.0162 0.0187
Caffeoylcholine 0.0032 0.0023 0.0016 0.1069 0.1205 0.0909 4.0194 4.0630 3.5910
CARNITINE 2.2474 2.1957 2.1562 0.9755 0.1117 0.1274 1.3189 1.4638 1.3727
CARVONE 0.0040 0.0242 0.0246 0.0181 0.0034 0.0087 4.1618 3.9485 3.7836
Catechol 0.1052 0.0297 0.0234 0.0049 0.0504 0.0090 4.1110 3.9689 3.6834
Ceramide (d18:1/16:0) 0.0025 0.0552 0.0012 4.1736 4.0310 3.6329 0.0011 0.0003 0.0020
Ceramide (d18:1/18:0) 0.0014 0.0007 0.0018 4.2666 3.8883 3.6431 0.0002 0.0009 0.0009
Ceratodictyol 0.1808 0.1925 1.4814 1.7672 1.6506 NA 0.6999 1.1198 0.5483
Cerebroside NA NA NA 2.1334 1.9579 1.6303 NA NA NA
Cetirizine 2.9891 2.7869 2.8674 NA NA NA 0.0103 0.2285 0.1130
CHOLATE 0.0117 0.0192 0.0151 NA 0.0012 0.0007 3.8957 3.8264 3.2267
Cholest-4,6-Dien-3-One 4.0162 3.6292 3.8772 0.1094 0.0549 0.0893 0.0282 0.0238 0.0361
Cholesterol 3.7878 3.8375 4.2971 0.0476 0.0087 0.0068 0.0013 0.0009 0.0012
Cholic acid 0.0536 0.1211 0.0110 NA NA 0.0166 4.0518 3.0152 2.7278
CHOLINE 2.6740 2.7567 2.5863 1.2414 1.1838 1.1110 0.1165 0.1781 0.1283
Chrysoeriol 0.1404 0.1330 0.6750 NA 0.3794 NA 2.7470 5.7453 0.0148
C.I. Basic Red 9 1.7729 1.8791 1.8367 0.0017 NA 0.0009 2.2392 1.5736 1.6815
CINNAMIC ACID 0.2375 0.3631 0.3074 0.3702 0.2157 0.0770 2.9040 4.1527 3.0897
Citalopram 1.8794 1.6276 1.3589 0.0032 0.0088 0.0061 2.0105 2.2051 1.8923
Citrinin 0.2634 0.2490 0.0335 0.1389 0.0814 0.2155 0.7039 7.0008 3.1868
Coniferaldehyde 0.1027 0.0437 0.0244 0.1231 0.0740 0.0477 4.1476 3.5510 3.8335
Corticosterone 0.0774 0.0645 0.0676 NA NA NA 2.8990 3.2588 2.6321
Cortisone 0.5080 0.5051 0.5234 0.0009 0.0026 0.0014 3.5881 3.6164 3.2521
(+)-Costunolide 0.0723 0.0678 0.0678 0.0181 0.0058 NA 3.5220 1.2532 5.9058
Cotinine 3.6688 3.5460 4.4357 0.0216 0.0068 0.0134 0.0783 0.1124 0.0800
Coumaric acid (isomer of 189, 194) 0.0348 0.0239 0.0253 0.0086 0.0011 0.0066 3.9423 4.0161 3.9346
COUMARIN 0.4410 0.3974 0.4724 2.5303 2.6626 2.5263 0.9821 0.9712 0.9850
CREATINE 0.7971 0.7389 0.6903 1.1498 1.3768 1.6881 0.3944 2.1101 2.2186
CREATININE 0.0797 0.1779 0.2364 0.0022 0.0001 0.0016 3.7989 3.9347 3.7523
Crystal violet 1.9431 1.2031 1.1172 0.0382 0.0286 0.1074 1.9741 2.3083 2.1245
Cucurbitacin I NA NA NA 0.2479 NA NA 3.5053 1.8972 0.3337
Cyclo(Leu-Pro) 1.0704 1.0306 1.1059 0.0300 0.0408 0.0309 3.4111 2.6540 2.6169
Cysteine 0.0090 0.0141 0.0137 0.0041 0.0171 0.0259 4.0890 4.2168 3.6034
Cysteinylglycine 0.0117 0.0417 0.0003 3.5714 3.4768 3.4128 0.1097 0.0477 1.0498
CYTOSINE 0.0355 0.0125 0.0147 0.1061 0.0204 0.0117 3.7071 3.5794 4.4516
Daidzein 0.0037 0.0107 0.0021 0.0006 NA NA 3.2299 3.0428 2.7092
Daidzin 0.0000 0.0002 0.0008 5.8769 0.5221 5.5745 0.0019 0.0130 0.0105
D-beta-Homophenylalanine 0.0471 0.0427 0.1496 3.4989 4.0033 3.3278 0.0784 0.5220 0.2911
Decaethylene glycol 0.2523 0.2270 0.2020 0.0364 0.0349 0.0348 3.8032 3.8291 3.5782
DECANOYLCARNITINE 0.0074 0.0068 0.0082 NA NA NA 3.0810 3.1445 2.7519
Decanoyl-L-carnitine D3 0.1580 0.1658 0.1428 2.2272 2.1720 1.9736 4.0456 0.5757 0.5327
DEET 0.2732 0.0517 0.0465 0.1422 0.2092 0.3294 0.5064 8.3170 1.8942
Deethylatrazine 1.6394 1.6778 1.6192 0.0525 0.0478 0.0826 2.2994 2.4283 2.1476
Dehydrocorydaline 0.3888 0.1720 0.5757 NA NA NA 0.8598 2.4374 3.5402
Dehydrophytosphingosine (not validated, isomer of 1679) 0.8163 0.0714 1.3673 2.8776 2.3061 0.9796 0.9184 0.0102 NA
Dehydrosalsolidine 0.0478 0.2609 0.2087 0.0435 0.8087 2.5391 4.1565 1.9696 0.6000
delta4-Dafachronic acid 0.8702 1.1063 0.7521 3.4286 2.9976 2.2523 0.0645 0.0014 0.0384
delta-Aminolevulinic acid 0.0066 0.0086 0.0079 0.0015 0.0025 0.0044 4.1569 4.1232 3.6770
DEOXYCARNITINE 0.6552 0.5864 0.5749 2.9586 2.4241 2.4765 0.9886 0.6581 0.6369
DEOXYCHOLATE 1.9860 0.6861 0.5924 2.9599 2.6685 2.7332 0.0642 0.1773 0.0815
deoxycholic acid 0.8678 0.6477 0.6741 0.0460 NA 0.0045 3.1044 2.9798 2.6679
Deoxykhivorin 0.8569 4.8072 2.6821 0.2913 0.1799 0.2742 NA NA 0.3856
DEP_178.1226_15.3 0.9478 0.9504 1.0730 0.4708 0.7604 1.0385 1.4519 1.7057 1.5995
DErySphingosine 0.0115 0.0147 0.0204 4.2425 4.5490 3.1506 0.0041 0.0033 0.0012
DG(20:4(5Z,8Z,11Z,14Z)/0:0/20:4(5Z,8Z,11Z,14Z)) (d5) 0.0047 0.0081 0.0050 4.1527 4.0853 3.7352 0.0001 0.0002 0.0001
DG(20:5/0:0/20:5) (d5) 0.1173 0.0105 0.2214 1.9933 3.8234 1.8883 0.0053 0.0039 0.0289
dG-C8-4-CA 0.0101 0.0024 0.0083 0.0075 NA 0.0011 4.6770 3.0861 3.2050
D-(+)-Glucosamine 0.0299 0.0507 0.0966 0.3533 0.3840 0.4531 3.4665 3.7407 3.2723
Diaveridine 0.7171 0.8441 0.6695 0.2349 0.0110 0.1302 3.2412 3.4099 2.7400
Diazepam 3.0104 3.3831 3.5075 NA 0.0027 NA 0.0341 0.0233 0.0265
Dibucaine 0.0085 0.0043 0.0046 NA 0.0009 0.0002 3.6449 3.8518 3.4750
dibutyladipate 0.0742 0.0563 0.0627 1.4421 1.3556 1.5921 0.0104 0.0166 0.0113
Dibutylphthalate 1.2368 0.9375 0.8990 1.1495 1.1648 1.3037 0.7731 0.8004 0.9500
Dicyclohexylurea 0.0018 0.0083 0.0026 0.0214 0.0461 0.0209 0.0714 0.0329 0.0097
Diethyl-phthalate 1.2392 1.3431 1.4618 0.0160 0.0236 0.0197 2.5652 2.6008 2.6619
Diethyltoluamide 3.5952 2.7133 3.0064 0.2385 0.2121 0.2025 0.1270 0.1272 0.2635
Dihydrobiopterin 0.0009 0.0118 0.0070 0.3489 0.4324 0.3033 4.3903 3.2379 3.2519
Diisobutyl phthalate 2.0194 1.5917 1.5498 0.1924 0.0218 0.0347 1.3988 1.7189 2.4551
Dimethyl sulfoxide 0.1209 0.3283 0.2300 2.4870 1.3270 1.3243 0.1151 0.7541 1.3310
Dimethyl??sulfoxide 0.0891 0.2039 0.2628 2.9379 2.8202 2.6405 0.6701 0.4541 0.8264
dimethyl(tetradecyl)amine 1.7772 1.0361 0.5842 0.1308 0.0276 0.0799 1.1015 1.8513 1.4546
Di-n-butyl phthalate 2.6310 2.6417 1.7216 0.3241 0.4138 0.2721 0.9423 0.5204 0.8493
dioctylamine 1.5615 1.5393 1.4201 0.0004 NA NA 1.5061 1.4353 1.5354
