Data for (Study ST001875)

(Analysis AN003037)

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

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

MetaboliteF1F2F3F4F5F6
10-HYDROXYDECANOATE 2.0377 1.6726 1.5164 0.3244 0.1831 0.2658
12(13)-EpOME-[d4] 2.0848 1.9789 1.9139 0.0044 0.0005 0.0175
13-OxoODE 2.3243 1.9712 1.6265 0.0249 0.0268 0.0263
1,4-Chrysenequinone 0.2622 0.3386 0.2634 0.2218 2.8332 2.0808
1-(4-Methoxyphenyl)-1-pentene-3-one 3.7064 0.9754 0.7586 0.3499 0.0604 0.1494
1,5-Naphthalenediamine 0.1883 0.1490 0.1538 2.0194 1.7994 1.6900
1,6-ANHYDRO-B-GLUCOSE 0.1365 0.1326 0.1328 2.0183 1.7302 1.8497
17beta-Trenbolone 2.1204 3.2202 0.6547 0.0011 0.0017 0.0019
1,7-Dimethyluric acid 1.8019 1.9140 1.4224 0.0318 0.6056 0.2243
17-Methyltestosterone 0.1371 0.1396 0.0990 2.0019 1.8421 1.7803
18:1(2S-OH) Ceramide 1.6283 1.3397 1.5768 0.4570 0.5114 0.4869
1-Dodecyl-2-pyrrolidinone 0.0182 0.1137 0.0126 0.4196 5.2996 0.1361
1-heptadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine 0.1753 0.2225 0.2791 2.0814 1.5524 1.6892
1H-indole-3-carboxylic acid 0.1768 1.3476 2.2316 0.6740 0.8348 0.7353
1-Lauroyl-2-hydroxy-sn-glycero-3-phosphocholine 1.2466 1.8560 2.6163 0.0652 0.1122 0.1038
1-METHYLNICOTINAMIDE 2.0350 1.9383 1.7638 0.1053 0.0513 0.1064
1-Methylxanthine 0.7339 1.4900 1.8273 0.6554 0.2934 NA
1-OLEOYL-RAC-GLYCEROL 2.4050 1.6667 1.3835 0.1702 0.1516 0.2229
1-palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine 1.4830 1.1650 1.0925 0.8483 0.6746 0.7367
1-pentadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine 3.6713 1.0102 1.2275 0.0367 0.0182 0.0360
1-Stearoyl-sn-glycero-3-phosphocholine 0.9833 0.7079 0.5885 1.2951 1.2178 1.2074
2^,2^-Difluoro-2^-deoxyuridine 1.7123 1.1888 1.4017 0.5155 0.6104 0.5713
2,2^-(Tetradecylimino)diethanol 1.9015 1.0002 0.7809 0.9494 0.2821 1.0858
[2,3-di(heptadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate 0.0016 0.0205 0.0053 2.2018 1.8485 1.9223
2-(3-Hydroxycyclohexyl)-5-(2-methyl-2-octanyl)phenol 2.3262 1.0983 1.8379 0.1783 0.4965 0.0628
2,4,6-Trimethylpyridine 1.4320 1.8745 1.5401 0.7925 0.2241 0.1368
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 0.4902 0.3740 0.3938 1.7287 1.4947 1.5185
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 0.0378 0.0284 0.0223 2.1622 1.7576 1.9917
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 0.4878 0.3935 0.4157 1.7316 1.4793 1.4921
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 0.2216 0.1604 0.1880 1.9497 1.7112 1.7691
2,6-di-tert-Butylphenol 1.6874 1.3464 1.8333 0.4147 0.3308 0.3873
2,6-Xylidine 1.8596 0.9497 0.5461 1.3047 0.7551 0.5849
2,8-Quinolinediol 2.2945 1.7425 1.9596 0.0011 0.0012 0.0011
2,8-Quinolinediol; AIF; CE10; CorrDec 1.5205 2.1839 1.4385 0.1627 0.3564 0.3380
2-acetoxy-4-pentadecylbenzoic acid 1.4528 3.3687 0.4739 0.4583 0.0904 0.1559
2-Acetylpyrazine 2.1189 1.9135 1.8835 0.0379 0.0223 0.0239
2-Aminoacetophenone 0.0571 0.1955 0.2398 2.0177 1.6785 1.8115
2-Aminobenzoic acid 0.1336 0.3875 0.1649 1.9376 1.6979 1.6785
2-Aminocaprylic acid; LC-tDDA; CE20 0.3909 3.1650 NA 0.0760 1.3518 0.0163
2-Aminoethanethiol 0.6845 0.5718 0.6657 1.7727 2.0373 0.2680
2-Benzoxazolinone 2.6353 0.6777 1.6210 0.7171 0.1565 0.1925
2-Deoxyadenosine; LC-tDDA; CE10 1.9026 1.8498 2.2224 0.0172 0.0072 0.0008
2-ETHYL-3-HYDROXY-4H-PYRAN-4-ONE 0.6488 1.4664 0.3916 0.1036 3.2054 0.1843
2-Hydroxybenzonitrile 0.0646 0.0748 0.0649 2.0104 1.8643 1.9210
2-Hydroxychalcone 2.3545 1.8811 1.7582 0.0017 0.0025 0.0020
2-HYDROXYPYRIDINE 0.5920 0.7766 0.5247 1.3062 1.7111 1.0895
2-Hydroxyquinoline 2.3191 1.7948 1.7820 0.0322 0.0348 0.0371
2-methoxy-4-pentadecylbenzoic acid 2.1673 1.9570 1.7903 0.0284 0.0502 0.0067
2-Methylindole 0.6621 0.4027 0.5090 0.2839 2.4900 1.6524
2-Methylpyrrolidine 1.4460 1.1251 1.3029 0.7439 0.6169 0.7651
2-Naphthalenol 0.8617 1.1436 0.6119 0.4036 1.9188 1.0603
2-Naphthylamine 0.3816 0.2947 0.2680 0.2473 2.8466 1.9618
2-Oxindole; LC-tDDA; CE10 1.8214 1.7383 1.1748 0.5071 0.3742 0.3842
2-Oxindole; LC-tDDA; CE20 2.1882 1.7987 1.7353 0.0088 0.1317 0.1372
2-Oxindole; LC-tDDA; CE40 0.4856 2.5100 2.4290 0.1970 0.1846 0.1938
(2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid 2.3794 1.8186 1.7994 0.0014 0.0004 0.0007
2-PHENYLACETAMIDE 0.7376 0.6866 1.6213 0.5464 1.8065 0.6016
2-Phenylglycine [M+H-NH2]+; AIF; CE0; MS2Dec 2.8239 0.4991 0.3829 0.5709 1.3709 0.3521
2-Phenylglycine [M+H-NH2]+; AIF; CE10; MS2Dec 1.8268 0.3102 0.0591 1.2039 0.4284 2.1715
2-Piperidone 2.1291 1.7074 1.8995 0.0581 0.1123 0.0936
2-Pyrrolidinone; AIF; CE10; CorrDec 2.1428 1.4173 1.4865 0.2217 0.2434 0.4883
2-QUINOLINECARBOXYLIC ACID 2.3068 1.8393 1.8483 0.0029 0.0012 0.0015
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 0.6735 0.4979 0.5288 1.6421 1.2853 1.3724
(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 0.1608 1.6292 1.2100 NA NA NA
(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 2.3651 1.0130 1.0707 0.9004 0.2713 0.3795
(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 2.2271 1.7312 2.0321 0.0022 0.0034 0.0040
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid 5.0278 0.0086 0.3041 0.2484 0.0428 0.3683
3,4-Dihydroxy-L-phenylalanine 1.9939 1.9970 1.9728 0.0014 0.0173 0.0177
3-[4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid 2.2222 1.7800 1.9941 0.0011 0.0003 0.0023
3-Aminophenol; LC-tDDA; CE10 0.5896 1.7083 0.9477 0.3729 0.4550 1.9264
3^-Dephosphocoenzyme A 0.0115 0.0201 0.0102 4.3319 0.7559 0.8705
3-Formylindole 0.0361 0.0383 0.0473 2.8680 0.5181 2.4921
3?-Hydroxy-12 Ketolithocholic Acid 1.1991 2.5040 2.2866 0.0034 0.0034 0.0034
3-HYDROXY-2-METHYL-4-PYRONE 1.6783 1.1363 0.9666 0.3292 0.9277 0.9618
3?-Hydroxy-7 Ketolithocholic Acid 2.1563 1.8813 1.8238 0.0489 0.0482 0.0414
3-HYDROXYBENZOIC ACID 1.8581 1.8291 1.8007 0.2380 0.1618 0.1122
3-Indoleacrylic acid [M+H-H2O]+; AIF: CE0; MS2Dec 1.1323 0.4624 0.3844 1.1208 1.4367 1.4634
3-Ketocholanic Acid 1.9199 1.6222 1.8893 0.2459 0.1571 0.1656
3-METHYL-2-OXOBUTANOIC ACID 0.0890 0.1078 0.0863 4.5445 0.5867 0.5858
3-METHYLHISTAMINE 1.8172 1.7851 1.5191 0.2347 0.3003 0.3435
3-Methylhistidine 1.0068 0.7643 1.0242 0.7806 0.9304 1.4936
