Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for (Study ST003302)

Reversed phase POSITIVE ION MODE (Analysis AN005409)

Metabolite	Structure	F1	F2	F3
N,N-BIS(PHENYLMETHYL)-N^-PROP-2-ENYLCARBAMIMIDOTHIOIC ACID	ME865664	4.37	0.01	0.05
TRANS-TRANS-MUCONIC ACID	ME865574	4.70	0.26	0.04
4-(BROMOMETHYL)BENZOIC ACID METHYL ESTER	ME865508	3.03	1.84	0.03
PHOSPHORIC ACID	ME865681	2.71	0.18	2.10
ETHYL (2E,4E,7S)-3,7,11-TRIMETHYLDODECA-2,4-DIENOATE	ME865416	2.93	0.16	1.20
METHYL 9Z-HEXADECENOATE	ME865448	2.90	0.26	1.10
(+)-GARCINIA ACID	ME865526	0.00	4.96	0.03
3-METHYL-6-(PROPAN-2-YL)CYCLOHEX-2-EN-1-ONE	ME865622	0.01	4.97	0.00
(3R,5R,6S,7S,9R,11E,13S,14R)-6-[(3R,4S,6R)-4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYL-TETRAHYDROPYRAN-2-YL]OXY-14-ETHYL-13-HYDROXY-3,5,7,9,13-PENTAMETHYL-1-OXACYCLOTETRADEC-11-ENE-2,4,10-TRIONE	ME865715	0.00	5.00	0.00
PSEUDOURIDINE	ME865533	0.00	5.00	0.00
ERYTHRONO-1,4-LACTONE	ME865562	0.03	4.88	0.06
5^-METHYLTHIOADENOSINE	ME865719	0.01	4.83	0.15
(Z)-7-[(1S,2R,3R)-2-[(E,3S)-4-CYCLOHEXYL-3-HYDROXY-BUT-1-ENYL]-3-HYDROXY-5-KETO-CYCLOPENTYL]HEPT-5-ENOIC ACID	ME865605	0.03	4.84	0.10
1-[(2R,5R)-5-(HYDROXYMETHYL)-3,4-BIS(OXIDANYL)OXOLAN-2-YL]PYRIMIDINE-2,4-DIONE	ME865402	0.00	4.71	0.29
3-DIPHENYLPHOSPHORYLPROPIONIC ACID	ME865509	0.06	4.74	0.19
(2R)-2-[[(2S)-2-AMINOPROPANOYL]AMINO]-3-PHENYL-PROPIONIC ACID	ME865521	0.01	4.79	0.19
4-AMINO-1-[(2S,4S,5R)-4-HYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]-5-METHYL-PYRIMIDIN-2-ONE	ME865485	0.01	4.78	0.20
DEOXYURIDINE	ME865340	0.00	4.75	0.25
THYMIDINE	ME865440	0.00	4.76	0.24
(5E)-7-ISOPROPYL-4,10-DIMETHYLENE-CYCLODEC-5-EN-1-OL	ME865523	0.29	4.19	0.15
N-ACETYL-BETA-ALANINE	ME865479	0.15	4.30	0.02
1,3,3A,4,5,6,7,8,9,10,11,12,13,13A-TETRADECAHYDROCYCLODODECA[C]FURAN	ME865733	0.25	4.04	0.55
(3S)-3-[(1S,4R)-4-METHYL-1-(2-METHYLPROPANOYL)-3-OXOCYCLOHEXYL]BUTANOIC ACID	ME865632	0.17	4.02	0.50
CIS-JASMONE	ME865614	0.19	4.11	0.49
3-MORPHOLINO-N-PHENYL-PROPIONAMIDE	ME865727	0.15	4.13	0.58
7A,17-DIMETHYL-5B-ANDROSTANE-3A,17B-DIOL	ME865637	0.17	4.16	0.58
(9Z,14Z)-12,13,16-TRIHYDROXYOCTADECA-9,14-DIENOIC ACID METHYL ESTER	ME865616	0.17	4.16	0.58
11-DEOXYCORTISOL	ME865358	0.06	4.10	0.51
12-(CYCLOHEXYLCARBAMOYLAMINO)LAURIC ACID	ME865663	0.12	4.07	0.52
17ALPHA-HYDROXYPREGNENOLONE	ME865454	0.30	4.04	0.40
(2-TRANS,6-TRANS)-FARNESAL	ME865726	0.28	4.03	0.34
(6E)-2,6,10-TRIMETHYLDODECA-6,11-DIENE-2,3,10-TRIOL	ME865375	0.28	4.03	0.34