Dioctyl Phthalate 1.8866 2.6883 3.0853 0.0360 0.0505 0.0801 1.4708 0.3635 2.0771
Diosgenin 3.6977 3.4182 3.7613 0.4329 0.2448 0.2662 0.0647 0.0489 0.0549
Disulfiram NA 0.0290 0.0147 0.5922 0.7343 0.6679 NA 0.0307 0.0010
Divarinol 0.0100 0.0062 0.0077 0.0005 0.0000 0.0011 3.9796 4.2694 3.7217
DL-Coniine 0.0706 0.0169 0.0376 3.6952 4.5329 3.2728 0.0955 0.0762 0.0992
Docosahexaenoic acid 0.2811 0.1127 0.1333 4.3164 4.2941 2.8025 0.0040 0.0096 0.0057
Dodecanedioic acid 0.9984 1.1257 1.2984 0.0338 0.0449 0.0343 2.9436 3.1196 2.3749
DodeDecanoyl-L-carnitine D3 0.5483 0.4388 0.3529 0.0094 0.1371 3.1481 2.5994 2.4119 2.0884
Dodemorph 2.0086 1.3647 1.2717 1.4581 1.9777 2.7614 0.0249 0.0859 0.3566
Dothiepin 0.0012 0.0047 0.0014 0.0005 0.0025 0.0020 3.9198 4.3575 3.7099
D-ribo-Phytosphingosine 0.0588 0.0452 0.5856 0.4217 4.2834 4.2223 0.3211 0.0215 0.0079
Dropropizine 0.4036 0.1177 0.5130 0.4373 1.6146 1.4716 4.8437 1.5221 0.5214
D-sphingosine 2.7968 3.9316 3.9982 0.5601 0.0907 0.0549 0.1278 0.1055 0.1091
(E,6S)-7-hydroxy-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid 0.6506 1.5308 0.8122 0.0085 1.1056 0.3572 0.5060 3.1595 3.4486
Ecgonine 3.6993 3.7731 3.1409 0.0334 0.0137 0.0663 0.2826 0.0597 0.7747
Ecgonine-methyl-ester (EME) 0.0089 0.0097 0.0120 0.0004 NA 0.0008 3.6471 3.6617 3.6561
ELAIDIC ACID 3.8872 4.0711 3.9724 0.0096 0.0088 0.0088 0.0087 0.0118 0.0115
Enterolactone 0.1851 0.2341 0.2831 NA NA NA 0.0327 8.0853 0.0871
Epigallocatechin 0.0007 0.0025 0.0014 4.2160 3.3883 3.4162 0.1380 0.1661 0.2349
Equol 0.0011 0.0017 0.0022 0.0031 0.0051 0.0033 3.9561 4.0735 3.9529
Ergothioneine; LC-tDDA; CE30 0.3665 0.3537 0.9973 0.6649 0.4645 NA 2.2503 1.1635 3.6993
Erucamide 0.0230 0.0316 0.0151 1.6665 1.8252 1.7832 0.0010 0.0025 0.0037
Estriol 0.0274 0.0602 0.0744 NA 0.0062 0.0001 3.7535 3.8590 3.2185
Estrone 0.2054 0.2992 0.1166 0.0228 0.6643 0.6034 5.8593 2.9765 1.1891
Ethoxyquin 4.2598 4.1649 3.2720 0.0509 0.0336 0.0422 0.0441 0.0304 0.0095
Ethylparaben 0.0039 0.0168 0.0278 0.0077 0.0539 0.0027 3.9472 4.0306 3.9023
Ethylrhoeagenine 0.1834 0.0310 0.1102 0.0013 NA 0.0013 0.0501 0.1412 0.0739
Etilefrine 0.0845 0.9672 0.5039 NA 0.0237 NA 0.0101 2.7393 5.3399
Exemestane NA 0.0761 0.0381 0.0222 0.3998 0.2697 4.1436 1.7958 4.2007
FA 18:2+O 1.7851 3.6026 0.6962 0.0546 0.6335 0.1012 0.9877 0.9654 1.2063
FA 18:3+1O 1.2299 0.6168 0.1371 1.6826 1.7024 1.4860 0.4346 0.7466 1.5275
Fenpropimorph 0.0164 0.3666 0.0005 4.2097 4.6206 2.6702 0.0120 0.0219 0.0025
FERULATE 0.8113 1.1790 0.4467 0.6989 0.2006 0.6776 0.5865 2.1332 2.9689
FERULIC ACID 0.3921 0.6626 0.5650 0.0120 0.1866 0.0171 2.6572 5.7577 1.5375
Feruloylcholine 3.5581 3.4449 3.6501 0.1036 0.0370 0.1770 0.2910 0.3012 0.2675
Flavin??adenine??dinucleotide NA 0.0002 NA 1.0367 6.8510 1.0952 0.0014 0.0075 0.0079
Flavone base + 3O, 2MeO, O-guaiacylglycerol 0.1871 0.2134 0.3978 NA NA NA 0.1502 3.7674 2.2552
Flufenacet ESA 0.3000 0.6250 1.4500 0.0250 NA 0.0750 2.3000 3.6750 2.0500
Flumequine 0.1760 0.0615 0.1006 0.2934 0.2990 NA 2.6435 2.2034 5.1724
Folic acid 0.0181 0.2609 NA 0.0181 0.2138 0.0036 4.3261 4.6449 1.4094
Formononetin 0.2116 0.2411 0.2773 0.0625 0.0151 0.0079 4.3397 2.3610 4.4809
Gabapentin 3.8024 4.0057 3.9983 0.0017 0.0010 0.0032 0.0650 0.0193 0.0858
Galaxolidone 0.0204 0.0654 0.0502 0.0052 0.0417 0.0156 4.2746 4.2690 3.2418
GAMMA-CAPROLACTONE 0.0329 0.0680 0.0403 0.0142 0.0084 0.0202 3.7152 4.0663 4.0280
gamma-Dodecalactone 0.7855 0.6223 0.2401 3.2123 2.4553 2.5505 0.4319 0.2430 0.2694
gamma-Glutamylleucine 0.0660 0.0172 0.0123 0.6245 0.6764 0.5518 3.3704 3.4262 3.2541
gamma-Glutamyltyrosine 0.1666 0.1337 0.1581 3.2980 3.6914 3.4579 0.3151 0.3457 0.4300
gamma-Undecalactone 0.8496 1.0158 1.4867 1.1912 2.1978 1.5698 0.8957 0.1431 0.5864
Genistein 0.0121 0.0145 0.0130 0.0003 NA NA 2.3951 3.8946 3.6575
??-Gentiobiose NA 0.1789 NA NA 0.5980 0.2192 2.5972 0.2718 4.7859
Gentisyl alcohol 0.0074 0.0018 0.0078 0.0039 0.0114 0.0015 4.1096 4.0113 3.8391
Glutamate 0.1484 0.1235 0.4579 3.4950 3.3319 3.3926 0.3092 0.3326 0.2964
Glutamic acid 0.1294 1.5258 0.1355 0.1794 0.3021 0.2300 0.0179 0.0239 0.0197
Glutamic acid gamma methyl ester 0.0175 0.0244 0.0018 3.4096 3.7039 3.4048 0.4294 0.4372 0.5460
Glutamine 0.3058 0.2824 0.4065 3.0453 2.6145 2.7833 0.7300 1.0517 0.6057
Glutaryl-carnitine; AIF; CE10; MS2Dec 0.0015 0.0184 0.0183 0.0124 0.0073 NA 3.8937 3.8218 3.2212
Glutaryl-carnitine; AIF; CE30; CorrDec 0.0464 0.0591 0.0641 0.0214 0.0195 0.0041 3.9701 3.9485 3.8657
Glutathione oxidized NA NA 0.1218 0.4431 0.4039 1.4964 NA 0.2105 0.1947
Glutathione (reduced) 0.0022 0.0019 0.0000 3.8036 3.8213 4.1212 0.0066 0.0187 0.0138
GLYCEROL-MYRISTATE NA NA NA 0.1721 NA NA 1.0710 1.5492 0.6503
Glyceryl trioleate NA 0.0006 NA 2.0312 2.6356 2.9051 0.0015 0.0005 0.0006
GLYCINE 0.4080 0.2820 0.2348 0.0728 0.9501 0.2944 2.9855 3.5971 3.0387
Glycitein 0.0101 0.0062 0.0009 NA NA 0.0018 3.5321 3.6338 2.8100
GLYCOCHENODEOXYCHOLATE 1.2613 1.1488 1.2068 0.0007 0.0009 0.0005 2.5934 3.0053 2.7817
GLYCOCHENODEOXYCHOLIC ACID 0.1434 0.1296 0.1312 NA NA 0.0000 3.0932 3.4258 3.0766
Glycochenodeoxycholic acid; LC-tDDA; CE20 3.9728 3.9394 3.7526 0.0419 0.0006 0.0005 0.1095 0.0971 0.0844
Glycochenodeoxycholic acid; LC-tDDA; CE40 3.0982 2.9958 3.1015 0.0001 0.0003 0.0002 0.9949 1.0444 0.7627
Glycocholic Acid 0.1411 0.1489 0.1532 NA 0.0056 0.0015 3.3567 3.0890 3.1036
Glycocyamine 0.0066 0.0130 0.0464 0.0426 0.0365 0.0525 4.2726 3.6000 3.9116
Glycodeoxycholic acid 5.7242 2.0946 1.7813 0.7900 0.6917 0.5544 0.1103 0.1203 0.0890
Glycohyocholic acid 0.8715 0.8475 0.8540 NA NA NA 1.8537 2.2797 2.2898