(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 0.7172 0.5646 0.5809 1.5326 1.2513 1.3534
(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 0.3091 0.2197 0.2541 2.0847 1.4563 1.6761
4-(2,5-Diethoxy-4-nitrophenyl)morpholine 2.2892 1.8078 1.7480 0.1285 0.0136 0.0129
4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-ol 2.0176 2.0597 1.9147 0.0020 0.0024 0.0036
4,4^-Sulfonyldiphenol NA 0.3368 0.2105 3.4105 0.0421 NA
4,6-Di-tert-butyl-m-cresol 1.5756 1.0593 1.4394 0.7015 0.5998 0.6244
4-Acetamidobutyric acid 2.3201 2.0031 0.5201 0.3347 0.3829 0.4391
4-ACETAMIDOPHENOL 2.1390 1.2687 1.8931 0.0464 0.1216 0.5313
4-AMINOBENZOIC ACID 1.8523 1.5063 1.4356 0.4208 0.3999 0.3851
4-AMINOBUTANOIC ACID 0.3884 0.3581 0.3499 1.3904 1.7606 1.7526
4-Aminohippuric acid; AIF; CE0; MS2Dec 0.9916 2.0436 1.2772 0.1307 1.2451 0.3118
4-Androstene-3,17-dione 1.8731 1.7696 1.7512 0.2965 0.0957 0.2139
4-Cholesten-3-one 2.3364 1.6678 1.9687 0.0084 0.0093 0.0094
4-(Dimethylamino)phenylthiocyanate 1.2394 0.7194 0.7146 1.1672 1.0312 1.1282
4-GUANIDINOBUTANOATE 0.6595 0.1592 0.1545 3.3028 0.8971 0.8269
4-Hexyloxyaniline 2.3962 1.7791 1.7070 0.0072 0.0585 0.0519
4-Hexylresorcinol 0.8509 0.8573 0.8936 1.9298 0.9381 0.5303
4-Hydroxy-6-methyl-2-pyrone 1.2735 1.6235 1.0701 0.4246 0.3456 1.2627
4-hydroxybenzaldehyde 0.3629 0.2004 2.4386 0.9981 NA NA
4-Hydroxybenzoylcholine 0.9733 1.1220 1.2600 0.9653 0.8126 0.8668
4-Hydroxyhippuric acid 2.6283 1.4230 1.0513 0.4460 0.0478 0.4035
4-HYDROXYPHENYL ACETIC ACID 2.2221 1.8710 1.7490 0.0728 0.0309 0.0542
4-Hydroxyquinoline 1.3739 0.2143 0.8123 0.1017 1.7803 1.7176
4-Methoxyaniline 0.9781 1.0334 2.5444 0.7580 0.3886 0.2974
4-Methyl-5-thiazoleethanol 0.7360 1.2233 1.9935 0.7360 0.7154 0.5957
4-Methylcoumarin 0.6412 1.4545 1.8486 0.4690 0.9630 0.6237
4-Methylpyrimidine 1.8627 1.7253 1.6409 0.2083 0.2827 0.2802
4-Nonylphenol 1.1730 1.2483 1.4365 0.9139 0.6147 0.6136
4-OHE2-1-N7Gua 1.9911 1.9182 1.9973 0.0499 0.0219 0.0216
4-Pyridoxic acid 1.4044 1.2296 1.1718 0.7633 0.6945 0.7363
4-Quinolinecarboxylic acid 2.3913 1.5209 1.4015 0.2680 0.2862 0.1320
(4R)-3-methylidene-4-[(E)-3-methyl-4-(4-methyl-5-oxooxolan-2-yl)but-2-enyl]oxolan-2-one 4.0913 0.9029 0.7098 0.0496 0.2298 0.0165
(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 1.9855 1.8573 1.8607 0.1012 0.0992 0.0961
(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 1.7398 1.4084 1.4314 0.4998 0.4604 0.4602
(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 2.2315 1.7680 1.9640 0.0173 0.0148 0.0044
(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 1.3908 1.3095 1.2775 0.6753 0.6739 0.6730
(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 2.3550 1.8839 1.7578 0.0012 0.0006 0.0014
(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 0.6509 0.7531 0.7937 1.2563 1.0266 1.5193
(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 2.0223 1.7970 2.0425 0.0200 0.0667 0.0515
(4R)-4-((3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 2.1499 1.9038 1.9429 0.0012 0.0010 0.0012
(4R)-4-((5S,7R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 2.2088 1.8287 1.9569 0.0024 0.0012 0.0021
(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 0.8954 0.8239 0.8606 1.2787 1.3934 0.7480
(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 2.6790 0.6517 0.5797 1.0688 0.7074 0.3133
5,6-Benzoflavone 0.6504 1.3992 0.9504 0.9706 0.5798 1.4496
5-AMINOLEVULINIC ACID 2.2228 1.9137 1.7879 0.0221 0.0488 0.0047
5-Aminovaleric acid betaine 1.8135 1.8070 1.7927 0.2182 0.1836 0.1850
5?-CHOLANIC ACID-3?_ 6?_7?-TRIOL 2.0497 1.7188 1.8856 0.1091 0.1119 0.1249
5?-CHOLANIC ACID-3?-OL-6_7-DIONE 2.2122 1.9904 1.7700 0.0053 0.0036 0.0184
5-Cholesten-3-beta-7-alpha-diol 0.9840 0.5231 0.5538 0.9192 1.2607 1.7591
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 0.7232 0.6874 0.9069 0.9648 1.3962 1.3216
5-hydroxyculmorin 1.6019 0.9400 1.2907 0.6888 0.8278 0.6509
5-HYDROXYINDOLE 1.7373 1.6953 1.0084 0.5846 0.3343 0.6401
5-Hydroxyindole-3-acetic acid 1.1547 0.9951 1.0332 0.9712 0.9538 0.8919
5-Hydroxyindoleacetic acid 0.7856 0.7360 0.7353 3.0531 0.3696 0.3204
5-methoxyindole-3-carbaldehyde 2.3131 0.9238 1.3677 0.1400 0.6400 0.6154
5-Methylcytosine 1.4114 1.5840 1.3178 0.3924 0.5231 0.7713
5-OHMe-Ur 0.7125 0.6129 0.7548 1.4879 1.5013 0.9306
5-OXO-D-PROLINE 0.6502 0.2697 0.3120 2.1435 1.1420 1.4826
5-S-Methylthioadenosine; LC-tDDA; CE30 0.4635 0.3832 0.4750 3.8999 0.3730 0.4055
5-VALEROLACTONE 2.1071 1.8448 1.9736 0.0153 0.0322 0.0270
6-Acetyl-1,1,2,4,4,7-hexamethyltetralin 0.5074 0.3797 0.4010 1.7017 1.4509 1.5594
6-beta-Hydroxycortisol 2.7549 1.8192 1.1943 0.0939 0.1251 0.0126
[6]-Gingerol 1.1025 1.2817 0.7565 1.2531 0.9806 0.6256
6-methoxyquinoline 1.4102 0.8912 1.2469 0.8463 0.8174 0.7880
6-Methylflavonol 1.8478 1.5467 1.5979 0.0048 0.0029 NA
6-Quinolinol 1.4370 1.2159 0.9072 0.7502 0.9428 0.7470
(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 0.6563 0.5990 0.6066 1.5073 1.2752 1.3556
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 2.6397 1.7198 1.6212 0.0105 0.0029 0.0059
7,8-dimethylalloxazine (lumichrome) 2.0276 1.7274 1.6099 0.2116 0.2106 0.2128
7-Diethylamino-4-methylcoumarin 2.3333 1.3553 1.2791 NA 0.0005 0.0319
7-Hydroxymitragynine 2.1982 1.8702 1.9312 0.0002 0.0000 0.0001
7-Methylguanine; LC-tDDA; CE20 0.7393 0.7004 1.7644 0.9581 0.9209 0.9169
7-Oxocholesterol 1.9532 1.7892 1.7085 0.2145 0.1749 0.1597
8-[3-oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid 2.2677 1.7469 1.9275 0.0234 0.0172 0.0173
8-Hydroxyquinoline 2.3190 1.7987 1.8455 0.0137 0.0197 0.0034
(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 0.6316 2.6810 2.4964 0.0226 0.0177 0.1507
9(10)-EpOME-[d4] 1.9377 1.5174 2.3793 0.0736 0.0337 0.0584
9-HODE 2.0910 1.8949 1.9473 0.0162 0.0286 0.0219
9-HOTrE 2.2406 1.8361 1.8397 0.0267 0.0267 0.0301
Acacetin 2.1903 1.6222 2.1428 0.0183 0.0114 0.0151
Acenapthylene 3.2817 1.0587 0.5585 0.3995 0.3572 0.3444
Acetaminophen 0.8289 0.7062 2.4494 0.8446 0.5934 0.5775
Acetaminophen glucuronide 0.9563 0.7675 1.8936 0.2893 0.8734 1.2198
Acetylcarnitine 1.4431 1.4111 1.4579 0.5659 0.5345 0.5876
Acetyl tributyl citrate 1.1711 1.1547 1.1357 0.9320 0.7857 0.8208