2-[(2-OXOINDOL-3-YL)AMINO]ISOINDOLE-1,3-DIONE	ME865695	0.32	4.24	0.41
(E)-3,10-DIHYDROXY-4,9-DIMETHYL-DODEC-6-ENEDIOIC ACID	ME865658	0.35	4.13	0.45
1-CYCLOHEXYL-3-(2-PHENYLETHYL)UREA	ME865619	0.08	4.14	0.68
(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-DIHYDROXY-4-METHYLOL-TETRAHYDROFURAN-2-YL]OXYMETHYL]-6-(1H-INDOL-3-YLOXY)TETRAHYDROPYRAN-3,4,5-TRIOL	ME865692	0.07	4.15	0.69
(3R)-3-[(2-METHYLPROPANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE	ME865483	0.01	4.22	0.75
PYRIDOXAL 5^-PHOSPHATE	ME865341	0.01	4.23	0.74
(3R,9R)-1,7-DIAZATRICYCLO[7.3.0.03,7]DODECANE-2,8-QUINONE	ME865377	0.00	4.23	0.76
3-METHYL-1-PHENYL-PENT-1-YN-3-OL	ME865495	0.00	4.22	0.78
N-PHENYLBENZENE-1,4-DIAMINE	ME865643	0.00	4.22	0.77
PYRIDOXAL	ME865349	0.02	4.22	0.70
METHIONINE	ME865331	0.00	4.26	0.74
(Z)-2-METHYLBUT-2-ENOIC ACID [4,5-DIHYDROXY-2-[(4-HYDROXY-7-ISOPROPYL-1,4A-DIMETHYL-2,3,4,5,8,8A-HEXAHYDRONAPHTHALEN-1-YL)OXY]-6-METHYL-TETRAHYDROPYRAN-3-YL] ESTER	ME865412	0.01	4.25	0.72
5-ETHENYL-3,4-DIHYDRO-1H-PYRANO[3,4-C]PYRIDIN-1-ONE	ME865398	0.01	4.27	0.71
INDOLINE-4-CARBOXYLIC ACID METHYL ESTER	ME865642	0.01	4.27	0.71
21-DEOXYCORTISOL	ME865477	0.01	4.29	0.70
CORTICOSTERONE	ME865520	0.01	4.29	0.70
5-HYDROXYINDOLEACETIC ACID	ME865328	0.00	4.30	0.70
TYROSINE	ME865344	0.00	4.30	0.70
(2S)-2-HYDROXY-2-PHENYLPROPANOIC ACID	ME865687	0.01	4.27	0.67
3-AMINO-4-(4-HYDROXYPHENYL)BUTYRIC ACID	ME865595	0.00	4.26	0.69
ETHYL N-ACETYL-L-TYROSINATE	ME865706	0.00	4.26	0.69
2,5,8,11,14-PENTAOXAPENTADECANE	ME865636	0.04	4.35	0.56
(2E)-3-[(4S,7R,7AR)-3,7-DIMETHYL-2,4,5,6,7,7A-HEXAHYDRO-1H-INDEN-4-YL]-2-METHYLPROP-2-ENOIC ACID	ME865410	0.03	4.34	0.56
N-ACETYLPHENYLALANINE	ME865322	0.02	4.33	0.56
2-METHYLACRYLIC ACID [(1R,3R,4S,6S,8R,9R,10S,11S)-8-HYDROXY-7,13-DIKETO-9-METHACRYLOYLOXY-3,8-DIMETHYL-12-METHYLENE-5,14-DIOXATRICYCLO[9.3.0.04,6]TETRADECAN-10-YL] ESTER	ME865383	0.03	4.32	0.59
HIPPURIC ACID	ME865347	0.02	4.32	0.60
(E)-4-ANILINO-4-KETO-BUT-2-ENOIC ACID	ME865717	0.01	4.29	0.60
LOLIOLIDE	ME865721	0.01	4.31	0.61
3,4-DIHYDROISOCARBOSTYRIL	ME865626	0.01	4.37	0.60
KYNURAMINE	ME865700	0.01	4.37	0.60
3-[(2,4-DIHYDROXY-3,3-DIMETHYL-BUTANOYL)AMINO]PROPANOIC ACID	ME865332	0.00	4.36	0.63
2-[(2-AMMONIOACETYL)AMINO]HEXANOATE	ME865615	0.00	4.37	0.63
O-SEMIDINE	ME865502	0.00	4.37	0.63
2-AZANIUMYL-3-(1-METHYL-1H-IMIDAZOL-5-YL)PROPANOATE	ME865334	0.00	4.39	0.61
7-OXABICYCLO[4.1.0]HEPTANE-3-CARBOXYLIC ACID 7-OXABICYCLO[4.1.0]HEPTAN-3-YLMETHYL ESTER	ME865628	0.00	4.38	0.62