Glycolithocholic acid 3.9779 4.3562 3.1087 0.0593 0.0979 0.1808 0.0158 0.0105 0.0063
glycoursodeoxycholic acid 3.7288 3.6407 3.2335 0.0004 0.0003 0.0004 0.1533 0.1293 0.1126
Glycylleucine 0.1508 0.3101 0.1964 2.7506 3.3976 2.7937 0.8459 0.6762 0.7676
Guanine 0.0645 0.6043 0.5946 0.1528 0.1650 0.2182 2.9552 3.6097 2.7450
Guanosine NA 0.0094 0.0062 2.8872 2.7067 2.9389 0.4788 1.0488 0.8478
h_128_methyl_1_testosterone 3.7677 3.8253 4.2220 0.0301 0.0287 0.0134 0.0139 0.0088 0.0071
h_315_oxymetholone_m2 0.2067 0.1569 0.6461 4.2030 3.2413 3.0937 0.0978 0.0794 0.0332
h_52_drostanolone-m 0.6669 0.3866 0.4928 2.8544 3.4021 3.1860 0.1631 0.0220 0.0605
h_60_epimethendiol 4.0149 3.7946 4.0957 0.0264 0.0368 0.0244 0.0012 0.0004 0.0010
Heliotrine N-oxide 0.0164 0.0164 0.0172 0.0016 0.0002 0.0015 3.8677 4.1813 3.8973
Heneicosanoic acid NA 1.4522 NA 4.6815 0.1529 0.0191 0.2675 0.3248 NA
Heptadecanoyl Ethanolamide 0.9547 0.7503 0.1501 2.3777 2.8538 2.7762 0.1242 0.1449 0.7607
Hetisine 0.3306 0.1417 0.0252 NA NA 0.0283 2.0120 5.3369 1.9490
Hexaethylene glycol 1.7267 1.5850 1.6723 0.5586 0.6330 0.5055 1.8101 1.7568 1.6867
Hexanoyl-carnitine; AIF; CE30; CorrDec 0.0420 0.0394 0.0270 3.4828 3.4754 3.1208 0.2300 0.2436 1.3318
HEXANOYLGLYCINE 0.0562 0.1644 0.0630 0.0150 0.0897 0.0034 4.0806 3.8654 3.5590
Hexanoyl-L-Carnitine 1.0084 0.9740 0.9765 0.0089 0.1455 0.0146 2.9972 2.9669 2.9049
Hexylamine 0.1621 0.0940 0.1257 0.7034 1.3959 0.7067 0.0679 0.2473 0.1607
HIPPURATE 0.0284 0.0276 0.0277 0.0059 0.0061 0.0057 4.1097 3.9442 3.8445
Hippuric acid 0.1911 0.1840 0.2110 0.1067 0.0320 0.0301 3.5869 3.6164 3.9664
Histidine 0.8130 0.2786 0.7538 0.2450 0.0573 0.1837 2.7661 4.9020 1.7150
HYDROXYPHENYLLACTIC ACID 0.0998 0.0341 0.1695 0.0333 0.2368 0.2471 3.4441 3.3570 4.3255
Hydroxyzine 2.3459 2.2059 2.3141 NA NA NA 0.2450 0.1570 0.7195
hyocholic acid 0.0784 0.0202 0.0462 NA 0.0008 NA 2.6607 4.2524 2.9277
hypericin 2.2254 3.4834 2.4528 0.2564 0.1314 0.1554 1.1368 1.0875 1.0680
Hypoxanthine 0.1054 0.1563 0.0617 0.0334 0.1733 0.0142 4.2177 3.8104 3.3714
Ibuprofen 0.3659 0.1109 0.1016 0.2384 0.0628 0.2365 6.7761 2.0216 1.6132
Imidocarb 1.0389 0.8747 0.8800 0.1835 0.1669 0.1240 2.8919 3.1632 2.6732
INDOLE 0.2077 0.2826 0.2303 3.0462 2.8663 2.4405 1.3261 0.7206 0.8698
Indole-3-acetyl-L-alanine 0.0183 0.0116 0.0137 0.0022 0.0006 NA 3.9082 3.6413 3.4019
Indole-3-carbinol 0.3912 0.4595 0.3716 1.0975 1.4025 0.2944 2.2392 2.5783 2.5313
INDOLE-3-ETHANOL 0.5178 0.2597 0.4129 0.0400 0.3580 0.3197 3.5249 3.0021 3.2252
INDOLEACETALDEHYDE 1.8773 1.7643 1.7707 0.0358 0.1030 0.0384 2.1999 2.0884 2.0567
INDOLEACETIC ACID 0.9025 0.9040 0.8772 0.0279 0.0539 0.0286 3.0158 3.0722 3.1135
INDOLELACTIC ACID 1.2752 1.1913 1.3006 0.0752 0.0865 0.0640 2.8237 2.7109 2.4442
INDOLEPROPIONIC ACID 3.4288 3.3033 2.8932 0.0046 0.0087 0.0058 0.6046 1.1244 0.5930
Indoline 0.1327 0.2076 0.1565 0.4422 0.4715 0.3639 3.8215 3.2955 3.0874
Inosine 0.0019 0.0102 0.0139 3.2956 3.4275 2.4651 0.7175 1.1469 0.8983
Intermedine N-oxide 0.0007 0.0017 0.0016 0.0001 0.0021 0.0004 3.7837 4.3143 3.8952
Isobutyryl-carnitine; LC-tDDA; CE10 0.0291 0.0280 0.0227 2.9266 3.2633 2.5221 1.1415 0.9571 1.1063
isochromophilone VI 0.1027 0.0051 0.0513 0.0873 0.1284 0.4159 1.7407 4.4724 4.8883
Isoleucine 1.6382 1.7767 1.8117 0.7942 0.0276 0.7733 0.4469 2.2430 2.4850
Isophorone 0.2179 0.6065 1.0389 0.1268 0.3252 0.0415 2.7812 2.2577 3.0487
Isorhynchophylline 0.1430 0.2305 0.2324 2.6583 3.2317 2.2546 0.0381 0.1252 0.0345
ISOVALERYLGLYCINE 0.0070 0.0031 0.0157 0.0124 0.0423 0.0319 4.0854 3.7908 3.9953
IS_PHENYLALANINE-2,3,4,5,6-D5 2.1768 2.1293 2.0989 0.1737 0.0081 0.1202 1.7525 1.7756 1.7642
IS_TRYPTOPHAN-2,4,5,6,7-D5 0.5062 0.3863 0.5050 3.6313 0.5858 3.4373 1.0796 0.9909 0.8731
Ketamine 2.6885 2.5464 2.5127 0.0001 0.0076 0.0021 1.5780 1.0635 1.5956
Kynurenic acid 0.0095 0.0107 0.0104 0.0009 0.0002 0.0008 4.1021 4.0547 3.8106
Kynurenine 0.7845 0.7374 0.8310 0.0149 0.0021 0.0143 3.1946 3.3293 3.0885
LACTULOSE NA NA NA 0.0387 0.3289 0.1006 2.2790 5.4577 0.6036
L-Arginine 2.4805 0.8809 1.6110 2.9203 2.5270 0.6206 0.3760 0.4207 0.0552
Lauramidopropyl betaine 1.0159 1.0213 0.9690 1.2018 1.4876 1.1695 0.4852 0.9747 0.8470
Lauric isopropanolamide 0.5237 1.2198 0.5976 0.0443 NA NA 0.3201 1.0885 0.3136
Laurocapram 0.6835 0.5000 0.4003 2.3638 2.1995 1.9169 0.0825 0.1269 0.5952
LAUROYLCARNITINE 0.0571 0.0593 0.0620 4.1471 3.7236 3.8980 0.0188 0.0160 0.0147
Lauryl diethanolamide 0.0624 0.0650 0.1157 1.6719 1.4827 0.9960 0.0157 0.0138 0.0142
Lauryldiethanolamine 2.6303 2.5781 2.5847 0.6242 0.5959 0.8125 0.6368 0.6403 0.4898
Lauryldimethylamine Oxide 2.4261 2.6227 2.3447 NA 0.0019 0.0291 0.6420 0.6387 0.5899
L-beta-Homoisoleucine 0.0061 0.0024 0.0129 3.7777 4.3867 3.6073 0.1604 0.0246 0.0069
L-beta-Homoleucine 1.7431 1.7084 1.7809 0.0063 0.0294 0.0212 1.6688 1.6258 3.3992
Leucine 1.1077 1.1028 1.1626 2.5967 2.5342 2.6027 0.3020 0.2908 0.2913
Leucine_Enkephalin 2.0519 1.9418 1.9358 0.3548 0.3688 0.2816 1.7655 1.5784 1.7201
Leucyl-Alanine; LC-tDDA; CE40 0.0876 0.2448 0.1272 0.9238 0.1356 0.2484 2.4943 5.0870 2.5507
Leucyl-leucine; LC-tDDA; CE30 0.0095 0.0091 0.0472 0.0651 0.0475 0.0329 4.0722 4.0038 3.7050
Leucyl-leucine; LC-tDDA; CE40 1.6073 1.5060 1.5746 0.1070 0.2525 0.0857 2.1053 2.6157 2.0630
L-Glutamic acid 0.0119 0.0347 0.0223 0.1459 0.0566 0.2511 3.8133 4.1497 3.4910
L-Glutamine 0.0077 0.0103 0.0160 0.0119 0.0087 0.0219 4.0534 4.0679 3.7841
L-Histidine 0.1777 0.1682 0.1746 0.0707 0.0759 0.0802 3.6045 3.9008 3.7088
Lidocaine-N-Oxide 0.9898 1.2030 0.8832 1.3249 0.6853 2.1015 0.3350 3.0914 0.4569