Adenine 2.0638 1.9341 1.9647 0.0163 0.0143 0.0067
Adenosine 1.8842 1.7838 1.8591 0.1977 0.1682 0.1069
Adenosine 5^-monophosphate 0.1179 0.1446 0.1614 2.3717 1.3963 1.8081
Adenosine_Diphosphate 0.3372 0.4544 0.1456 0.9029 2.8790 1.2809
Adenosine monophosphate (AMP) 0.0072 0.0091 0.0105 0.2498 2.9342 2.7891
Adipoyl-carnitine; LC-tDDA; CE10 2.9206 1.8995 0.7936 0.1318 0.1318 0.1226
Adipoyl-carnitine; LC-tDDA; CE20 0.0391 0.0411 0.0455 0.2150 2.8016 2.8578
Adipoyl-carnitine; LC-tDDA; CE40 0.4393 0.3615 0.8340 2.1342 1.0407 1.1904
Albuterol 1.4106 1.4781 1.6940 0.4049 0.4859 0.5264
Alliin; LC-tDDA; CE20 1.9447 1.1940 1.1111 0.7150 NA 0.0352
ALPHA-D-GLUCOSE 1-PHOSPHATE 0.0069 0.0250 0.0072 2.1753 1.7327 2.0528
alpha-Glutamyl-Tyrosine 1.2337 1.1188 0.8703 0.9792 0.9085 0.8895
alpha-Hederin 1.1268 0.5634 3.0986 NA 0.0704 0.1408
alpha-Linolenoyl Ethanolamide 2.1648 1.7591 1.8964 0.0418 0.0688 0.0691
alpha-TOCHOPHERYL ACETATE 1.8801 2.0135 2.0990 0.0008 0.0016 0.0050
AM580 2.0026 1.8920 2.0221 0.0274 0.0236 0.0323
Anabasamine 3.7242 1.1193 0.8720 0.1828 0.0710 0.0307
ANDROSTERONE 2.7268 1.7398 0.7151 0.3569 0.3778 0.0836
Aniline 0.0270 0.0931 0.1653 0.2114 2.7574 2.7457
Aniline; AIF; CE30; CorrDec 0.0577 0.0726 0.1113 2.0507 1.8449 1.8629
ANTHRANILATE 0.1182 0.5518 0.2438 1.0272 3.3653 0.6937
Arachidonoyl-carnitine; LC-tDDA; CE30 0.2978 0.2257 0.2282 2.1376 1.4299 1.6808
Arachidonoyl Ethanolamide 1.9016 1.4613 1.6426 0.3203 0.3345 0.3397
Aspartate 0.4441 0.3681 0.3664 1.5081 1.7399 1.5735
ASP-PHE 2.2005 1.3949 1.3812 0.2789 0.3582 0.3863
Atenolol 1.5534 1.5893 2.5742 0.0070 0.0825 0.1935
Atenolol acid 2.3469 1.1146 2.4272 0.0641 0.0233 0.0240
Atractylenolide III 2.2174 1.9860 0.9767 0.2376 0.4317 0.1506
Atrazine-desethyl 0.2113 0.5151 0.2989 2.1479 1.3148 1.5120
Azacyclotridecan-2-one 1.1067 1.5378 1.3417 0.6845 0.4218 0.9075
Azelaic acid 2.3826 1.6365 1.8224 0.0260 0.0468 0.0856
Baicalin 1.1042 1.4009 1.4397 0.9360 0.5530 0.5662
BENZALDEHYDE 0.5180 0.0992 0.4193 0.0571 2.4981 2.4083
Benzoic acid 1.0051 0.9882 0.8962 1.0987 1.0089 1.0030
Benzoylecgonine 1.3296 1.5924 1.4041 0.6977 0.4731 0.5030
Benzyl-butyl-phthalate 0.5405 1.3483 0.4270 1.5603 0.9272 1.1968
beta-Alanine 0.6763 0.4841 0.4954 0.2229 2.1400 1.9813
BETAINE 0.7784 0.5953 0.7166 0.8329 1.6374 1.4394
Betaine; CE30 0.3273 1.0773 0.6795 1.3354 1.0552 1.5253
Bilirubin 1.7186 1.2355 1.2464 0.6481 0.5861 0.5653
Biliverdin 0.4562 0.2726 0.5771 1.5298 1.6918 1.4725
Biotin 2.0092 1.5600 1.6896 0.2709 0.2482 0.2222
Bis[2-(2-butoxyethoxy)ethyl] hexandioate 2.4781 0.7424 0.7694 NA NA 0.0100
Bis(2-ethylhexyl)phosphate NA 1.4692 0.5013 0.4379 1.5915 NA
Bufalin 1.8464 1.1555 1.5759 0.7484 0.2133 0.4606
Buspirone 2.0507 2.2502 1.3451 0.1179 0.0805 0.1557
BUTANAL 0.7127 0.7016 0.6238 1.4733 1.3024 1.1863
Butyryl-carnitine; AIF; CE10; CorrDec 0.4583 0.2921 0.3320 2.1993 1.3410 1.3772
C16 Lactosyl Ceramide (d18:1/16:0) 0.6753 0.5467 0.3052 2.6048 1.0472 0.8208
C17_Sphingosine 1.1100 0.7893 0.7655 1.1378 1.1374 1.0601
CAFFEINE 0.8135 1.3323 2.0717 0.7466 0.5604 0.4754
Caffeoylcholine 1.0520 0.6790 0.8466 1.3701 0.9877 1.0645
CARNITINE 0.1823 0.1921 0.1793 1.9186 1.7613 1.7664
CARVONE 3.4255 1.4045 0.7367 0.0606 0.2123 0.1605
Catechol 0.0289 0.4982 1.1913 1.0253 0.7148 2.5415
Ceramide (d18:1/16:0) 1.6006 1.1455 1.2845 0.6317 0.6812 0.6565
Ceramide (d18:1/18:0) 0.4886 0.3638 0.4703 1.6062 1.5832 1.4880
Ceratodictyol 2.1747 1.7640 2.0494 0.0061 0.0008 0.0051
Cerebroside 0.5257 0.5066 0.4187 1.7261 2.1929 0.6300
Cetirizine 1.8397 1.1527 1.8397 0.1145 0.0534 NA
CHOLATE 2.2843 1.7966 1.8685 0.0248 0.0138 0.0121
Cholest-4,6-Dien-3-One 1.1889 1.0814 1.8980 0.6362 0.6470 0.5485
Cholesterol 0.8396 0.1545 1.3366 0.6665 0.3705 2.6323
Cholic acid 1.5177 1.3351 1.3822 0.5860 0.5925 0.5864
CHOLINE 0.5995 0.6524 0.6100 1.3834 1.3677 1.3869
Chrysoeriol 2.2097 1.8963 1.7592 0.0422 0.0841 0.0085
C.I. Basic Red 9 1.9847 1.0517 1.6034 0.3218 NA 0.0383
CINNAMIC ACID 2.4534 1.7329 1.7672 0.0161 0.0086 0.0218
Citalopram 3.1117 1.4571 1.1462 0.1333 0.0728 0.0790
Citrinin 2.3021 2.1393 1.3745 0.0977 0.0540 0.0323
Coniferaldehyde 2.0332 1.6304 1.7402 0.3221 0.1286 0.1455
Corticosterone 0.3502 0.0502 0.0470 2.0350 1.8962 1.6214
Cortisone 3.3965 1.0893 1.2705 0.0407 0.0958 0.1073
(+)-Costunolide 0.4624 0.4491 0.3319 1.7914 1.4748 1.4904
Cotinine 1.8715 1.4875 2.1798 0.1033 0.2449 0.1130
Coumaric acid (isomer of 189, 194) 0.8806 0.9156 0.5696 1.3034 1.8101 0.5207
COUMARIN 0.5022 0.3805 0.3905 1.6664 1.5574 1.5030
CREATINE 0.2307 0.2791 0.2470 1.8437 1.7060 1.6936
CREATININE 0.2000 2.8774 1.5548 0.2742 0.5161 0.5774
Crystal violet 2.3119 1.8486 1.8245 0.0058 0.0032 0.0059
Cucurbitacin I 1.7837 1.5859 1.6169 NA 0.0099 0.0035
Cyclo(Leu-Pro) 1.8240 1.7510 1.3710 0.3191 0.4252 0.3098
Cysteine 1.0435 1.6198 0.7826 0.4671 1.2376 0.8493
Cysteinylglycine 0.0205 0.0327 0.1074 2.3330 1.7907 1.7156
CYTOSINE 1.2223 0.9249 1.5147 0.7098 0.6194 1.0089
Daidzein 1.7433 1.8643 1.7782 0.2120 0.2118 0.1905
Daidzin 0.0177 0.0105 0.0207 0.2586 2.9159 2.7766
D-beta-Homophenylalanine 0.9959 0.6784 0.8586 1.2728 1.1755 1.0188
Decaethylene glycol 1.7935 1.2892 1.4866 0.5662 0.4309 0.4336
DECANOYLCARNITINE 2.3159 0.6976 1.9699 0.0053 0.0113 NA
Decanoyl-L-carnitine D3 1.0214 0.9766 0.9481 1.0730 1.0212 0.9596
DEET 2.0367 1.5765 1.9501 0.0728 0.1681 0.1959
Deethylatrazine 0.8688 0.5576 0.5500 1.2448 1.8236 0.9552
Dehydrocorydaline 2.1230 1.9721 1.8282 0.0421 0.0169 0.0177
Dehydrophytosphingosine (not validated, isomer of 1679) 2.2704 1.7167 1.8548 0.0703 0.0509 0.0370
Dehydrosalsolidine 2.0446 2.1004 1.8212 0.0155 0.0053 0.0130
delta4-Dafachronic acid 2.0979 1.7860 2.0428 0.0468 0.0163 0.0102
delta-Aminolevulinic acid 0.9042 0.4119 2.1595 0.6473 0.2785 1.5986
DEOXYCARNITINE 1.7284 1.6630 1.5850 0.3374 0.3016 0.3846
DEOXYCHOLATE 1.9097 1.6787 1.6626 0.2792 0.2299 0.2399
deoxycholic acid 2.2855 1.8183 1.8103 0.0300 0.0275 0.0283
Deoxykhivorin 2.3354 1.6336 2.0083 0.0101 0.0064 0.0061
DEP_178.1226_15.3 1.2765 1.3921 1.1998 0.5055 0.9149 0.7112
DErySphingosine 0.3625 0.3577 0.6497 0.9620 1.9098 1.7583