N-ACETYLTYROSINE	ME865321	0.01	4.33	0.64
N,N-DIBENZYLACETAMIDE	ME865457	0.00	4.34	0.66
2-(ISOVALERYLAMINO)-3-METHYL-BUTYRIC ACID	ME865691	0.00	4.35	0.65
DOPA	ME865603	0.00	4.35	0.65
JUNIPERIC ACID	ME865579	0.01	4.30	0.65
2-HYDROXYCINNAMIC ACID	ME865697	0.01	4.32	0.66
(5E)-5-(3-HYDROXYBENZYLIDENE)-2-THIOXO-THIAZOLIDIN-4-ONE	ME865730	0.00	4.32	0.66
2-[(2-AMINO-6-OXO-6,9-DIHYDRO-3H-PURIN-9-YL)METHOXY]-3-HYDROXYPROPYL (2S)-2-AMINO-3-METHYLBUTANOATE	ME865602	0.00	4.31	0.68
GUANOSINE	ME865513	0.00	4.32	0.68
LEUCINE	ME865554	0.00	4.32	0.67
4-METHOXYBENZOIC ACID [(1S,3R,3AS,4S,8AR)-1,3-DIHYDROXY-3-ISOPROPYL-6,8A-DIMETHYL-1,2,3A,4,5,8-HEXAHYDROAZULEN-4-YL] ESTER	ME865556	0.04	4.16	0.61
(1R,6S,11AS,13S,14AR)-1,13-DIHYDROXY-6-METHYL-1H,4H,6H,7H,8H,9H,11AH,12H,13H,14H,14AH-CYCLOPENTA[F]OXACYCLOTRIDECAN-4-ONE	ME865473	0.07	4.17	0.56
DIMETHYL ADIPATE	ME865353	0.07	4.21	0.55
3-(2-HYDROXYPHENYL)PROPANOIC ACID	ME865649	0.07	4.23	0.66
(3R,5S,8R,9R,10S,13S,14S,17S)-17-ETHYL-13-METHYL-2,3,4,5,6,7,8,9,10,11,12,14,15,16-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,17-DIOL	ME865423	0.03	4.27	0.64
4-(1-HYDROXY-1-METHYL-ETHYL)-1,6-DIMETHYL-DECALIN-1,5-DIOL	ME865417	0.03	4.26	0.62
QUINOLIN-4-OL	ME865346	0.06	4.24	0.58
3-METHYLBUTYRIC ACID [(1S,6S,7R)-6-ACETOXY-1-ISOVALERYLOXY-SPIRO[4A,5,6,7A-TETRAHYDRO-1H-CYCLOPENTA[C]PYRAN-7,2^-OXIRANE]-4-YL]METHYL ESTER	ME865694	0.04	4.26	0.58
3-SEC-BUTYL-2,3,6,7,8,8A-HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-QUINONE	ME865630	0.03	4.27	0.60
2,4-DITERT-BUTYL-6-[(DIMETHYLAMINO)METHYL]PHENOL	ME865430	0.00	4.53	0.46
(3R)-3-[(5-CARBOXYPENTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE	ME865382	0.00	4.54	0.46
2-DIPHENYLPHOSPHORYLHYDROQUINONE	ME865480	0.00	4.57	0.42
ACTARIT	ME865491	0.00	4.57	0.43
3-AMINO-2-METHYL-N-THIAZOL-2-YL-BENZAMIDE	ME865379	0.00	4.57	0.43
3-[N-(2-HYDROXYETHYL)ANILINO]PROPIONITRILE	ME865606	0.00	4.57	0.43
BENZOIC ACID [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12-TRIACETOXY-1,15-DIHYDROXY-11-KETO-10,14,17,17-TETRAMETHYL-6-OXATETRACYCLO[11.3.1.03,10.04,7]HEPTADEC-13-EN-2-YL] ESTER	ME865468	0.00	4.55	0.45
PHENACYL(TRIPHENYL)PHOSPHONIUM	ME865385	0.00	4.56	0.44
1-DIPHENYLPHOSPHORYLCYCLOBUTANECARBOXYLIC ACID	ME865592	0.00	4.65	0.35
6-METHOXY-1H-BENZIMIDAZOLE-2-CARBOXYLIC ACID	ME865660	0.00	4.64	0.35
CARNOSINE	ME865325	0.00	4.62	0.38