Linoleic acid 1.7201 1.3846 1.8905 0.9856 1.4751 0.7478 0.3309 0.2128 0.1678
LINOLENIC ACID 5.0012 3.0056 3.9332 0.0131 0.0029 0.0198 0.0055 0.0024 0.0069
Linoleoyl Ethanolamide 0.1538 0.4257 0.2729 2.8179 3.2249 2.7213 NA NA 0.0047
Linoleyl-carnitine; AIF; CE30; CorrDec 4.1715 3.9865 3.8189 0.0161 0.0023 0.0000 0.0009 0.0005 0.0006
Linoleyl-carnitine; LC-tDDA; CE20 1.4102 1.1899 1.1111 2.8181 2.9637 2.4974 0.0005 0.0013 0.0018
Liquiritigenin 0.0028 0.0033 0.0089 NA NA NA 2.5053 3.6055 2.8706
lithocholic acid NA NA 0.8337 1.6289 2.0526 1.8682 0.3577 0.0193 0.3164
Loliolide 0.3114 0.2559 0.3630 1.4505 1.3764 1.0067 2.1849 2.3971 2.5507
LPC 16:0 0.0573 0.1762 0.2225 3.5617 4.4384 3.5216 0.0000 0.0000 0.0000
LPC 18:1 2.0931 1.4802 1.5455 2.3536 2.4553 2.0549 0.0000 0.0001 0.0001
LPC 18:2 3.7365 3.5510 3.7175 0.2986 0.3603 0.3321 0.0006 0.0004 0.0012
LPC 18:3 4.0921 4.1452 3.7444 0.0126 0.0018 0.0020 0.0002 0.0007 0.0001
LPE 18:1 0.1760 0.0912 0.1014 4.0641 3.8818 3.4252 0.0015 0.0015 0.0021
LPE 18:2 0.5130 0.3602 0.2231 3.7467 3.9151 2.7649 0.0130 0.0241 0.0080
LPE 18:3 3.8945 4.0325 3.8074 0.0641 0.0703 0.0851 0.0030 0.0176 0.0193
L-Phenylalanine 0.1457 0.1253 0.1104 0.2986 0.3455 0.2797 3.0613 4.0491 3.5674
L-Proline 2.8038 3.2305 3.0554 0.1550 0.2731 0.3509 0.5871 0.6313 0.7038
L-Thyroxine 4.3961 3.7544 3.6578 0.0260 0.0301 0.0310 0.0267 0.0354 0.0200
L-Tryptophan 1.3910 1.2877 1.2616 0.0282 0.0021 0.0210 2.7417 2.6857 2.5778
Luteolin-7-O-glucoside 0.1031 0.1103 0.0026 3.8637 4.1834 3.6389 0.0197 0.0073 0.0228
Lycopsamine 0.0010 0.0007 0.0016 0.0007 0.0012 0.0007 3.9042 4.3892 3.7005
Lysine 1.0454 0.4410 0.2758 0.0495 0.1800 0.0760 5.2948 1.2436 3.1610
Lysine; LC-tDDA; CE40 1.0381 0.9493 0.9502 0.5689 0.6166 0.6245 2.1673 2.5571 2.3904
LysoPC(0:0/18:0) 4.2777 3.9844 3.7287 0.0019 0.0028 0.0027 0.0005 0.0005 0.0005
MAG 0.4312 1.6780 0.0997 2.6632 3.4231 3.1164 0.0508 0.0585 0.0738
Magnolol 0.2422 0.0080 0.0223 0.0739 0.0712 0.4079 3.2845 3.7290 4.0986
Maltol 0.0039 0.4873 0.3078 1.7373 1.9284 3.3725 0.2436 0.2328 2.9696
MALTOTRIOSE NA NA NA NA NA NA NA NA 2.8315
m-Cumenyl methylcarbamate 0.1836 0.2194 0.5198 0.4183 0.3739 0.1915 0.0035 0.1132 0.4907
Mefenamic acid 4.0399 3.6204 4.1694 0.0005 0.1041 0.0011 0.0016 0.0116 0.0335
Melezitose NA NA NA 1.7969 NA 1.7165 0.2950 1.7969 NA
Meperidine 0.5500 0.0750 NA 0.0625 0.6375 NA 1.7937 1.2688 4.7062
Methionine 0.1288 0.0209 0.0707 0.0190 0.0342 0.0084 3.8941 4.1989 3.5802
Methylimidazoleacetic acid; LC-tDDA; CE30 0.0619 0.0522 0.0768 0.0102 0.0015 0.0463 3.9415 4.0814 3.7242
METHYL INDOLE-3-ACETATE 1.6343 1.5363 1.4766 0.0214 0.0002 0.0171 2.5069 2.4655 2.3416
methyl (R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,15S,17R)-3,7,15-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate 1.6014 3.7279 0.3150 0.0263 0.1969 NA 1.3783 0.2757 1.9296
methyl (R)-4-((3R,5S,7R,8S,9S,10S,13R,14R,17R)-3,7,14-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate 3.4557 0.0513 3.9347 0.3250 NA 0.1026 0.4790 0.4106 0.3250
Methyltestosterone 0.7287 0.2278 0.2702 3.2698 3.2204 3.4263 0.0299 0.0449 0.0199
Methylthioadenosine 0.0085 0.0307 0.0074 0.8664 0.0253 0.7016 3.7398 3.1256 3.4896
Methyl trans-styryl ketone 0.0039 0.0038 0.0199 4.3021 3.6687 3.6510 0.0555 0.1061 0.0331
Methyltyrosinate 0.0161 0.0139 0.0226 0.2024 2.1352 0.2116 3.1923 3.2709 2.9181
MMV028694 3.7087 3.5804 3.6041 0.0121 0.0084 0.0067 0.3848 0.3587 0.3349
MMV688469 0.0243 0.0218 0.0339 3.3204 3.5611 2.9695 1.0891 0.3560 0.5094
MMV688990 0.0005 0.0113 0.0011 4.0133 4.5113 3.4138 0.0112 0.0169 0.0090
Mono-iso-butyl phthalate 1.1665 1.6352 0.8556 0.8974 0.6850 1.0271 0.5357 0.6392 0.6920
Monoolein 4.1960 3.6908 3.4183 0.1788 0.2637 0.2115 0.0049 0.0034 0.0060
Morphine 0.0994 0.0746 0.1212 0.1460 0.1989 0.1802 3.4336 3.0297 3.6138
Morphine_3_Glucuronide 0.0072 0.2368 0.0502 0.3445 2.6483 0.0789 0.4880 4.1268 3.3589
Myristamidopropyl betaine 0.7044 0.1754 0.7737 1.5963 1.5600 1.2850 0.0367 0.2824 0.0328
Myristoyl-carnitine; LC-tDDA; CE20 3.9867 3.8822 3.8729 0.0238 0.0523 0.0425 0.0450 0.0409 0.0378
Myristoyl-carnitine; LC-tDDA; CE30 0.9831 0.8520 0.8429 1.7485 2.6762 4.6384 0.0314 0.0107 0.0298
N-[1,3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide 0.0016 0.0003 0.0004 3.8267 2.9921 3.1357 NA 0.0001 NA
N1-Methylguanosine; LC-tDDA; CE40 0.0079 0.0043 0.0024 0.0262 0.0333 0.0171 4.0421 4.2906 3.5758
N2,N2-Dimethylguanosine 0.0137 0.0120 0.0129 0.0370 0.0959 0.0167 4.5211 4.0544 3.2360
N2_N2-Dimethylguanosine 0.0201 0.0178 0.0093 0.1017 0.0440 0.0175 3.8564 3.9018 4.0296
N-(2-Phenylethyl)acetamide 0.1202 0.1853 0.1472 0.2147 0.3485 0.0626 3.5276 2.7141 4.4908
N6-Isopentenyladenosine NA 0.0040 0.0020 0.0325 0.0133 0.0236 4.4278 2.7678 3.7247
N6-Me-Adenosine 0.7403 0.8944 0.8570 0.0641 0.0191 0.0006 3.5171 2.9610 2.9440
N6-Methyl-lysine; AIF; CE0; CorrDec 4.6771 0.5129 0.6889 2.0668 NA 0.1684 0.4440 1.1406 0.2679
N6,N6-dimethyllysine 0.0685 0.0508 0.0539 0.0016 0.0004 0.0101 3.7733 4.2546 3.7838
N6-Succinyladenosine; AIF; CE0; MS2Dec 0.0759 0.0391 0.0155 0.1509 0.6703 0.1163 4.0055 3.5998 3.3255
N6-Succinyladenosine; AIF; CE30; MS2Dec 0.0091 0.0080 0.0120 0.0544 0.0025 0.0561 3.8428 4.2225 3.7925
N6-Threonylcarbamoyladenosine 0.0191 0.0198 0.0176 0.0272 0.0024 0.0244 3.9457 4.2458 3.6979
N7-Et-G 0.2325 0.1953 0.1339 0.0333 0.0317 0.0663 3.5929 4.6692 3.0358
N8-Acetylspermidine 0.5223 0.3698 0.2987 0.3945 0.2286 0.2173 2.4350 4.1201 3.3718
N-Acetyl-5-hydroxytryptamine 0.0240 0.0152 0.0250 3.5698 3.5370 3.2305 0.4999 0.5910 0.4240
N-ACETYL-ASPARTIC ACID 0.0794 0.1632 0.1718 2.8743 2.9578 3.2743 0.8079 0.7485 0.7050