DG(20:4(5Z,8Z,11Z,14Z)/0:0/20:4(5Z,8Z,11Z,14Z)) (d5) 1.3235 0.9324 0.8821 0.9133 1.0379 0.9108
DG(20:5/0:0/20:5) (d5) 0.3653 0.3600 0.7100 1.5442 1.4081 1.6124
dG-C8-4-CA 0.0050 0.0263 0.0155 2.3633 1.8926 1.6973
D-(+)-Glucosamine 2.0627 1.5466 1.5971 0.3045 0.1201 0.3689
Diaveridine 1.5721 0.6842 1.7273 0.4545 0.7296 0.8323
Diazepam 4.1215 0.5193 0.3425 0.3204 0.1105 0.5856
Dibucaine 3.3765 0.7664 1.2769 0.2492 0.1103 0.2207
dibutyladipate 1.0880 1.1394 1.4919 0.7757 0.9192 0.5858
Dibutylphthalate 0.9066 1.1809 0.7430 1.3685 0.3011 1.4999
Dicyclohexylurea 1.4640 1.0505 0.5231 1.3383 1.0171 0.6070
Diethyl-phthalate 1.0763 0.7945 0.9159 1.1498 1.0606 1.0029
Diethyltoluamide 1.5755 1.4747 1.6745 0.5584 0.2908 0.4261
Dihydrobiopterin 0.6877 0.4987 0.5533 1.7279 1.4792 1.0532
Diisobutyl phthalate 1.1341 0.5245 2.4253 0.9100 0.2464 0.7597
Dimethyl sulfoxide 1.6753 1.0151 1.3338 0.9661 0.5287 0.4809
Dimethyl??sulfoxide 0.9661 1.0614 0.9692 0.7846 1.5979 0.6208
dimethyl(tetradecyl)amine 1.3963 1.1835 1.1197 0.4761 0.8364 0.9880
Di-n-butyl phthalate 1.3071 1.1466 1.2133 0.7100 0.7554 0.8675
dioctylamine NA NA 2.4897 0.7788 0.1180 0.6136
Dioctyl Phthalate 1.3291 1.6615 1.4791 0.3123 0.5010 0.7171
Diosgenin 2.7013 1.2347 1.9047 0.0606 0.0408 0.0579
Disulfiram 1.6364 0.6033 1.6788 0.0785 0.9678 1.0352
Divarinol 1.5844 2.3148 1.5652 0.1374 0.3290 0.0692
DL-Coniine 0.4019 0.4498 0.2626 3.6230 0.5273 0.7355
Docosahexaenoic acid 0.3697 0.2727 0.3369 1.8277 1.4755 1.7175
Dodecanedioic acid 1.4711 1.1086 0.7341 1.1872 0.8287 0.6702
DodeDecanoyl-L-carnitine D3 1.1349 1.0762 1.0719 0.9502 0.8615 0.9052
Dodemorph 0.8476 0.7547 0.7556 1.3373 1.1737 1.1311
Dothiepin 1.9489 2.2890 1.5194 0.0488 0.1613 0.0325
D-ribo-Phytosphingosine 2.2878 1.6591 1.8012 0.0877 0.0800 0.0842
Dropropizine 2.2485 1.9629 1.7842 0.0020 0.0017 0.0006
D-sphingosine 1.4507 0.7889 1.5935 1.1883 0.4828 0.4958
(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 2.3088 1.8021 1.8311 0.0224 0.0151 0.0205
Ecgonine 0.5851 0.5556 0.5426 1.4740 1.3223 1.5204
Ecgonine-methyl-ester (EME) 0.7663 1.7338 0.5892 0.7647 1.1816 0.9643
ELAIDIC ACID 0.8404 0.6242 0.6872 1.7747 1.5664 0.5071
Enterolactone 2.0047 2.0284 1.8958 0.0293 0.0213 0.0205
Epigallocatechin 0.0074 0.0220 0.0236 1.8655 1.8623 2.2192
Equol 0.1746 1.0357 0.2977 1.4400 1.5071 1.5448
Ergothioneine; LC-tDDA; CE30 0.1001 0.0736 0.1219 1.9044 1.8318 1.9683
Erucamide 0.9583 1.0371 0.8908 1.1225 1.0111 0.9802
Estriol 2.8721 0.3887 1.2542 NA 0.1583 0.3267
Estrone 2.2904 1.8588 1.7818 0.0592 0.0046 0.0053
Ethoxyquin 0.9949 0.8763 0.2066 1.1977 0.2143 2.5102
Ethylparaben 2.1909 1.7388 1.9605 0.0505 0.0516 0.0077
Ethylrhoeagenine 0.8603 1.3306 1.1335 1.1580 0.7428 0.7747
Etilefrine 0.0104 0.0311 0.0115 2.1417 2.0188 1.7864
Exemestane 2.3343 1.7926 1.8407 0.0190 0.0029 0.0106
FA 18:2+O 1.8115 1.1820 2.9378 0.0150 0.0222 0.0315
FA 18:3+1O 2.7766 1.6053 1.5416 0.0244 0.0189 0.0332
Fenpropimorph 0.8407 1.2212 0.6345 0.9481 1.1172 1.2383
FERULATE 2.1508 2.0003 1.7764 0.0655 0.0032 0.0037
FERULIC ACID 2.3203 1.7246 1.9183 0.0170 0.0111 0.0087
Feruloylcholine 2.7017 1.1676 1.4451 0.3206 0.2357 0.1293
Flavin??adenine??dinucleotide 0.0021 0.0017 0.0023 0.2580 2.8118 2.9241
Flavone base + 3O, 2MeO, O-guaiacylglycerol 1.8320 2.1109 2.0378 0.0095 0.0023 0.0074
Flufenacet ESA 2.1357 2.0002 1.8557 0.0031 0.0034 0.0018
Flumequine 2.4191 1.6329 1.6106 0.1808 0.1128 0.0438
Folic acid 0.1197 0.0577 0.0985 2.2589 1.3821 2.0832
Formononetin 1.6303 1.7921 1.9313 0.1916 0.2150 0.2398
Gabapentin 1.1050 0.9122 0.7806 2.1489 0.5878 0.4655
Galaxolidone 2.5378 1.9086 1.5297 0.0043 0.0051 0.0145
GAMMA-CAPROLACTONE 0.9605 0.7367 0.3319 1.3413 1.0909 1.5386
gamma-Dodecalactone 0.7623 0.5692 0.6263 1.5336 1.3006 1.2079
gamma-Glutamylleucine 1.8931 1.4436 1.4838 0.4320 0.3825 0.3650
gamma-Glutamyltyrosine 0.4367 0.3913 0.4181 2.3108 0.4289 2.0141
gamma-Undecalactone 1.1150 0.9609 0.8218 1.2263 1.0363 0.8396
Genistein 2.0164 1.8436 1.7428 0.1310 0.1656 0.1005
??-Gentiobiose 0.3323 1.2394 1.2466 1.1563 0.9455 1.0799
Gentisyl alcohol 1.3661 1.5804 1.0060 0.9315 0.9464 0.1696
Glutamate 0.3275 0.2903 0.2938 1.9440 1.6238 1.5206
Glutamic acid 0.3457 0.3596 0.3727 1.6258 1.6202 1.6760
Glutamic acid gamma methyl ester 0.3466 1.4873 1.6853 1.1504 0.5549 0.7755
Glutamine 0.4748 0.4089 0.4535 1.0003 0.7211 2.9413
Glutaryl-carnitine; AIF; CE10; MS2Dec 1.5487 0.4183 1.3518 1.1831 0.6429 0.8551
Glutaryl-carnitine; AIF; CE30; CorrDec 0.1356 0.1287 0.1213 1.9762 1.7686 1.8696
Glutathione oxidized 0.0120 0.0244 0.0173 2.2189 1.9266 1.8008
Glutathione (reduced) 0.0031 0.0083 0.0065 2.3286 1.7468 1.9067
GLYCEROL-MYRISTATE 1.3340 0.8481 0.8179 NA NA NA
Glyceryl trioleate 0.0156 0.1664 0.3839 0.1386 1.5341 3.7614
GLYCINE 0.4649 0.1547 0.9939 0.4828 2.0516 1.8521
Glycitein 1.9954 1.7473 1.9465 0.1144 0.1029 0.0936
GLYCOCHENODEOXYCHOLATE 2.5024 1.0586 2.2467 0.0311 0.0246 0.1366
GLYCOCHENODEOXYCHOLIC ACID 1.7067 2.4040 1.3456 0.1485 0.1354 0.2598
Glycochenodeoxycholic acid; LC-tDDA; CE20 2.1544 1.7599 1.8649 0.0597 0.0813 0.0798
Glycochenodeoxycholic acid; LC-tDDA; CE40 1.9304 1.7473 2.1050 0.0858 0.0948 0.0369
Glycocholic Acid 1.2535 2.4213 1.9341 0.1758 0.1386 0.0767
Glycocyamine 0.3628 0.7323 0.7313 1.7602 1.6462 0.7673
Glycodeoxycholic acid 2.0467 1.7749 1.8966 0.1199 0.0950 0.0669
Glycohyocholic acid 2.3278 1.8986 1.7712 0.0003 0.0005 0.0017
Glycolithocholic acid 1.0675 1.5058 2.0898 0.5694 0.2607 0.5068
glycoursodeoxycholic acid 1.6443 2.1308 2.0525 0.0298 0.0367 0.1059
Glycylleucine 1.3269 1.0455 1.0870 0.9294 0.8001 0.8110
Guanine 2.0363 1.8704 1.9576 0.0420 0.0476 0.0462
Guanosine 1.8037 1.6862 1.7853 0.2362 0.2466 0.2420
h_128_methyl_1_testosterone 0.2211 0.8141 0.8844 2.0704 1.0553 0.9548
h_315_oxymetholone_m2 0.1874 0.1828 0.1653 1.9842 1.6884 1.7919
h_52_drostanolone-m 0.0280 0.0214 0.0171 2.2113 1.7776 1.9446
h_60_epimethendiol 0.0943 0.0125 0.0157 2.3393 1.8376 1.7006
Heliotrine N-oxide 1.0156 0.7407 1.2208 0.9656 0.9055 1.1518
Heneicosanoic acid 1.7254 0.8727 1.3682 NA NA 0.0338
Heptadecanoyl Ethanolamide 1.4436 1.0639 1.1073 0.9058 0.8005 0.6788
Hetisine 1.5035 1.2809 1.1314 0.7277 0.6319 0.7246