(2R)-2-(3-ACETAMIDOPROPANAMIDO)-3-(1H-IMIDAZOL-5-YL)PROPANOIC ACID	ME865320	0.00	4.62	0.38
3-PYRIDIN-1-IUM-3-YLPROPIONATE	ME865597	0.00	4.62	0.38
N-(1-ADAMANTYL)QUINOXALINE-2-CARBOXAMIDE	ME865633	0.00	4.58	0.39
2-ISOTHIOCYANATOBENZOIC ACID METHYL ESTER	ME865582	0.00	4.59	0.40
5-DIPHENYLPHOSPHORYLVALERIC ACID	ME865470	0.00	4.60	0.39
(3S,4R,4AS,8AS)-4-[2-(FURAN-3-YL)ETHYL]-4-HYDROXY-3,4A,8,8-TETRAMETHYL-1,3,5,6,7,8A-HEXAHYDRONAPHTHALEN-2-ONE	ME865586	0.04	4.37	0.48
2-(2,6-DIMETHYLPHENOXY)ACETIC ACID ETHYL ESTER	ME865545	0.08	4.41	0.44
2,6-DITERT-BUTYL-4-(MORPHOLINOMETHYL)PHENOL	ME865475	0.08	4.40	0.45
1-(2-HYDROXY-4,5-DIMETHYL-PHENYL)ETHANONE	ME865729	0.01	4.40	0.58
3-[(E)-2-NITROPROP-1-ENYL]-1H-INDOLE	ME865645	0.01	4.40	0.59
2-({1-[3-(TRIFLUOROMETHYL)PHENYL]PROPAN-2-YL}AMINO)ETHYL BENZOATE	ME865389	0.01	4.37	0.56
CAR(4:0(3ME))	ME865436	0.01	4.38	0.57
(Z)-2-OCTYLPENT-2-ENEDIOIC ACID	ME865506	0.01	4.39	0.55
2-AMINO-4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACID	ME865362	0.02	4.38	0.55
L-LEUCYL-L-PROLINE	ME865594	0.02	4.38	0.55
(3E,5S)-3-[[(1S,2R,4AS,6R,8AR)-1,6-DIMETHYL-2-[(E)-PROP-1-ENYL]-4A,5,6,7,8,8A-HEXAHYDRO-2H-NAPHTHALEN-1-YL]-HYDROXY-METHYLENE]-1-METHYL-5-METHYLOL-PYRROLIDINE-2,4-QUINONE	ME865540	0.03	4.40	0.53
N-[2-(1H-INDOL-3-YL)ETHYL]NICOTINAMIDE	ME865731	0.01	4.41	0.55
3-HEPTYL-3,6-DIHYDRO-1H-FURO[3,4-C]FURAN-4-ONE	ME865557	0.02	4.41	0.55
6-HYDROXY-2H-CHROMEN-2-ONE	ME865390	0.02	4.41	0.55
CREATINE	ME865326	0.00	4.47	0.52
2-AMINO-3-(1H-INDOL-3-YL)PROPANOIC ACID	ME865348	0.00	4.46	0.54
4-(PHENYLAMINO)PHENOL	ME865466	0.00	4.46	0.53
CAR(3:0)	ME865577	0.00	4.44	0.54
[4-(AMINOMETHYL)PHENYL]METHANOL	ME865601	0.00	4.43	0.57
1-METHYL-1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID	ME865734	0.00	4.43	0.57
(2E)-1-(2,6-DIHYDROXY-4-METHOXYPHENYL)-3-PHENYLPROP-2-EN-1-ONE	ME865651	0.00	4.43	0.57
N6-CARBAMOYL-L-THREONYLADENOSINE	ME865712	0.00	4.43	0.56
DEOXYADENOSINE	ME865342	0.00	4.43	0.56
2-(14-METHYLPENTADECANOYLAMINO)-3-PHENYL-PROPIONIC ACID	ME865718	0.00	4.43	0.56
6-PHENYLTHIOMORPHOLIN-3-ONE	ME865702	0.00	4.43	0.56
PHENYLALANINE	ME865324	0.00	4.44	0.56
2-(2-AMINO-3-METHYLBUTANAMIDO)-3-PHENYLPROPANOIC ACID	ME865659	0.00	4.44	0.56
2-DIPHENYLPHOSPHORYL-N-ETHYL-ACETAMIDE	ME865386	0.00	4.44	0.56
3BETA-ALLOTETRAHYDROCORTISOL	ME865368	0.00	4.44	0.55
PHENYLACETALDEHYDE	ME865655	0.00	4.44	0.55
(2S)-2-({9-[(2R,3R,4S,5R)-3,4-DIHYDROXY-5-[(PHOSPHONOOXY)METHYL]OXOLAN-2-YL]-9H-PURIN-6-YL}AMINO)BUTANEDIOIC ACID	ME865689	0.00	4.49	0.50