N-Acetyl-Asp-Glu 0.0320 0.0007 0.0041 2.0075 2.4724 1.1128 2.3521 1.6361 2.3271
N-Acetylcarnosine 0.0139 0.0262 0.0186 NA 0.0039 NA 3.8710 3.0723 2.9873
N-Acetyl-cysteine; LC-tDDA; CE10 0.0220 0.0163 0.0269 0.0027 0.0027 0.0109 3.5987 4.4644 3.8254
N-Acetyl-cysteine; LC-tDDA; CE20 0.0016 0.0181 0.0073 0.0129 0.0089 0.0128 3.7116 4.1886 4.0315
N-Acetylcytidine 0.0236 0.0207 0.0196 0.0089 0.0098 0.0160 3.6176 4.1312 4.1512
N-ACETYLGALACTOSAMINE 0.1244 0.1244 0.1488 0.9790 0.7231 0.7530 3.4663 3.6140 2.0276
N-Acetylglutamic acid 0.0173 0.0189 0.0327 1.7196 2.8258 2.0082 1.7318 1.8720 1.5674
N-Acetyl-leucine; LC-tDDA; CE20 0.0494 0.0452 0.0329 0.0905 0.0722 0.0537 4.0327 4.1830 3.4208
N-Acetylmuramic Acid 0.2104 0.1880 0.1247 NA 1.0201 0.6906 3.2671 1.5749 3.6822
N-Acetylphenylalanine 0.0769 0.0742 0.0773 0.3051 0.3921 0.2378 3.4901 3.8348 3.4951
N-acetyl putrescine 0.0005 NA 0.0537 NA 0.0062 0.0320 3.6925 2.9185 3.2564
N-Acetyl-tryptophan; LC-tDDA; CE40 0.0787 0.0723 0.0537 0.6847 0.7968 0.7465 3.3804 3.2244 2.9567
N-Acetyl-tyrosine; LC-tDDA; CE20 0.0357 0.0490 0.0148 0.4579 0.0497 0.4091 3.6469 3.8632 3.4458
Nadolol 0.0036 0.0036 0.0034 NA 0.0000 NA 3.5258 3.3717 3.0919
NALOXONE 0.0133 0.0200 0.0898 0.0732 0.0532 0.1364 3.9861 5.9027 1.6836
Naltrexone 0.0077 0.0083 0.0070 NA 0.0004 0.0001 2.9255 3.1814 2.8694
Naphthalene 2.2305 0.9380 2.4910 0.3196 0.1042 0.1251 1.9004 1.6051 0.3822
Naproxen 3.6717 4.2325 2.9615 0.0069 0.0142 NA 0.0002 0.0764 0.0030
N-C18:0 Phytoceramide NA NA NA 0.8730 2.0314 1.2486 0.0546 0.0560 NA
NCGC00015088-09_C12H14N2O_N-[2-(1H-Indol-3-yl)ethyl]acetamide 0.0231 0.0066 0.0066 0.0265 0.0397 0.1984 3.3563 5.2477 2.4106
NCGC00142553-05!5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one [IIN-based on: CCMSLIB00000848562] 0.4029 0.3917 0.3720 0.0663 0.2043 0.0428 0.5611 0.3555 0.6574
NCGC00169595-03_C20H32O3_[(2R,5R,8a^S)-2^,5,5^,5^,8a^-Pentamethyl-4,4a^,5,5^,6^,7^,8^,8a^-octahydro-3H,4^H-spiro[furan-2,1^-naphthalen]-5-yl]acetic acid NA 0.1322 0.0367 4.0975 3.3228 2.3608 0.0844 0.1579 0.0771
NCGC00169827-03!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid [IIN-based on: CCMSLIB00000847643] 0.0010 0.0041 0.0021 0.0152 0.0170 0.0134 3.8272 4.2306 3.8869
NCGC00169961-02!4-hydroxy-3-[(2E,6E)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid [IIN-based on: CCMSLIB00000847074] 0.0647 0.0425 0.0334 0.0041 NA 0.0011 3.5238 3.8813 3.4368
NCGC00178486-02!5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 0.0002 0.0004 0.0005 3.7810 3.9955 4.2108 0.0002 0.0013 0.0002
NCGC00180676-03_C20H36O3_1-Naphthalenepentanoic acid, decahydro-2-hydroxy-beta,2,5,5,8a-pentamethyl-, (betaS,1R,2R,8aS)- 0.2219 0.3722 0.4772 3.2812 4.2001 3.3349 0.0076 0.0045 0.0110
NCGC00336197-02!(1E,4E)-1,5-bis(4-methoxyphenyl)penta-1,4-dien-3-one [IIN-based on: CCMSLIB00000847435] 0.7065 0.6686 0.8636 0.4702 0.6135 0.5781 2.8336 2.1654 1.9403
NCGC00380283-01!4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoic acid 1.2564 1.5859 1.9595 2.4218 2.8741 1.8137 0.0017 0.0051 0.0025
NCGC00380823-01!2-(14-methylpentadecanoylamino)-3-phenylpropanoic acid [IIN-based: Match] 0.2178 0.2245 0.1778 2.3580 2.7603 2.0952 1.0334 1.1195 1.0790
NCGC00380823-01!2-(14-methylpentadecanoylamino)-3-phenylpropanoic acid [IIN-based on: CCMSLIB00000845077] 1.1016 0.1430 0.4499 2.2747 2.4050 2.2831 0.3658 0.3196 0.4919
NCGC00380830-01!methyl 2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoate [IIN-based on: CCMSLIB00000845070] 2.8798 2.4402 2.8251 NA 0.0009 NA 0.4989 0.7789 0.5570
NCGC00380990-01!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-14-methoxy-3,5,7-trimethyl-14-oxotetradeca-2,4-dienoic acid 0.0241 0.0234 0.0358 0.0010 0.0010 0.0008 3.8286 4.1096 3.9747
NCGC00381364-01!3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione 1.7583 1.6630 1.8002 0.1204 0.1439 0.1309 2.1482 2.1428 2.0884
NCGC00381425-01!8-hydroxy-8-(3-octyloxiran-2-yl)octanoic acid [IIN-based on: CCMSLIB00000846585] 0.8520 1.4099 1.1643 0.0121 0.0667 NA 1.9526 1.5402 1.8101
NCGC00384578-01!5-[5-(acetyloxymethyl)-1,2,4a-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid [IIN-based on: CCMSLIB00000847365] 0.0211 NA 0.0224 3.8014 4.3348 2.7823 0.0007 0.0092 0.0056
NCGC00384643-01_C20H32O2_(2E)-3-Methyl-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]-2-pentenoic acid 0.6329 0.6322 0.6258 2.1187 3.7358 3.6776 0.0603 0.0610 0.0532
NCGC00384702-01!(2Z,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid [IIN-based: Match] 4.5266 3.4071 3.9919 0.0119 0.0217 0.0140 0.0059 0.0085 0.0006
NCGC00384702-01!(2Z,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid [IIN-based on: CCMSLIB00000846288] 0.1539 0.7815 1.1426 0.0592 0.0178 0.3374 4.9018 2.1075 1.3202
NCGC00384740-01_C21H34O9_2(1H)-Azulenone, 6-(beta-D-glucopyranosyloxy)-4,5,6,7,8,8a-hexahydro-5-hydroxy-5-(1-hydroxy-1-methylethyl)-3,8-dimethyl- 0.0944 0.0258 0.0571 0.0982 0.0035 0.0766 4.3921 3.8352 3.4036
NCGC00385110-01_C20H38O2_(2R)-1-(5-Hydroxy-3-methylpentyl)-2,5,5,8a-tetramethyldecahydro-2-naphthalenol 0.5475 0.4481 0.4029 3.1447 3.3833 3.8343 0.0074 0.0226 0.0156
NCGC00385291-01_C19H30O8_3-Buten-2-one, 4-[4-(beta-D-glucopyranosyloxy)-2-hydroxy-2,6,6-trimethylcyclohexylidene]- 0.1209 0.1918 0.1512 0.0435 0.0437 0.0378 3.5857 4.1032 3.7149
NCGC00385316-01_C20H32O3_1-Naphthalenepentanoic acid, 3,4,4a,5,6,7,8,8a-octahydro-beta,2,5,5,8a-pentamethyl-3-oxo-, (8aS)- 0.0009 0.0013 0.0004 NA NA 0.0006 3.2707 3.3924 3.3335
NCGC00385702-01!(2S,3R,5R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one [IIN-based on: CCMSLIB00000845083] 0.0359 0.2849 0.1514 NA 0.0020 NA 0.6036 0.8805 6.0159