Hexaethylene glycol 0.7899 0.7148 0.6935 1.3468 1.2791 1.1758
Hexanoyl-carnitine; AIF; CE30; CorrDec 1.2836 0.8591 0.9286 1.0279 0.9812 0.9196
HEXANOYLGLYCINE 0.0134 0.0132 0.0251 2.1112 1.9569 1.8802
Hexanoyl-L-Carnitine 2.1679 0.7333 0.9309 0.1084 0.4846 1.5749
Hexylamine 2.4963 0.4044 0.1406 0.9563 1.2204 0.7820
HIPPURATE 0.1554 0.2705 0.1175 2.2806 1.7294 1.4465
Hippuric acid 1.0669 0.8920 1.0735 0.9415 0.7474 1.2787
Histidine 2.5610 1.5241 1.7277 0.0192 0.0965 0.0715
HYDROXYPHENYLLACTIC ACID 2.0479 1.6309 2.0852 0.0845 0.0747 0.0768
Hydroxyzine 0.9416 2.3865 1.4496 0.1025 0.1198 NA
hyocholic acid 1.9957 1.8834 1.8340 0.0971 0.0965 0.0933
hypericin 1.0001 1.1123 0.8423 1.3062 1.0944 0.6447
Hypoxanthine 0.1819 0.0549 0.0270 0.3166 2.4948 2.9248
Ibuprofen 2.2237 1.6069 2.0203 0.0728 0.0415 0.0347
Imidocarb 1.1713 0.7393 0.7196 1.2246 0.9857 1.1595
INDOLE 0.0641 0.2807 0.0426 2.7146 0.4785 2.4195
Indole-3-acetyl-L-alanine 0.3848 0.5444 0.7268 1.6076 1.3739 1.3625
Indole-3-carbinol 1.7630 1.8757 1.5871 0.2075 0.1266 0.4401
INDOLE-3-ETHANOL 2.4844 1.6530 1.7456 0.0691 0.0447 0.0032
INDOLEACETALDEHYDE 1.2220 1.3020 0.7981 0.8901 0.7227 1.0651
INDOLEACETIC ACID 2.0741 1.9754 1.7912 0.0512 0.0639 0.0442
INDOLELACTIC ACID 1.1611 1.2361 0.8677 0.7317 1.0050 0.9985
INDOLEPROPIONIC ACID 2.0775 1.6922 1.7846 0.1941 0.1864 0.0652
Indoline 0.8527 0.7060 0.7249 1.2914 1.1959 1.2292
Inosine 0.7222 0.7047 0.7148 1.3358 1.2561 1.2664
Intermedine N-oxide 0.1322 0.1383 0.1241 2.1138 1.7703 1.7214
Isobutyryl-carnitine; LC-tDDA; CE10 0.8375 2.6924 0.8541 1.1291 0.1825 0.3044
isochromophilone VI 0.1351 0.1113 0.5659 4.4675 0.3005 0.4198
Isoleucine 0.3371 0.3112 0.2727 0.1860 2.7292 2.1639
Isophorone 2.2850 1.7824 1.8149 0.0126 0.0863 0.0187
Isorhynchophylline 1.2174 1.3762 0.7524 0.9816 0.9085 0.7639
ISOVALERYLGLYCINE 1.0825 0.7682 0.7952 0.5368 1.2439 1.5734
IS_PHENYLALANINE-2,3,4,5,6-D5 0.3523 0.1641 1.8693 0.0370 1.7476 1.8298
IS_TRYPTOPHAN-2,4,5,6,7-D5 1.0717 0.8671 0.8572 1.1711 1.0281 1.0048
Ketamine 2.4495 1.1350 0.4656 1.3678 0.2813 0.3007
Kynurenic acid 1.3496 1.0286 0.9322 0.0907 1.4279 1.1710
Kynurenine 0.1374 0.1268 0.1112 0.0564 2.8205 2.7477
LACTULOSE 0.8275 0.2738 0.8355 1.3842 1.3260 1.3530
L-Arginine 2.0268 1.7372 1.7309 0.1770 0.1705 0.1577
Lauramidopropyl betaine 1.0354 0.7676 0.7673 1.3520 1.0448 1.0328
Lauric isopropanolamide 2.2871 1.7955 1.8893 0.0022 0.0012 0.0247
Laurocapram 1.2082 1.0549 1.0976 1.0034 0.7956 0.8403
LAUROYLCARNITINE 1.9647 1.8153 1.5814 0.1610 0.2192 0.2584
Lauryl diethanolamide 1.4160 1.2588 1.3085 0.6093 0.7184 0.6890
Lauryldiethanolamine 1.0494 0.8875 1.1009 1.0987 0.9153 0.9481
Lauryldimethylamine Oxide 4.1695 0.3177 0.5030 0.5787 0.1447 0.2863
L-beta-Homoisoleucine 0.4457 0.3547 0.2315 1.9067 1.5662 1.4952
L-beta-Homoleucine 0.9821 0.9624 0.8626 1.0128 1.1508 1.0294
Leucine 0.4372 0.3478 0.3543 1.6805 1.5897 1.5905
Leucine_Enkephalin 1.1345 0.8957 0.9377 1.0284 1.0300 0.9736
Leucyl-Alanine; LC-tDDA; CE40 1.6916 1.2916 1.1484 0.6868 0.6207 0.5609
Leucyl-leucine; LC-tDDA; CE30 2.2197 1.6755 1.5194 0.1858 0.2004 0.1992
Leucyl-leucine; LC-tDDA; CE40 1.8499 1.3950 1.4443 0.5296 0.4525 0.3286
L-Glutamic acid 0.0847 0.1135 0.1502 1.4912 2.8450 1.3154
L-Glutamine 0.3068 1.2134 0.7152 1.0464 0.6255 2.0928
L-Histidine 0.0764 0.0266 0.0747 2.0450 2.0170 1.7603
Lidocaine-N-Oxide 2.2743 1.9205 1.8035 0.0005 0.0007 0.0006
Linoleic acid 2.1202 1.7265 1.8896 0.0810 0.0977 0.0849
LINOLENIC ACID 1.0682 0.7868 0.7107 0.3250 2.8325 0.2768
Linoleoyl Ethanolamide 2.2327 1.6951 1.7873 0.0946 0.0958 0.0945
Linoleyl-carnitine; AIF; CE30; CorrDec 1.9568 1.5268 1.8610 0.2698 0.1333 0.2523
Linoleyl-carnitine; LC-tDDA; CE20 0.5479 0.6689 0.6427 1.3600 1.6816 1.0990
Liquiritigenin 2.0934 1.9303 1.9047 0.0239 0.0265 0.0211
lithocholic acid 1.8020 1.6246 1.5642 0.0029 0.0062 NA
Loliolide 1.3845 1.2296 1.1702 0.8000 0.6898 0.7258
LPC 16:0 0.3432 0.2516 0.2479 1.7323 1.7556 1.6694
LPC 18:1 0.0830 0.0685 0.0722 2.1280 1.7917 1.8566
LPC 18:2 0.9280 0.7215 0.7150 1.2707 1.1383 1.2266
LPC 18:3 0.4625 0.2287 0.3432 1.9620 1.5466 1.4569
LPE 18:1 1.0410 0.8025 0.8585 1.1857 1.0572 1.0550
LPE 18:2 0.5189 0.4356 0.4387 1.6963 1.5150 1.3955
LPE 18:3 0.8489 0.8165 0.5442 1.5072 0.9188 1.3644
L-Phenylalanine 1.0650 0.6838 0.6255 1.3195 1.1687 1.1375
L-Proline 0.0393 0.0339 0.0255 2.0343 2.2547 1.6123
L-Thyroxine 0.3427 0.4880 0.6760 1.0216 1.4450 2.0267
L-Tryptophan 0.3156 0.2248 0.1533 0.1020 3.1094 2.0949
Luteolin-7-O-glucoside 1.2437 1.0152 0.0761 NA 1.3959 1.2690
Lycopsamine 0.8470 1.7597 1.2092 0.5789 1.0068 0.5984
Lysine 2.3159 1.5577 1.8470 0.0631 0.0930 0.1233
Lysine; LC-tDDA; CE40 0.3364 0.2441 0.5000 1.7525 1.6517 1.5152
LysoPC(0:0/18:0) 0.2833 0.2882 0.2510 1.7519 1.9698 1.4559
MAG 1.4704 1.2220 1.2318 0.9018 0.6027 0.5712
Magnolol 2.3891 1.6817 1.8352 0.0548 0.0126 0.0266
Maltol 1.7580 1.4236 1.6142 0.4220 0.4791 0.3030
MALTOTRIOSE 0.1222 0.0744 0.0782 1.7507 1.7815 2.1931
m-Cumenyl methylcarbamate 1.2987 2.5905 1.1699 0.4814 0.0669 0.3926
Mefenamic acid 0.0829 0.7267 NA 1.4771 1.3902 1.3231
Melezitose 0.1652 0.2483 0.1648 1.6185 1.8057 1.9975
Meperidine 2.5129 1.6877 1.7917 0.0019 0.0045 0.0013
Methionine 2.3891 1.3509 1.5373 0.1348 0.3815 0.2065
Methylimidazoleacetic acid; LC-tDDA; CE30 2.0863 1.9518 1.8921 0.0192 0.0254 0.0253
METHYL INDOLE-3-ACETATE 0.2777 0.2241 0.1278 0.1780 3.1266 2.0658
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 0.0682 0.0413 0.0513 2.1435 1.7597 1.9360
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 0.0815 0.1234 0.1743 2.1249 1.7721 1.7237
Methyltestosterone 0.8192 0.6166 0.6234 1.4300 1.3420 1.1687
Methylthioadenosine 1.1721 1.0294 0.9628 0.1538 1.3449 1.3370
Methyl trans-styryl ketone 0.7571 0.7672 1.2885 1.5795 0.3091 1.2986
Methyltyrosinate 1.3693 0.7385 1.1905 1.8950 0.3046 0.5021
MMV028694 2.4925 1.8280 1.3794 0.0112 0.2860 0.0028
MMV688469 0.3330 0.2442 0.2061 1.9914 1.5051 1.7202
MMV688990 0.9145 0.3955 0.5412 1.5365 1.2978 1.3145
Mono-iso-butyl phthalate 1.0111 0.8270 0.8917 1.0034 0.9688 1.2980
Monoolein 2.3180 1.4799 1.6811 0.2380 0.1553 0.1277