(5S,8R,9S,10S,13S,14S)-10,13-DIMETHYL-1,4,5,6,7,8,9,11,12,14,15,16-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-17-ONE	ME865444	0.00	4.48	0.51
PRO PHE	ME865667	0.00	4.48	0.51
(4S)-4-AMINO-4-{[(1S)-1-CARBOXY-2-PHENYLETHYL]CARBAMOYL}BUTANOIC ACID	ME865613	0.01	4.49	0.49
3-[4-[2-[4-[2,3-BIS(OXIDANYL)PROPOXY]PHENYL]PROPAN-2-YL]PHENOXY]PROPANE-1,2-DIOL	ME865505	0.00	4.50	0.48
CAR(8:0)	ME865396	0.00	4.49	0.48
11-DEHYDROCORTICOSTERONE	ME865415	0.00	4.41	0.51
[(1S)-5-METHYL-1-(4-METHYLPENT-3-ENYL)-2-OXABICYCLO[2.2.2]OCTAN-4-YL]METHANOL	ME865482	0.02	4.44	0.50
2-(1-HYDROXY-1-METHYL-ETHYL)-4A,8-DIMETHYL-DECALIN-1,5-DIOL	ME865435	0.02	4.44	0.50
2-[(1S,2R,6S,7R)-3,5-DIKETO-4-AZATRICYCLO[5.2.1.02,6]DECAN-4-YL]PROPIONIC ACID	ME865548	0.04	4.44	0.44
3-(4-PIPERIDYL)PROPIONIC ACID ETHYL ESTER	ME865722	0.00	4.45	0.47
(6S)-2-METHYL-6-(4-METHYLPHENYL)HEPT-2-EN-4-ONE	ME865500	0.02	4.45	0.47
(E)-3-[(1R,4S,7R,7AR)-1-HYDROXY-3,7-DIMETHYL-2,4,5,6,7,7A-HEXAHYDRO-1H-INDEN-4-YL]-2-METHYLPROP-2-ENOIC ACID	ME865612	0.03	4.46	0.46
CYTARABINE	ME865355	0.01	4.12	0.86
2-AZANIUMYL-3-(1-METHYL-1H-IMIDAZOL-4-YL)PROPANOATE	ME865381	0.00	4.12	0.88
(2S,3R,4S,5R)-2-ADENIN-9-YL-5-METHYLOL-TETRAHYDROFURAN-3,4-DIOL	ME865517	0.00	4.12	0.88
2-(DIBENZYLCARBAMOYL)BENZOIC ACID	ME865686	0.00	4.18	0.82
XANTHINE	ME865484	0.00	4.16	0.84
XANTHOSINE	ME865576	0.00	4.16	0.84
2-AMINO-9-[(2S,5S)-3,4-DIHYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]-7-METHYL-PURIN-9-IUM-6-OLATE	ME865516	0.00	4.14	0.85
INOSINE	ME865354	0.00	4.14	0.86
(2-AMINO-6-CHLORO-PYRIMIDIN-4-YL)-(4-METHYLBENZYL)AMINE	ME865685	0.05	4.04	0.83
TERT-BUTYL 2-OXOPIPERIDINE-1-CARBOXYLATE	ME865710	0.03	4.07	0.82
2-[2-(1H-INDOL-3-YL)ACETAMIDO]ACETIC ACID	ME865725	0.02	4.10	0.84
3-METHYLDIOXYINDOLE	ME865608	0.03	4.10	0.82
5-PHENYLOXAZOLIDIN-2-ONE	ME865369	0.03	4.10	0.82
2-(O-TOLYL)AZEPANE	ME865648	0.03	3.95	0.97
N-(4-ACETYLPHENYL)-4-METHYL-BENZAMIDE	ME865599	0.04	3.97	0.96
DIMETHYLARGININE	ME865618	0.00	3.99	1.00
(6R)-2-AMINO-6-[(1R,2S)-1,2-DIHYDROXYPROPYL]-3,4,5,6,7,8-HEXAHYDROPTERIDIN-4-ONE	ME865414	0.00	4.00	0.99
HYPOXANTHINE	ME865409	0.00	4.00	0.99
1H-INDOLE-2,3-DIOL	ME865693	0.01	3.95	1.03
ACEXAMIC ACID	ME865598	0.02	3.96	1.00
N-(4-ANILINOPHENYL)-4-METHYL-BENZENESULFONAMIDE	ME865674	0.01	3.96	1.00
4-AMINO-1-[(2S,4S,5R)-4-HYDROXY-5-METHYLOL-TETRAHYDROFURAN-2-YL]PYRIMIDIN-2-ONE	ME865391	0.00	4.05	0.95
ADIPIC ACID DIHEXYL ESTER	ME865662	0.01	4.01	0.94