NCGC00385854-01_C14H19N3O4_N~5~-Carbamoyl-N~2~-(phenylacetyl)ornithine 0.0187 0.0015 0.0052 0.0289 0.0757 0.0553 4.1208 3.8702 3.8137
N-(CINNAMOYL)GLYCINE 0.0744 0.0454 0.0796 0.1105 0.1032 0.2062 3.6320 3.9123 3.7465
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE 0.0582 0.0395 0.0512 0.0042 0.0084 0.0048 3.8727 4.0480 3.9110
Nicotinamide 0.4938 0.4211 0.4733 2.9634 2.9439 2.6753 0.6269 0.8005 0.5465
Nicotine 0.4029 0.2339 0.3026 1.3910 1.4411 1.3837 0.1691 0.1470 0.2651
NICOTINIC ACID 0.5631 0.3849 0.4321 2.2431 2.2084 2.6864 1.2271 0.8213 1.0254
NICOTINURIC ACID 0.0173 0.0157 0.0141 0.0005 0.0019 0.0002 4.2211 4.0547 3.6738
N-Isovalerylglycine 0.3999 0.3349 0.3799 0.2724 0.6199 0.8273 2.0346 1.7071 4.3841
N-lauroylethanolamine 0.0272 0.0133 0.0228 1.5618 1.2047 1.7824 0.0354 0.0158 0.0221
N-METHYLNICOTINAMIDE 0.0121 0.0126 0.0142 0.0025 0.0052 0.0036 4.1207 4.1540 3.6727
N,N-Dimethyldodecylamine N-oxide 0.2332 0.2104 1.1314 0.4403 7.2842 0.8856 0.2961 0.2945 0.2720
N,N-Dimethylformamide 0.8575 0.8925 0.3029 0.8301 1.3259 1.0604 1.0075 1.1135 0.9972
N,N-Dimethylguanosine; LC-tDDA; CE40 0.0225 0.0174 0.0187 0.0129 0.0150 0.0146 3.8972 4.0334 3.9682
N-Oleoylethanolamine 0.5583 0.6421 0.3006 3.0838 3.1667 2.1438 0.0315 NA 0.0270
N-Oleoyl-Phenylalanine 0.6515 0.6745 0.3042 3.1506 3.4141 2.7426 0.3019 0.3250 0.1552
N-Oleyl-Leucine NA 1.3093 2.3035 0.8554 0.4164 4.3632 0.1388 0.1838 0.4277
Nonaethylene glycol 0.5070 0.4830 0.5269 0.0976 0.1506 0.1142 3.1573 4.0367 2.9178
Nordiazepam 1.6180 1.7412 1.6396 NA NA NA NA NA NA
Nordihydroguaiaretic acid 1.1829 1.1051 1.0417 0.7770 1.1029 1.0231 2.1614 1.7545 0.8962
Norethindrone 0.0321 0.0473 0.0580 0.1496 0.0031 0.0260 3.5287 3.4539 4.6388
Norvaline 0.3725 0.3240 0.3271 1.6325 0.0803 1.2864 1.1715 3.6859 3.1114
Nudifloramide; LC-tDDA; CE20 0.1752 0.1659 0.1809 0.0176 0.0234 0.0153 3.9681 3.7771 3.6743
O6-MeG 0.0113 0.0105 0.0143 0.2067 0.2371 0.1724 3.4820 4.6090 3.2517
OCP_295.0845_17.0 0.0222 0.0205 0.0176 0.0046 0.0077 0.0027 3.8645 4.6228 3.4327
Octaethylene glycol 0.7149 0.6224 0.7188 0.1547 0.1974 0.1033 3.2793 3.4714 2.7336
OCTANOYLCARNITINE 0.0086 0.0103 0.0101 NA NA NA 3.1017 2.9876 2.8813
Octenoyl-carnitine; LC-tDDA; CE10 0.6572 0.5734 0.5095 0.0003 0.0004 0.0014 4.4711 2.7937 2.9854
o-Hydroxyhippuric acid 0.2054 0.1633 0.1756 NA NA NA 2.8328 2.9112 2.7091
Oleamide 3.1482 2.9873 3.0005 0.2175 0.1613 0.1381 0.3686 0.3498 0.2740
Oleanane -4H, + 2O NA NA 0.2479 1.0744 0.9366 0.8264 1.9559 0.6887 1.0193
Oleoyl-carnitine; LC-tDDA; CE20 4.0884 3.9639 3.9404 0.0025 0.0009 0.0012 0.0001 0.0005 0.0002
Oleyl sarcosine 0.8439 0.5128 1.0377 2.6810 1.5141 2.4468 0.6380 0.2180 0.4118
O-Phosphocholine 0.5391 0.3988 0.5071 2.9174 3.7345 3.7159 0.0055 0.0337 0.0362
OPHTHALMIC ACID 0.0006 0.0002 0.0001 1.5876 1.6947 1.2649 2.9612 1.7373 2.7272
oroxindin 0.0006 0.0006 0.0004 NA NA 0.0001 3.3442 3.5080 3.1461
ortho-Chlorophenylpiperazine 0.0455 0.0327 0.0814 0.0004 0.0043 0.0064 3.8898 3.9025 4.0309
Ortophosphate 0.0002 0.0026 0.0016 3.7285 3.7550 3.7572 0.0048 0.0036 0.0067
Paeonol 0.0174 0.0126 0.0159 0.0008 0.0006 0.0019 3.9361 4.0754 3.9339
Palmitoyl-carnitine; LC-tDDA; CE20 0.0018 0.0058 0.0076 3.8560 4.3436 3.7843 0.0002 0.0002 0.0002
P-ANISALDEHYDE 0.0685 0.1193 0.0637 0.2456 0.1122 0.3589 5.5100 1.3720 4.0742
Pantothenate 0.0770 0.0690 0.0741 1.8862 0.0578 2.1238 2.6416 2.5932 2.4769
PARAXANTHINE 3.2658 3.2067 3.2642 0.0014 0.0026 0.0003 0.7886 0.7645 0.7045
PC(16:0/0:0) 3.6127 4.1516 4.0186 0.0325 0.0750 0.0571 0.0027 0.0016 0.0007
PC(16:0/18:1(9Z)) 0.0604 0.0372 0.0380 4.1978 3.9667 3.6880 0.0000 0.0000 0.0000
PC 17:0-20:3-d5_ISTD 0.0006 0.0007 NA 2.9197 3.4669 2.5946 0.0000 NA NA
Pentadecanoyl Ethanolamide 3.1205 1.8585 0.1491 1.6750 0.6998 2.1453 0.3442 0.2409 0.5966
PharmaGSID_48507 0.0361 0.0430 0.0383 0.0101 0.0041 0.0129 3.7333 4.0695 4.0524
Phenacetin 0.0279 0.0464 0.0473 0.0286 0.0345 0.0947 3.6549 4.5549 3.4582
Phenylacetylglutamine 0.0336 0.0327 0.0318 0.0001 0.0000 0.0001 4.0752 3.8496 3.9769
Phenylacetylglycine; LC-tDDA; CE10 0.0150 0.0105 0.0168 0.9649 1.0316 0.9426 2.8841 3.1922 2.9327
PHENYLALANINE 0.0066 0.0099 0.0045 0.0001 0.0003 0.0001 4.0210 4.0786 3.8762
Phenylalanylphenylalanine; LC-tDDA; CE40 3.0681 2.9258 2.9003 0.0046 0.0048 0.0034 0.8426 1.2078 1.0314
PHENYLETHANOLAMINE 1.5093 1.4642 1.4705 2.1342 0.0566 2.0584 1.1238 1.0919 1.0858
Phenytoin 3.5117 3.3181 3.3676 0.0003 NA 0.0003 0.3806 0.3845 0.0218
Phosphorylcholine; LC-tDDA; CE10 0.1265 0.2117 0.0417 3.7764 3.8311 3.9255 0.0073 0.0354 0.0031
Phosphorylcholine; LC-tDDA; CE20 4.1940 3.7812 3.7557 0.0338 0.0541 0.0749 0.0196 0.0232 0.0370
Phosphorylcholine; LC-tDDA; CE40 3.8482 4.1517 3.6645 0.0902 0.1036 0.1037 0.0119 0.0123 0.0056
Phthalic acid 0.3589 1.0807 1.3098 0.7747 0.7823 0.9822 1.2329 1.3949 1.0427
Phytosphingosine (not validated, isomer of 1696) 0.0138 0.0045 0.0059 4.5361 3.7086 3.6988 0.0059 0.0032 0.0068
Picolinic acid 0.0225 0.0207 0.0809 0.0099 0.0920 0.0099 4.2206 3.9365 3.5604
Pilocarpine 0.9949 0.9797 1.1469 0.6716 1.2133 0.5859 1.7176 1.4440 3.0138
PIPECOLIC ACID 0.7147 0.6370 0.6764 0.2669 0.3650 0.3318 2.7942 2.9706 3.1570
PIPECOLINIC ACID 1.9939 1.9808 1.9953 1.5072 1.5261 1.4496 0.1912 0.4173 0.8566
Piperine 3.0222 2.8907 3.0845 NA NA NA 0.0004 0.0008 0.0012
P-OCTOPAMINE 0.5286 0.5372 0.5649 2.6095 2.7866 2.4669 0.8044 0.8269 0.8440
Proline 0.0554 0.0204 0.1111 0.0822 0.0744 0.0688 3.7575 3.9735 3.8464
Propionyl-carnitine 0.8750 0.9159 0.9813 1.5240 0.1791 1.4770 2.0850 1.9686 1.9862