Morphine 2.4323 1.8304 1.6634 0.0105 0.0262 0.0371
Morphine_3_Glucuronide 0.1261 0.0937 0.0128 5.3210 0.1912 0.2552
Myristamidopropyl betaine 1.0420 0.7909 0.9014 1.1669 1.1169 0.9820
Myristoyl-carnitine; LC-tDDA; CE20 2.2199 1.2933 0.9602 0.7284 0.4473 0.3509
Myristoyl-carnitine; LC-tDDA; CE30 1.8106 1.2815 1.3770 0.5709 0.5081 0.4518
N-[1,3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide 0.0338 0.0401 0.0368 2.3315 1.6501 1.9076
N1-Methylguanosine; LC-tDDA; CE40 1.0833 0.9177 1.1019 1.1113 0.8695 0.9162
N2,N2-Dimethylguanosine 1.0944 0.8726 0.8458 0.1471 1.8845 1.1556
N2_N2-Dimethylguanosine 1.1597 0.9257 0.9052 2.3286 0.3803 0.3005
N-(2-Phenylethyl)acetamide 2.4168 1.8252 1.7187 0.0141 0.0211 0.0041
N6-Isopentenyladenosine 0.5438 0.5591 0.4637 1.5027 1.5336 1.3972
N6-Me-Adenosine 0.8410 0.8657 3.3646 0.0110 0.1660 0.7517
N6-Methyl-lysine; AIF; CE0; CorrDec 1.9353 1.5045 1.7076 0.3378 0.1785 0.3362
N6,N6-dimethyllysine 0.6070 1.4846 1.0236 1.4720 0.5310 0.8818
N6-Succinyladenosine; AIF; CE0; MS2Dec 0.0528 0.0301 0.0427 4.2629 0.7945 0.8171
N6-Succinyladenosine; AIF; CE30; MS2Dec 0.0236 0.0111 0.0121 0.0027 3.1303 2.8202
N6-Threonylcarbamoyladenosine 0.6400 0.5717 0.6088 0.1838 2.0315 1.9642
N7-Et-G 0.0263 0.1049 0.0775 4.7503 0.4875 0.5535
N8-Acetylspermidine 2.1039 1.9980 1.7541 0.0271 0.0211 0.0958
N-Acetyl-5-hydroxytryptamine 0.7052 0.5204 0.6604 1.3495 1.0638 1.7008
N-ACETYL-ASPARTIC ACID 2.0843 1.5344 1.3549 0.3747 0.1712 0.4805
N-Acetyl-Asp-Glu 1.2754 2.0148 1.8340 0.3312 0.2481 0.2965
N-Acetylcarnosine 2.0261 1.6900 1.6723 0.0788 0.3188 0.2139
N-Acetyl-cysteine; LC-tDDA; CE10 0.2000 3.0000 0.2200 0.1400 0.1600 2.2800
N-Acetyl-cysteine; LC-tDDA; CE20 0.6216 0.8879 0.3647 1.0148 1.3605 1.7505
N-Acetylcytidine 1.7495 1.2252 1.4443 0.0660 1.3823 0.1327
N-ACETYLGALACTOSAMINE 1.5879 1.6936 1.5211 0.4290 0.3846 0.3837
N-Acetylglutamic acid 1.3223 0.8915 1.0935 0.9315 0.9358 0.8253
N-Acetyl-leucine; LC-tDDA; CE20 1.4126 0.8986 1.3425 0.9882 0.7668 0.5912
N-Acetylmuramic Acid 2.0664 1.8945 1.8663 0.0788 0.0256 0.0684
N-Acetylphenylalanine 0.9052 0.5480 0.7031 1.3995 1.2652 1.1790
N-acetyl putrescine 2.0416 1.9438 1.9698 0.0213 0.0166 0.0068
N-Acetyl-tryptophan; LC-tDDA; CE40 1.3860 1.2449 1.1608 0.8325 0.7016 0.6742
N-Acetyl-tyrosine; LC-tDDA; CE20 1.8960 1.4154 0.4027 0.0528 1.0125 1.2207
Nadolol 2.0170 1.6667 1.5927 0.2747 0.1686 0.2804
NALOXONE 2.1998 1.8572 1.9211 0.0078 0.0108 0.0033
Naltrexone 2.0175 2.4485 0.7120 0.5829 0.0087 0.2304
Naphthalene 2.3380 1.4936 1.9521 0.0896 0.0616 0.0651
Naproxen 0.9765 NA 0.8004 0.9405 NA 1.2826
N-C18:0 Phytoceramide 2.1402 1.9241 1.9206 0.0017 0.0036 0.0097
NCGC00015088-09_C12H14N2O_N-[2-(1H-Indol-3-yl)ethyl]acetamide 2.0099 1.8376 2.0638 0.0199 0.0355 0.0333
NCGC00142553-05!5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one [IIN-based on: CCMSLIB00000848562] 0.7241 1.5786 0.3372 1.4659 0.9363 0.9579
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 0.5122 0.2330 0.2218 1.9193 1.6945 1.4193
NCGC00169827-03!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid [IIN-based on: CCMSLIB00000847643] 3.2166 0.8002 1.4723 0.2327 0.1343 0.1439
NCGC00169961-02!4-hydroxy-3-[(2E,6E)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid [IIN-based on: CCMSLIB00000847074] 1.6280 0.6607 2.3787 0.5668 0.3805 0.3853
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 0.0688 1.2734 1.2459 0.0115 0.9270 2.4734
NCGC00180676-03_C20H36O3_1-Naphthalenepentanoic acid, decahydro-2-hydroxy-beta,2,5,5,8a-pentamethyl-, (betaS,1R,2R,8aS)- 0.7484 0.5705 0.7192 1.5051 1.3801 1.0767
NCGC00336197-02!(1E,4E)-1,5-bis(4-methoxyphenyl)penta-1,4-dien-3-one [IIN-based on: CCMSLIB00000847435] 0.6702 0.9452 1.2533 1.1749 1.5292 0.4271
NCGC00380283-01!4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoic acid 1.4027 1.1341 1.2245 0.8425 0.7089 0.6872
NCGC00380823-01!2-(14-methylpentadecanoylamino)-3-phenylpropanoic acid [IIN-based: Match] 0.4344 0.3296 0.3469 1.8352 1.5914 1.4625
NCGC00380823-01!2-(14-methylpentadecanoylamino)-3-phenylpropanoic acid [IIN-based on: CCMSLIB00000845077] 0.9321 0.8852 1.0655 1.3046 0.9854 0.8273
NCGC00380830-01!methyl 2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoate [IIN-based on: CCMSLIB00000845070] 0.9105 0.5586 2.2191 0.3302 0.9938 0.9877
NCGC00380990-01!(2E,4E)-12-hydroxy-13-(hydroxymethyl)-14-methoxy-3,5,7-trimethyl-14-oxotetradeca-2,4-dienoic acid 0.9474 2.6426 0.3272 NA 0.0827 NA
NCGC00381364-01!3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione 1.6086 1.0628 0.7671 0.8089 0.9707 0.7818
NCGC00381425-01!8-hydroxy-8-(3-octyloxiran-2-yl)octanoic acid [IIN-based on: CCMSLIB00000846585] 2.1866 1.9596 1.8523 0.0003 0.0007 0.0005
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] 1.4303 1.4681 0.0674 NA 1.0343 NA
NCGC00384643-01_C20H32O2_(2E)-3-Methyl-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]-2-pentenoic acid 0.3517 0.3151 0.2728 2.2388 1.5445 1.2771
NCGC00384702-01!(2Z,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid [IIN-based: Match] 0.7826 0.6005 0.4557 1.6153 1.3722 1.1737
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] 0.0225 0.0632 0.0622 2.0997 1.8914 1.8610
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- 1.6958 1.2987 1.3753 0.5758 0.5524 0.5020
NCGC00385110-01_C20H38O2_(2R)-1-(5-Hydroxy-3-methylpentyl)-2,5,5,8a-tetramethyldecahydro-2-naphthalenol 0.7430 0.5223 0.4813 1.5522 1.2460 1.4553
NCGC00385291-01_C19H30O8_3-Buten-2-one, 4-[4-(beta-D-glucopyranosyloxy)-2-hydroxy-2,6,6-trimethylcyclohexylidene]- 0.8637 1.3288 1.2511 0.9912 0.8414 0.7238
NCGC00385316-01_C20H32O3_1-Naphthalenepentanoic acid, 3,4,4a,5,6,7,8,8a-octahydro-beta,2,5,5,8a-pentamethyl-3-oxo-, (8aS)- 2.2091 1.0685 1.6671 0.0226 NA 0.0327
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] 2.3363 1.8582 1.6292 0.0574 0.0578 0.0611
NCGC00385854-01_C14H19N3O4_N~5~-Carbamoyl-N~2~-(phenylacetyl)ornithine 1.5211 3.4323 0.6013 0.0358 0.2730 0.1365
N-(CINNAMOYL)GLYCINE 0.1427 0.7235 0.1609 1.4712 1.5135 1.9882
NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE 0.6196 0.5559 0.4431 1.4577 1.5482 1.3754
Nicotinamide 0.0252 0.0274 0.0290 2.1618 2.0309 1.7257