(3R)-3-[(4-CARBOXYBUTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE	ME865512	0.00	4.02	0.89
NICOTINAMIDE RIBOSIDE	ME865459	0.05	4.04	0.89
~{N}-METHYLOLNICOTINAMIDE	ME865463	0.02	4.05	0.91
XANTHURENIC ACID	ME865330	0.01	4.07	0.91
QUINOLIN-5-OL	ME865427	0.07	4.00	0.79
1-[(2R,4S,5R)-4-FLUORO-5-METHYLOL-TETRAHYDROFURAN-2-YL]PYRIMIDINE-2,4-QUINONE	ME865378	0.08	3.93	0.93
UREIDOPROPIONIC ACID	ME865335	0.13	4.01	0.86
4-KETOPIMELIC ACID	ME865708	0.15	3.94	0.88
PROGESTERONE	ME865552	0.10	3.95	0.86
VANILLIN	ME865339	0.19	3.98	0.69
2-(2,5-DIMETHOXY-4-PROPYL-PHENYL)ETHYLAMINE	ME865535	0.17	3.92	0.57
[(2R,3R,5R)-5-ADENIN-9-YL-4-HYDROXY-2-METHYLOL-TETRAHYDROFURAN-3-YL] DIHYDROGEN PHOSPHATE	ME865676	0.09	3.89	0.65
7-ISOPROPYL-9-KETO-1,4A-DIMETHYL-3,4,10,10A-TETRAHYDRO-2H-PHENANTHRENE-1-CARBOXYLIC ACID	ME865494	0.15	3.89	0.62
(E)-4-HYDROXYNON-2-ENOIC ACID	ME865553	0.12	3.84	0.64
INDOLEACETIC ACID	ME865351	0.13	3.86	0.65
3-PHENYL-3-[(2-PHENYLACETYL)AMINO]PROPIONIC ACID	ME865585	0.10	3.85	0.84
4-ACETAMIDOBUTANOIC ACID	ME865357	0.07	3.78	0.79
(1R,3AR,8S,8AS)-1-ISOPROPYL-3A,6-DIMETHYL-2,3,4,7,8,8A-HEXAHYDROAZULENE-1,8-DIOL	ME865568	0.19	3.76	0.69
(2S)-2-[[(2R)-5-KETOPROLYL]AMINO]-3-METHYL-BUTYRIC ACID	ME865403	0.18	3.76	0.77
3-[(E)-PROP-1-ENYL]GLUTARIC ACID	ME865499	0.09	3.69	0.64
3-METHYL-6-SEC-BUTYL-PIPERAZINE-2,5-QUINONE	ME865668	0.08	3.70	0.73
(6R,8R,9S,10R,13S,14S,17S)-6,17-DIHYDROXY-10,13-DIMETHYL-6,7,8,9,11,12,14,15,16,17-DECAHYDROCYCLOPENTA[A]PHENANTHREN-3-ONE	ME865591	0.29	3.68	0.81
(4-HYDROXY-1-METHYL-4-PHENYL-3-PIPERIDYL)-PHENYL-METHANONE	ME865572	0.41	3.76	0.80
1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE	ME865609	0.38	3.76	0.65
3-METHYL-HEXANEDIOIC ACID	ME865352	0.42	3.71	0.69
5-PROPYLOXOLAN-2-ONE	ME865590	0.41	3.64	0.51
GLABRIDIN	ME865476	0.38	3.82	0.41
N-(1-BENZYL-2-HYDROXY-ETHYL)BENZAMIDE	ME865550	0.05	3.64	0.94
2-HYDROXYPHENETHYLAMINE	ME865580	0.03	3.79	1.12
N-ACETYLORNITHINE	ME865464	0.01	3.86	1.11
3,4-DIMETHYLBENZALDEHYDE	ME865698	0.00	3.73	1.25
L-ARABITOL	ME865333	0.09	3.70	1.11
(1S,2R,10R,11S,14R,15S)-14-HYDROXY-14-[(1S)-1-HYDROXYETHYL]-2,15-DIMETHYLTETRACYCLO[8.7.0.0^{2,7}.0^{11,15}]HEPTADEC-6-EN-5-ONE	ME865487	0.06	3.69	1.19
2-[[2-(1H-INDOL-3-YL)ACETYL]AMINO]PROPIONIC ACID	ME865657	0.12	3.64	1.15
(2S)-4-AMINO-2-HYDROXY-BUTYRIC ACID	ME865446	0.12	3.64	1.18
2-[[5-AMINO-1-[3,4-DIHYDROXY-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL]IMIDAZOLE-4-CARBONYL]AMINO]BUTANEDIOIC ACID	ME865724	0.01	3.58	1.39