PSICOSE 3.2568 3.3126 3.3383 0.6641 0.5808 0.5792 0.0394 0.0980 0.0844
Pterosin A 0.0830 0.0415 0.1493 NA 0.0332 0.0012 2.0573 4.1371 4.3931
Pterosin B 0.0464 0.0540 0.0227 0.0247 NA 0.0079 5.0683 3.1225 2.6245
Pterosin G 0.0264 0.0226 0.0529 0.0050 0.0003 0.0059 3.8027 3.6870 4.3930
Pyridine 2.6786 2.2802 1.7894 0.1911 1.3771 0.2901 1.9034 0.2300 0.1745
PYRIDOXAL 0.0330 0.0476 0.0166 0.0465 0.1122 0.0361 3.5811 4.2652 3.8254
Pyridoxamine 1.3343 1.3812 1.9304 1.3288 1.1523 0.9243 1.0914 1.4600 1.2186
PYRIDOXINE 0.0653 0.0363 0.0414 2.5115 2.7959 2.3843 2.4896 0.6938 0.9587
Pyrimidine 0.0279 0.2655 0.7712 2.0951 0.6160 2.8152 0.3744 1.2279 0.4349
Pyroglutamate 0.8378 0.8609 0.7493 1.4581 1.6732 1.5611 1.2437 1.6633 1.9063
PYROGLUTAMIC ACID 0.0094 0.0103 0.0103 0.0051 0.0019 0.0023 3.9372 4.0376 3.9855
Pyrrolidine 0.0593 0.2418 0.2047 3.3669 3.2010 3.2430 0.2684 0.2357 0.3316
Quetiapine 3.1800 2.7720 2.9805 NA NA NA 0.0562 0.0042 0.0061
Quinaldic acid 0.0169 0.0199 0.0263 0.0073 0.0030 0.0094 3.9953 4.1912 3.7094
Quinoline; LC-tDDA; CE20 0.3116 0.3150 0.3090 2.9734 3.3231 2.6576 0.8423 0.5460 0.6725
Quinoline; LC-tDDA; CE30 1.7844 1.8112 1.7590 0.2236 0.1378 0.1623 2.1092 1.7640 2.0658
Quinolone 0.1182 0.1419 0.1147 0.0679 0.0735 0.0759 3.9131 3.9068 3.5710
(R)-4-((1R,3S,5R,8S,9S,10S,13R,14S,17R)-1,3-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 0.0471 2.0471 0.4660 0.3037 1.5969 2.6230 NA NA 0.1257
(R)-4-((3R,5R,6R,7R,8R,9S,10R,12S,13R,14S,17R)-3,6,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 0.0937 0.0910 0.0654 0.0890 0.0432 0.0034 8.6266 0.9379 2.0066
(R)-4-((3R,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 0.5260 0.1107 0.4221 3.8339 2.5675 0.8374 0.2768 2.2630 0.4152
(R)-4-((3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 0.1819 0.0101 0.0243 NA NA NA 2.8726 2.7877 3.0000
(R)-4-((3R,5R,6R,8R,9S,10R,12S,13R,14S,17R)-3,6,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 1.1819 0.9489 1.0281 0.9597 0.4651 0.4257 1.6390 3.4156 1.8457
(R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoic acid 1.6138 2.0412 1.9278 0.1745 0.1396 NA 0.9334 2.7740 1.0555
(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 1.3196 1.6077 0.9053 1.8930 3.2785 1.4403 0.1564 0.7215 0.3567
(R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 1.1299 0.9263 0.9989 0.0014 0.0006 0.0003 3.0415 3.0451 2.8521
(R)-4-((3S,5R,6S,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 0.4803 0.3676 1.4266 0.7027 0.1848 0.0325 2.3232 1.1078 1.1616
(R)-4-((3S,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 1.1772 0.4430 1.1772 1.9114 0.3165 2.0633 NA NA 0.2152
(R)-4-((3S,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 1.4934 0.2651 0.7511 0.8616 1.4757 0.5832 3.2474 0.6627 1.2150
(R)-4-((5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 0.1322 0.6727 0.1514 NA NA NA 2.8429 2.0419 3.0866
(R)-4-((8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 4.2806 2.7867 1.9680 0.1503 0.1896 1.4777 0.3053 0.3515 0.3839
Raloxifene NA NA NA 0.1112 0.0603 0.1772 1.9116 0.4279 6.2966
Reserpine 2.0331 2.0212 2.5505 1.2827 0.7277 1.3224 0.0045 0.0037 0.0085
Resibufogenin 0.1201 0.2354 0.3665 NA 0.0146 0.0121 0.8616 5.3647 3.9826
RIBOFLAVIN 0.6239 0.6358 0.6025 1.1516 1.2767 1.0080 2.4611 2.1960 2.0416
Roquefortine A 0.0565 0.1469 0.3107 0.4011 0.0056 0.1864 1.2542 8.7062 0.8249
S-(5^-Adenosyl)-L-methionine NA 0.0017 0.0036 0.7572 0.3887 0.9179 2.5538 2.4282 3.3621
S-Adenosylhomocysteine (SAH) 0.2429 0.8272 0.3908 0.7532 0.1886 0.9209 2.2338 3.1609 3.2262
S-Adenosyl-homocysteine (SAH); LC-tDDA; CE30 0.2238 0.2195 0.2369 2.1262 2.5579 2.1364 0.7048 1.4660 1.3233
Saikosaponin a 0.0095 0.0098 0.0109 3.2518 3.8385 2.8751 NA 0.0006 NA
Saikosaponin C 0.0308 0.1028 0.0710 3.3945 4.4126 2.5420 0.0282 0.0167 0.0344
Salicylic acid 3.8020 3.3377 3.2562 0.1911 0.2827 0.3053 0.1188 0.1711 0.4831
SARCOSINE 1.4448 1.6070 1.3105 1.8213 1.2471 1.4632 0.1604 0.3898 0.9032
Sclareol 1.2141 0.3653 0.6784 1.2454 3.8336 2.0699 NA 0.1078 0.0557
Seneciphylline 3.6399 3.7010 3.5954 0.0192 0.0076 0.0009 0.0083 0.0024 0.0182
Serylleucine 0.2553 0.0780 0.6418 0.1596 0.5638 0.4894 7.9823 0.9291 0.5567
Sinomenine 2.4551 2.6356 2.2963 0.0418 NA 0.0008 1.2703 1.2377 1.0487
SN-GLYCERO-3-PHOSPHOCHOLINE 0.9192 0.6973 0.9302 0.7195 0.5279 0.7239 2.5346 1.6878 1.9357
Solasodin 0.0186 0.0323 0.0454 4.3654 3.6514 3.8287 0.0231 0.0081 0.0132
(S)-(-)-Perillic acid 3.5182 0.0105 0.0527 1.7987 0.7859 0.8123 1.3029 1.1921 0.3270
Spermidine 0.0055 0.0022 0.0056 3.7803 3.8630 3.7408 0.0348 0.0640 0.0301
Spermine 0.0766 0.0191 0.0354 3.1120 2.9139 2.7138 0.4829 0.6281 0.3770
SPHINGANINE 0.0024 0.0063 0.0027 3.9593 4.3874 3.6357 0.0006 0.0008 0.0009
Sphinganine (C17 base) 0.5294 0.2353 0.0588 3.6471 1.5294 1.6471 0.7059 0.0588 NA
SPHINGOMYELIN 0.0417 0.0447 0.0490 4.1047 4.1570 3.5912 0.0003 0.0001 0.0001
SSR180711 0.0011 0.0014 0.0026 3.4450 3.6919 3.1856 0.5344 0.6463 0.4911
Stearamide 3.0424 2.9066 3.2226 0.0799 0.0606 0.0477 0.8344 0.8952 0.7855
Stearoyl-carnitine; LC-tDDA; CE20 0.6881 0.5801 0.7080 1.2900 3.7976 4.6457 0.0125 0.0221 0.0042
Stearoyl Ethanolamide 0.0463 0.0154 0.0285 3.5949 4.3654 3.5275 0.0037 0.0019 0.0005
Stercobilin 0.1026 0.1054 0.0918 0.0000 0.0002 NA 3.8213 3.6512 3.2275
STIGMASTA-4,22-DIEN-3-ONE 1.3637 0.4638 0.8278 1.1124 0.5562 0.9757 2.4761 1.2898 0.4398
Suberic acid 0.0667 0.0523 0.0761 3.4884 4.1515 3.3215 0.2486 0.2867 0.1887
TAG(50:1) 0.0001 NA NA 3.1235 2.2110 2.3672 0.0002 0.0000 0.0000
Taurine; LC-tDDA; CE10 0.1351 0.5464 0.5098 0.0977 0.1026 0.0817 1.8542 4.9149 3.5955