Nicotine 1.3055 1.3432 1.7957 0.6220 0.5783 0.3553
NICOTINIC ACID 2.1196 1.8216 1.8635 0.0662 0.0652 0.0640
NICOTINURIC ACID 1.1564 0.2907 0.2554 0.5564 1.4657 2.2754
N-Isovalerylglycine 0.3695 0.1201 0.1295 1.9488 1.7206 1.7114
N-lauroylethanolamine 0.8992 1.0316 0.9088 1.2660 0.9795 0.9149
N-METHYLNICOTINAMIDE 0.2396 1.0982 1.4376 0.3694 0.8136 2.0416
N,N-Dimethyldodecylamine N-oxide 1.0182 0.8499 1.0745 1.0960 0.8824 1.0790
N,N-Dimethylformamide 1.1180 0.9246 0.9149 1.1359 0.9373 0.9692
N,N-Dimethylguanosine; LC-tDDA; CE40 1.0218 0.5037 0.4468 1.4101 1.2649 1.3527
N-Oleoylethanolamine 1.9423 1.7493 1.6447 0.2328 0.2103 0.2205
N-Oleoyl-Phenylalanine 1.2646 0.9020 1.0129 1.0507 0.8918 0.8780
N-Oleyl-Leucine 2.1467 1.7151 2.1045 0.0256 0.0055 0.0026
Nonaethylene glycol 2.5053 0.7703 0.9463 0.6114 0.6056 0.5611
Nordiazepam 1.1853 0.8065 1.1853 1.6375 0.5132 0.6721
Nordihydroguaiaretic acid 0.6820 0.6156 1.7261 0.2629 0.5181 2.1953
Norethindrone 2.2929 1.7392 1.9604 0.0045 0.0020 0.0010
Norvaline 0.2405 0.2034 0.1770 1.9004 1.7770 1.7017
Nudifloramide; LC-tDDA; CE20 1.0299 0.8387 0.7609 1.1689 1.1575 1.0442
O6-MeG 0.6977 0.4866 0.4423 1.2392 1.3270 1.8071
OCP_295.0845_17.0 1.5566 1.9187 0.8984 0.1776 0.1776 1.2710
Octaethylene glycol 2.1523 1.0076 1.0516 0.5837 0.6456 0.5592
OCTANOYLCARNITINE 2.6800 1.0036 1.9745 0.1709 0.0836 0.0873
Octenoyl-carnitine; LC-tDDA; CE10 2.4687 1.6952 1.8016 0.0158 0.0183 0.0005
o-Hydroxyhippuric acid 3.0348 0.3565 2.1130 0.1304 0.1739 0.1913
Oleamide 0.3636 1.9679 0.3536 0.3111 1.4432 1.5607
Oleanane -4H, + 2O 1.9468 1.5397 1.5118 NA 0.0001 0.0016
Oleoyl-carnitine; LC-tDDA; CE20 1.4433 1.7044 1.5497 0.5929 0.4771 0.2326
Oleyl sarcosine 0.3317 0.2660 0.3197 1.9243 1.6009 1.5573
O-Phosphocholine 0.0726 0.3611 0.2266 1.8268 1.7651 1.7479
OPHTHALMIC ACID 0.6796 0.5422 0.4811 1.4685 1.5218 1.3067
oroxindin 0.9598 2.3983 0.7423 0.9267 0.6253 0.3475
ortho-Chlorophenylpiperazine 1.9092 0.9307 1.5090 0.6358 0.0153 NA
Ortophosphate 0.0208 0.0373 0.0333 2.1452 1.8644 1.8990
Paeonol 2.0905 1.8281 1.7072 0.1214 0.1182 0.1346
Palmitoyl-carnitine; LC-tDDA; CE20 0.6854 0.7525 0.5022 1.1980 1.7387 1.1231
P-ANISALDEHYDE 2.1257 1.7008 1.8555 0.1313 0.0781 0.1086
Pantothenate 0.8770 0.4762 0.8156 0.0143 1.9810 1.8361
PARAXANTHINE 0.8695 1.4889 1.2696 1.3331 0.6406 0.3982
PC(16:0/0:0) 0.6692 0.5103 0.1088 3.3669 0.5836 0.7612
PC(16:0/18:1(9Z)) 0.0448 0.0836 0.0656 1.9881 1.8831 1.9347
PC 17:0-20:3-d5_ISTD 0.0274 0.0146 0.0121 0.9107 4.1433 0.8919
Pentadecanoyl Ethanolamide 2.1925 1.9011 1.9019 0.0026 0.0019 0.0001
PharmaGSID_48507 0.9878 1.7372 1.4487 0.7457 0.5196 0.5611
Phenacetin 2.3147 1.5962 1.9698 0.0414 0.0388 0.0392
Phenylacetylglutamine 2.0421 1.1069 0.6476 0.4707 1.5952 0.1376
Phenylacetylglycine; LC-tDDA; CE10 1.0787 1.1671 0.9091 0.9616 0.8280 1.0555
PHENYLALANINE 1.8063 0.4701 0.9120 1.0442 0.9164 0.8511
Phenylalanylphenylalanine; LC-tDDA; CE40 2.5778 1.2004 1.3561 0.0390 0.4195 0.4071
PHENYLETHANOLAMINE 0.5132 0.4262 0.4039 0.1314 2.3077 2.2176
Phenytoin 2.5368 0.8824 1.4559 0.5956 0.1765 0.3529
Phosphorylcholine; LC-tDDA; CE10 0.2284 0.5615 0.0029 1.3565 1.8788 1.9719
Phosphorylcholine; LC-tDDA; CE20 0.6658 0.3987 3.1674 0.9216 0.2107 0.6357
Phosphorylcholine; LC-tDDA; CE40 0.1229 0.1194 0.1734 2.3500 1.4238 1.8106
Phthalic acid 1.0504 1.0785 1.0667 1.1755 0.8650 0.7639
Phytosphingosine (not validated, isomer of 1696) 0.3154 0.2086 0.6432 0.3800 3.5464 0.9065
Picolinic acid 2.0255 0.8496 2.3143 0.4338 0.1036 0.2733
Pilocarpine 2.3122 1.7826 1.7148 0.0701 0.0655 0.0548
PIPECOLIC ACID 0.3206 0.2885 0.2749 1.8542 1.6243 1.6375
PIPECOLINIC ACID 1.9139 1.5629 1.6061 0.3986 0.3223 0.1962
Piperine 3.4159 1.7246 0.2884 0.0111 0.5490 0.0111
P-OCTOPAMINE 0.4979 0.4579 0.4769 1.5968 1.5277 1.4428
Proline 1.5416 1.7277 0.8444 0.7131 0.6550 0.5182
Propionyl-carnitine 1.2134 0.8933 0.7952 1.1514 1.1205 0.8262
PSICOSE 0.4095 0.1375 0.3953 1.7398 1.6080 1.7099
Pterosin A 2.1506 1.8443 1.9093 0.0003 0.0351 0.0604
Pterosin B 1.6858 2.2770 1.1025 0.5060 0.3409 0.0879
Pterosin G 2.2755 2.0169 1.0620 0.2252 0.1093 0.3110
Pyridine 0.5033 0.5624 0.4153 1.4769 1.5055 1.5367
PYRIDOXAL 0.4255 1.6629 2.0493 0.9598 0.2316 0.6710
Pyridoxamine 0.9461 1.0474 0.6581 1.1792 1.0489 1.1203
PYRIDOXINE 1.7257 1.5487 1.6524 0.3638 0.3754 0.3341
Pyrimidine 1.9457 1.7532 1.8922 0.1979 0.1169 0.0940
Pyroglutamate 0.3675 0.3027 0.3435 1.7250 1.6353 1.6261
PYROGLUTAMIC ACID 0.2899 0.6026 0.6274 2.0457 1.5206 0.9138
Pyrrolidine 1.6998 1.5040 1.5921 0.3794 0.4025 0.4222
Quetiapine 2.0786 1.4727 2.3529 0.0468 0.0379 0.0112
Quinaldic acid 1.8029 2.7206 1.1136 0.2963 0.0183 0.0483
Quinoline; LC-tDDA; CE20 0.0977 0.3421 0.0867 2.9097 0.5702 1.9936
Quinoline; LC-tDDA; CE30 0.7516 1.3053 0.6382 1.3556 1.0028 0.9464
Quinolone 2.1936 1.9288 1.8729 0.0018 0.0014 0.0015
(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 2.2312 1.7953 1.8046 0.0694 0.0520 0.0475
(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 2.1849 1.9231 1.8106 0.0279 0.0268 0.0266
(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 2.0123 1.7065 1.6792 0.2156 0.2277 0.1587
(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 1.7054 1.8200 2.1131 0.1442 0.0825 0.1347
(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 1.2328 1.8651 1.3539 0.5463 0.4966 0.5052
(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 2.2699 1.7974 1.9244 0.0030 0.0029 0.0024
(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 2.2277 1.8435 1.9224 0.0022 0.0022 0.0020
(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 1.5026 1.3943 2.2976 0.2989 0.1940 0.3126
(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 2.0555 1.8203 1.7259 0.1310 0.1358 0.1316
(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 1.8843 1.8766 2.2287 0.0004 0.0065 0.0035
(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 2.5558 1.5605 1.8689 0.0024 0.0069 0.0055
(R)-4-((5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid 2.2696 1.8478 1.8616 0.0073 0.0029 0.0108
(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 2.0973 1.6290 1.8742 0.1356 0.1324 0.1315