(3R)-3-(ACETYLOXY)-4-(TRIMETHYLAZANIUMYL)BUTANOATE	ME865547	0.00	3.41	1.58
8-ISOPROPYL-4,11-DIMETHYL-5,12-DIOXATRICYCLO[9.1.0.04,6]DODECAN-7-OL	ME865397	0.08	3.43	1.39
(1AS,2S,6AS,7S,7AR)-3,3,6A,7A-TETRAMETHYL-7-METHYLOL-2,2A,4,5,6,7-HEXAHYDRO-1AH-NAPHTHO[2,3-B]OXIREN-2-OL	ME865395	0.17	3.34	1.35
1,1-DIMETHYLPYRROLIDIN-1-IUM-2-CARBOXYLATE	ME865392	0.09	3.34	1.46
N-ACETYLTHREONINE	ME865525	0.13	3.29	1.41
2-HYDROXY-3-(1H-INDOL-3-YL)PROPANOIC ACID	ME865611	0.47	3.42	0.91
(2E,6E,10Z)-12-HYDROXY-6-METHYL-10-METHYLOL-2-(4-METHYLPENT-3-ENYL)DODECA-2,6,10-TRIENOIC ACID	ME865426	0.55	3.31	0.70
3,3-DIMETHYL-2-PYRROLIDONE	ME865447	0.44	3.31	0.65
MCULE-6080310100	ME865507	0.45	3.36	0.56
TRIDECANEDIOIC ACID	ME865329	0.32	3.43	0.70
(1R,4AS,10AR)-7-(1-HYDROXY-1-METHYL-ETHYL)-9-KETO-1,4A-DIMETHYL-3,4,10,10A-TETRAHYDRO-2H-PHENANTHRENE-1-CARBOXYLIC ACID	ME865496	0.27	3.35	0.74
2-(7-KETO-6-METHYL-OCTYL)-2H-FURAN-5-ONE	ME865493	0.27	3.36	0.67
2-ACETAMIDOPROPIONIC ACID	ME865337	0.14	3.45	0.79
TRIS(2-CHLOROETHYL) PHOSPHATE	ME865432	0.22	3.48	0.71
5-[4-[(E)-3-CARBOXY-3-HYDROXYPROP-1-ENYL]-4-HYDROXY-3,3,5-TRIMETHYLCYCLOHEXYL]OXY-3-HYDROXY-3-METHYL-5-OXOPENTANOIC ACID	ME865716	0.19	3.56	0.55
[(1R,2R)-3-OXO-2-PENTYLCYCLOPENTYL]ACETIC ACID	ME865532	0.27	3.39	0.43
2-CYCLOHEXYL-2-OXIDANYL-2-PHENYL-ETHANOIC ACID	ME865623	0.29	3.43	0.56
(4R)-4-[(E)-4-HYDROXY-3-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-BUT-1-ENYL]-3,5,5-TRIMETHYL-CYCLOHEX-2-EN-1-ONE	ME865699	0.30	3.26	0.12
1,2,3-TRIETHYL 2-HYDROXYPROPANE-1,2,3-TRICARBOXYLATE	ME865327	0.58	3.13	0.34
EMPENTHRIN	ME865624	0.51	3.17	0.35
1,2,3,3-TETRAMETHYLNORBORNAN-2-OL	ME865640	0.79	3.00	0.61
4-METHYLBENZAMIDE	ME865709	0.72	3.20	0.54
6-HEXYLOXAN-2-ONE	ME865629	0.87	2.72	0.94
ETHYL 3-PHENYLPROPANOATE	ME865449	0.91	2.83	0.75
L-HISTIDYL-L-PROLINE	ME865481	0.15	2.86	0.69
9-HYDROXY-7-ISOPROPYL-1,4A-DIMETHYL-2,3,4,9,10,10A-HEXAHYDROPHENANTHRENE-1-CARBOXYLIC ACID	ME865419	0.29	2.81	0.65
SEBACIC ACID DIMETHYL ESTER	ME865641	0.41	2.89	0.61
HEXAETHYLENE GLYCOL	ME865437	0.48	2.52	0.75
3ALPHA,11BETA-DIHYDROXY-5BETA-ANDROSTANE-17-ONE	ME865528	0.44	2.66	0.80
PENTAETHYLENE GLYCOL	ME865460	0.43	2.69	0.80
5-[2-(3-FURYL)ETHYL]-5,6-DIMETHYL-8A-METHYLOL-3,4,4A,6,7,8-HEXAHYDRONAPHTHALENE-1-CARBOXYLIC ACID	ME865527	0.58	2.92	0.62
2-(BENZOYLOXY)PROPYL BENZOATE	ME865711	0.50	2.74	0.71
BISABOLOL OXIDE A	ME865600	0.53	2.81	0.65