Taurine; LC-tDDA; CE40 0.3493 0.8889 0.8294 0.0040 0.0027 0.0514 0.3626 1.4204 5.0774
Taurocholate 0.0374 0.0969 0.0264 0.2730 0.1255 0.1057 5.0576 3.9765 2.0389
taurocholic acid 0.2247 0.3462 0.1673 0.1332 0.0836 0.0389 4.1714 3.7892 2.0308
Taurodeoxycholate 0.0911 0.2337 0.1243 1.3540 2.8620 2.1511 1.7583 1.6175 1.7633
taurodeoxycholic acid 0.8046 1.5846 1.5650 0.1668 0.9959 1.5895 0.3729 0.2159 4.3957
taurohyodeoxycholic acid 0.3231 0.0699 0.3109 0.0157 0.0210 NA 1.4898 1.3676 7.1208
?-Tauromuricholic acid 0.9085 0.8448 0.8628 0.0749 0.0965 0.0367 3.6909 2.5063 2.9620
tauroursodeoxycholic acid 0.4068 0.2034 0.2788 0.0314 0.0949 0.1727 6.1917 0.8203 3.7794
Tentoxin 4.2220 3.5066 3.7424 0.1329 0.0299 0.0278 0.1204 0.0669 0.0626
THE 0.0894 0.0780 0.0842 NA NA NA 3.0234 3.0989 2.6255
THEOBROMINE 3.3771 3.2424 3.2170 0.0027 0.0054 0.0027 0.6831 0.6920 0.7728
Thiabendazole 0.0994 0.0964 0.0952 0.0206 0.0295 0.0166 3.6856 4.1229 3.8334
THIAMINE 0.0308 0.0144 0.0288 2.4920 0.7387 2.8300 0.5861 0.1009 0.2227
Thionin 0.1669 0.1057 0.1123 0.0738 0.1105 0.1123 5.7815 0.9906 4.4895
Threonine 0.0605 0.1018 0.0142 0.7005 0.5114 0.5764 3.0718 3.7430 3.1863
Threonylleucine (isomer of 809, 926) 0.0401 0.0191 0.1128 0.3814 0.5000 0.5621 4.3295 3.2254 2.7885
Thymidine; LC-tDDA; CE30 0.0849 0.0918 0.0395 0.7499 1.0903 0.9087 3.0044 5.2324 0.7548
THYMINE 0.1749 0.0619 0.0721 2.0549 0.8896 1.7264 2.6053 3.7054 0.6436
Thymol 0.1054 0.1147 0.1250 0.0361 0.0339 0.0085 4.3129 4.3381 2.7389
Trachelanthine 0.0091 0.0087 0.0087 0.0020 0.0010 0.0011 3.9205 4.2106 3.8378
Tramadol 3.6369 3.4296 3.8018 NA 0.0112 0.0003 0.0400 0.0596 0.0007
trans-Ferulic acid; [M+H-H2O]+ 0.0607 0.0552 0.0515 0.0269 0.0226 0.0355 4.0093 4.0122 3.7051
Traversianal 0.8676 5.3325 4.1352 0.2463 0.2174 0.0417 0.1739 0.4148 0.0833
Trazodone 3.7780 3.6958 3.4246 0.0001 NA 0.0001 0.0402 0.0469 0.0139
TREHALOSE 0.1002 0.0344 0.1022 0.0241 0.0122 0.0371 3.7518 4.1922 3.6861
Triacylglycerol 16:0-18:1-18:1 NA 0.0000 0.0000 2.8703 2.6339 2.7540 0.0000 0.0001 0.0001
Tri(butoxyethyl) phosphate 0.0300 0.0096 0.0109 2.8146 2.9104 2.9468 0.0049 0.0087 0.0202
Tri(butoxyethyl)phosphate 2.7227 1.7518 2.5628 0.1404 0.1561 0.0954 1.7513 1.3498 1.1845
Tributylamine 0.0029 0.0083 0.0071 1.1965 5.8665 4.6724 0.0359 0.0537 0.0012
Tricin 0.4936 0.3597 0.5969 0.0038 NA NA NA 7.1212 0.1339
Trigonelline 0.7740 0.8332 0.6988 0.8716 0.7420 0.7856 1.3729 4.9050 0.9608
Trilostane 0.0192 0.0139 0.0360 0.0078 0.0425 0.0069 3.0049 4.9059 3.9111
TRIMETHYLAMINE 1.6476 1.9571 1.5574 1.9746 1.8250 1.7320 0.1792 0.1879 0.1482
TRIMETHYLAMINE N-OXIDE 0.0951 0.1170 0.0911 NA NA NA 2.9668 2.8210 2.9080
Tri-N-butyl phosphate 3.6204 3.2607 4.0573 0.0315 0.1380 0.0120 0.2988 0.2593 0.2576
Tripalmitin 0.0013 0.0007 NA 2.7224 2.5759 2.6706 0.0006 0.0006 0.0003
Triphenyl phosphate (TPP) 0.1082 0.2165 0.0610 0.9506 1.3152 1.2183 0.0718 0.0498 0.0865
Triphenylphosphine oxide 1.9683 1.9773 2.0697 0.0291 0.0274 0.0319 1.8777 1.8783 1.9716
Tripropilamine 0.0028 0.0010 0.0005 5.6003 0.8875 5.4596 0.0001 0.0002 0.0002
Trospium 0.0554 0.0098 0.0467 NA NA NA 1.9172 3.5133 2.4484
Troxipide 0.4821 0.4982 0.5054 0.1044 0.0224 0.1266 3.7872 3.3591 3.1041
Tryptamine 0.1609 0.2068 0.1551 0.4745 0.0542 0.2994 3.7065 3.2896 3.5205
Tryptophan 1.5445 0.9648 0.6955 0.1724 0.2098 0.5472 2.6940 2.0273 2.3470
Tryptophan betaine 1.6023 1.6167 1.5856 0.0106 0.0021 0.0120 2.4392 2.4972 2.2338
Tyramine 0.0260 0.0215 0.0466 0.0041 0.0068 0.0121 4.1668 3.8558 3.7989
Tyrosine 0.1947 0.1908 0.1710 0.0593 0.0064 0.0421 3.9842 3.6368 3.7010
URACIL 1.2747 1.3693 0.6546 3.0769 0.4375 0.7492 1.6386 0.3514 1.6483
Uric acid 2.4174 2.0694 1.6396 0.1118 0.1378 0.0504 1.2191 1.0628 3.2512
UROCANATE 0.0834 0.0901 0.0972 0.0532 0.0329 0.0150 3.9162 3.8981 3.7756
Urolithin A 0.0069 0.0032 0.0067 0.0006 NA NA 3.3563 3.4988 3.1262
URSOCHOLIC ACID 0.2082 0.6025 0.3147 NA 0.0143 0.0064 0.3926 3.8023 5.5588
URSODEOXYCHOLATE 0.0467 0.1176 0.1534 4.6244 2.8657 3.7797 0.0023 0.0389 0.0101
Valerophenone 0.1862 1.3519 0.8332 0.3184 0.2542 0.3736 0.3903 0.7267 1.3236
Valeryl-carnitine; AIF; CE10; CorrDec 0.1438 0.1403 0.1307 0.0449 0.0594 0.0370 4.4887 3.2989 3.6552
Valine 0.3778 0.5939 0.8659 0.2657 0.9133 1.2353 2.1619 2.1337 2.2724
Vasicinone 0.0424 0.0446 0.0553 0.1254 0.1189 0.0992 3.6563 4.0032 3.8528
Velvione 1.6471 2.2326 2.5520 1.0734 0.8250 0.9552 0.0769 0.5648 0.1981
Walleminone 0.5310 0.6301 0.0838 0.5107 0.7876 1.3796 2.5662 2.7643 0.7978
Xanthine 1.2032 1.5902 1.4135 0.8498 0.9558 1.1695 0.4005 0.8532 3.3454
Xanthosine 0.0350 0.0211 0.0459 0.1048 0.2131 0.1531 4.1935 5.6374 1.5670
Xanthoxylin 0.0056 0.0008 0.0033 0.0038 0.0121 0.0046 4.1583 4.0925 3.7132
Xanthurenic acid 0.0085 0.0080 0.0141 0.0061 0.0087 0.0056 4.6119 3.4494 3.8873
y-Linolenic acid 0.4639 3.4457 1.5872 0.1109 0.6419 0.8519 1.0591 0.7936 1.0474
(Z)-3-(4-hydroxyphenyl)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide 0.3919 0.3064 0.0613 NA NA NA 4.4734 1.7561 1.9432
(Z)-5,8,11-trihydroxyoctadec-9-enoic acid 0.9386 1.0378 0.8223 0.0595 0.0595 0.2410 2.0926 1.8119 2.5718
Zearalenone 1.7357 1.8219 1.6511 0.0011 0.0015 0.0124 2.3302 2.1998 2.2271
Run Hierarchial cluster analysis on this study | Run Heatmap cluster analysis on this study

Factors:

F1Source:Blood | MS2 CE:15V
F2Source:Blood | MS2 CE:30V
F3Source:Blood | MS2 CE:45V
F4Source:Hep G2 cells | MS2 CE:15V
F5Source:Hep G2 cells | MS2 CE:30V
F6Source:Hep G2 cells | MS2 CE:45V
F7Source:Urine | MS2 CE:15V
F8Source:Urine | MS2 CE:30V
F9Source:Urine | MS2 CE:45V
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