Raloxifene 0.1525 0.1513 0.0575 2.1411 1.9058 1.5919
Reserpine 0.5030 0.6119 0.4180 1.6874 1.6874 1.0924
Resibufogenin 2.2786 1.8343 1.8807 0.0004 0.0033 0.0027
RIBOFLAVIN 0.3663 0.2785 0.3061 1.9882 1.5322 1.5287
Roquefortine A 2.4060 1.7836 1.7826 0.0119 0.0083 0.0076
S-(5^-Adenosyl)-L-methionine 0.7157 0.2200 0.5633 1.2949 1.7423 1.4637
S-Adenosylhomocysteine (SAH) 0.1137 0.0448 0.0554 2.4590 1.2784 2.0487
S-Adenosyl-homocysteine (SAH); LC-tDDA; CE30 0.1503 0.1124 0.1323 1.9961 1.8561 1.7528
Saikosaponin a 0.0302 1.0389 3.0508 1.4155 0.2913 0.1732
Saikosaponin C 0.0405 0.0436 0.0567 1.6790 1.8215 2.3588
Salicylic acid 2.4910 1.4682 0.2251 1.2382 0.2104 0.3670
SARCOSINE 0.4723 0.4900 0.4583 1.4586 1.5695 1.5512
Sclareol 2.0428 1.6093 1.6518 0.2473 0.2127 0.2361
Seneciphylline 1.7500 1.4943 1.6814 0.1369 0.8828 0.0545
Serylleucine 2.3950 1.7707 1.6424 0.0599 0.0472 0.0847
Sinomenine 0.7193 2.3551 2.7850 0.0566 0.0307 0.0533
SN-GLYCERO-3-PHOSPHOCHOLINE 0.3966 0.3759 0.3773 1.7448 1.5049 1.6005
Solasodin 3.2754 0.8067 0.9125 0.3244 0.3457 0.3353
(S)-(-)-Perillic acid 2.0598 1.6384 1.7206 0.2184 0.1776 0.1852
Spermidine 1.7306 1.3400 1.4409 0.4764 0.5716 0.4405
Spermine 0.5188 0.5564 0.4328 1.9698 1.7573 0.7648
SPHINGANINE 1.7675 1.5750 1.0000 0.4649 0.5993 0.5934
Sphinganine (C17 base) 2.7157 1.9965 1.2824 0.0009 0.0018 0.0027
SPHINGOMYELIN 0.0852 0.0805 0.0711 1.9152 1.9177 1.9302
SSR180711 1.2489 0.4097 1.3079 0.3073 1.6704 1.0558
Stearamide 0.7998 1.1773 1.2222 0.8771 1.0079 0.9157
Stearoyl-carnitine; LC-tDDA; CE20 1.6998 1.3453 1.2721 0.5781 0.5794 0.5253
Stearoyl Ethanolamide 1.6018 1.2782 1.3986 0.6704 0.5609 0.4900
Stercobilin 2.5178 1.5754 1.7859 0.0171 0.0761 0.0278
STIGMASTA-4,22-DIEN-3-ONE 1.9543 1.6030 1.4397 0.0011 NA 0.0018
Suberic acid 0.6703 0.6706 0.5139 1.4848 1.2804 1.3801
TAG(50:1) 0.3548 0.2344 0.8343 0.5116 2.0210 2.0440
Taurine; LC-tDDA; CE10 0.0112 0.0356 0.0488 2.5235 2.5341 0.8468
Taurine; LC-tDDA; CE40 0.0745 0.1895 0.2010 0.9899 1.3317 3.2133
Taurocholate 0.1961 0.4818 0.4000 1.7789 1.5119 1.6313
taurocholic acid 0.1910 0.1514 0.1603 1.9867 1.8264 1.6842
Taurodeoxycholate 0.6367 0.4904 0.5493 1.5892 1.2959 1.4384
taurodeoxycholic acid 0.1785 0.1776 0.1462 1.9138 1.7742 1.8097
taurohyodeoxycholic acid 0.4048 0.3320 0.2764 1.6528 1.6903 1.6436
?-Tauromuricholic acid 0.4652 0.3664 0.4265 1.7136 1.4975 1.5309
tauroursodeoxycholic acid 0.3171 0.3504 0.3408 1.8710 1.4729 1.6479
Tentoxin 1.3112 1.9819 1.0030 0.3021 0.4653 0.9366
THE 2.1497 2.2345 1.4800 0.0016 0.0707 0.0636
THEOBROMINE 1.1903 0.3398 3.8117 0.5223 0.0350 0.1010
Thiabendazole 1.6555 1.2627 0.4677 0.4677 1.0101 1.1364
THIAMINE 1.1142 1.1897 1.2773 0.7055 0.9842 0.7291
Thionin 0.2801 0.2636 0.2140 3.7653 0.8078 0.6692
Threonine 0.4555 0.4570 0.4358 1.6206 1.5956 1.4354
Threonylleucine (isomer of 809, 926) 2.0736 1.8337 1.6305 0.1402 0.1648 0.1574
Thymidine; LC-tDDA; CE30 2.4126 1.9308 1.4984 0.0791 0.0443 0.0349
THYMINE 2.1486 1.8327 1.5575 0.1519 0.1589 0.1505
Thymol 2.0091 1.6749 1.5614 0.2719 0.2338 0.2489
Trachelanthine 1.5977 2.1363 1.8157 0.1103 0.0571 0.2829
Tramadol 0.4916 1.7227 1.5261 0.2596 NA NA
trans-Ferulic acid; [M+H-H2O]+ 0.4592 0.5019 0.4385 1.6573 1.6810 1.2621
Traversianal 0.2131 0.1626 0.0946 2.1083 1.7444 1.6770
Trazodone 1.2518 2.8944 1.4495 0.2501 0.0120 0.1423
TREHALOSE 0.6424 0.6720 0.6117 1.3397 1.3458 1.3885
Triacylglycerol 16:0-18:1-18:1 0.1087 0.1049 0.2670 0.1401 2.5114 2.8679
Tri(butoxyethyl) phosphate 0.7187 0.5778 0.4767 1.5935 1.3168 1.3165
Tri(butoxyethyl)phosphate 1.7994 0.5007 1.2486 0.8007 0.6166 1.0339
Tributylamine 1.3578 0.9219 0.9201 1.0095 0.8503 0.9404
Tricin 1.9905 2.1208 1.8577 0.0004 0.0215 0.0091
Trigonelline 1.3928 1.3766 1.3932 0.5903 0.6308 0.6163
Trilostane 2.4153 1.7335 1.8151 0.0156 0.0062 0.0143
TRIMETHYLAMINE 0.7845 0.8523 0.8618 1.2038 1.1806 1.1170
TRIMETHYLAMINE N-OXIDE 1.9467 0.7589 1.4192 0.0068 1.1673 0.7011
Tri-N-butyl phosphate 1.8968 0.3452 0.7341 0.7778 1.0516 1.1944
Tripalmitin 1.0572 0.3639 0.2215 1.8596 2.0030 0.4948
Triphenyl phosphate (TPP) 0.7094 1.5406 1.5135 0.8496 0.7094 0.6775
Triphenylphosphine oxide 1.0373 0.3701 0.6459 0.7902 0.5487 2.6077
Tripropilamine 1.1216 0.7635 0.7813 1.1292 1.0491 1.1553
Trospium 3.5416 1.0245 1.3765 0.0103 0.0144 0.0328
Troxipide 2.1467 1.9013 1.8795 0.0256 0.0240 0.0230
Tryptamine 2.1644 1.5296 1.4369 0.2492 0.2605 0.3593
Tryptophan 1.2672 1.1593 1.3819 0.5553 0.8735 0.7628
Tryptophan betaine 2.5297 1.4764 1.7680 0.1137 0.1069 0.0053
Tyramine 0.5556 2.1173 2.8882 0.2334 0.1644 0.0411
Tyrosine 0.7305 2.2197 1.9464 0.0892 0.9590 0.0551
URACIL 1.9486 1.2080 1.3221 0.4213 0.8271 0.2729
Uric acid 2.3538 1.0329 1.7429 0.3038 0.2923 0.2743
UROCANATE 2.0384 1.6335 1.7814 0.2202 0.0933 0.2332
Urolithin A NA 1.7485 1.7362 NA 0.1043 0.4110
URSOCHOLIC ACID 2.0741 1.8326 1.6933 0.1448 0.1489 0.1062
URSODEOXYCHOLATE 0.2988 0.2237 0.2322 1.9357 1.7892 1.5204
Valerophenone 0.0519 0.0834 0.2434 2.2437 1.5508 1.8268
Valeryl-carnitine; AIF; CE10; CorrDec 0.2535 0.1925 0.1855 1.9181 1.8138 1.6366
Valine 0.5182 0.8112 0.4372 1.5492 0.4538 2.2304
Vasicinone 1.2816 1.6678 1.6630 0.4336 0.5625 0.3915
Velvione 1.1933 1.4493 1.3001 0.6335 0.6348 0.7890
Walleminone 2.2760 1.8285 1.8838 0.0006 0.0059 0.0052
Xanthine 1.2924 0.9598 0.9525 0.9178 1.0061 0.8715
Xanthosine 0.2175 0.1829 0.1802 1.9840 1.7157 1.7196
Xanthoxylin 1.5016 0.7344 0.9448 1.0851 0.4735 1.2605
Xanthurenic acid 2.5007 1.2841 1.6688 0.1373 0.0899 0.3192
y-Linolenic acid 1.2522 1.0841 0.9172 0.9519 0.9000 0.8946
(Z)-3-(4-hydroxyphenyl)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide 1.8704 1.5597 1.5685 0.0013 NA 0.0002
(Z)-5,8,11-trihydroxyoctadec-9-enoic acid 2.1798 1.8221 1.8832 0.0398 0.0423 0.0328
Zearalenone 0.4069 0.8831 2.6580 0.4502 0.2597 1.3420
Run Hierarchial cluster analysis on this study | Run Heatmap cluster analysis on this study

Factors:

F1Source:Mouse feces | MS2 CE:15V
F2Source:Mouse feces | MS2 CE:30V
F3Source:Mouse feces | MS2 CE:45V
F4Source:Mouse liver | MS2 CE:15V
F5Source:Mouse liver | MS2 CE:30V
F6Source:Mouse liver | MS2 CE:45V
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