4-(3,12,14-TRIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE	ME865564	0.56	3.07	1.17
(4R)-4-[(3R,5S,9S,10S,12S,13R,14S,17R)-3,12-DIHYDROXY-7-KETO-10,13-DIMETHYL-1,2,3,4,5,6,8,9,11,12,14,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID	ME865551	0.62	3.10	0.97
1-[4-(DIMETHYLAMINO)PHENYL]ETHANOL	ME865371	0.00	3.07	0.75
2-(ACETYLAMMONIO)-4-METHYL-VALERATE	ME865361	0.08	3.00	0.63
3,4,5-TRIHYDROXYBENZOIC ACID [3,4,5-TRIHYDROXY-6-[3-(4-KETO-2,6,6-TRIMETHYL-CYCLOHEX-2-EN-1-YL)-1-METHYL-PROPOXY]TETRAHYDROPYRAN-2-YL]METHYL ESTER	ME865384	0.35	3.00	0.92
2-(7-HYDROXY-6-METHYL-OCTYL)-2H-FURAN-5-ONE	ME865639	0.16	2.82	1.00
APHIDICOLIN	ME865684	0.19	2.93	1.01
(1R,3AS,3BR,5AS,9AS,9BS,11AS)-1-HYDROXY-1,9A,11A-TRIMETHYL-2,3,3A,3B,4,5,5A,6,9,9B,10,11-DODECAHYDROINDEN[4,5-H]ISOCHROMEN-7-ONE	ME865542	0.19	3.23	0.94
3-ETHENYL-3,4A,7,7,10A-PENTAMETHYL-2,5,6,6A,8,9,10,10B-OCTAHYDRO-1H-BENZO[F]CHROMEN-8-OL	ME865458	0.28	3.23	1.16
ATRACTYLENOLIDE III	ME865407	1.90	1.34	0.16
N-BUTYLBENZENESULFONAMIDE	ME865665	1.34	1.35	0.47
DIMETHYL PHTHALATE	ME865504	2.32	0.67	0.30
(9E,11Z)-8-HYDROXYOCTADECA-9,11-DIENOIC ACID	ME865510	1.76	0.14	0.08
4-{1-HYDROXY-2-[(PROPAN-2-YL)AMINO]ETHYL}BENZENE-1,2-DIOL	ME865670	1.41	0.82	0.35
DECAHYDRO-2-NAPHTHALENECARBOXYLIC ACID	ME865498	1.42	0.33	0.65
(E)-3-PHENYLACRYLIC ACID [(1R,2R,3S,4R,6E,10S)-2-HYDROXY-3-ISOPROPYL-6,10-DIMETHYL-11-OXABICYCLO[8.1.0]UNDEC-6-EN-4-YL] ESTER	ME865451	1.42	0.52	0.55
4,4,7A-TRIMETHYL-3A,5,6,7-TETRAHYDRO-3H-INDENE-1-CARBOXYLIC ACID	ME865366	1.29	0.66	1.23
(1R,3R,4R,4AS,8AS)-4-HYDROXY-3,4A,8,8-TETRAMETHYL-4-[2-(5-OXO-2,5-DIHYDROFURAN-3-YL)ETHYL]DECAHYDRONAPHTHALEN-1-YL ACETATE	ME865408	1.18	0.81	1.42
METHYL 9Z-TETRADECENOATE	ME865555	1.03	0.80	1.23
PALMITELAIDIC ACID	ME865350	1.41	0.80	0.95
3-HYDROXYADAMANTANE-1-CARBOXYLIC ACID	ME865650	1.12	0.71	0.91
(2E)-1-(2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)BUT-2-EN-1-ONE	ME865374	1.16	0.77	0.80
2-HYDROXY-5^-KETO-1^,4,4^A-TRIMETHYL-4-VINYL-SPIRO[CYCLOPENTANE-1,6^-DECALIN]-1^-CARBOXYLIC ACID	ME865465	1.18	0.79	0.80
2,4-DIHYDROXYHEPTADEC-16-YN-1-YL ACETATE	ME865450	1.05	0.86	0.94
5BETA-ANDROSTANE-3BETA,17BETA-DIOL	ME865647	1.00	0.88	0.91
N-ACETYLASPARAGINE	ME865434	1.03	0.90	0.90
10-HYDROXYDECANOIC ACID	ME865363	0.96	0.89	0.88
(2S,3R)-5-KETO-4-METHYLENE-2-OCTYL-TETRAHYDROFURAN-3-CARBOXYLIC ACID	ME865589	0.95	0.94	0.92
2-(2-BUTOXYETHOXY)ACETIC ACID	ME865488	0.89	0.86	0.87
BENZYL BUTYL PHTHALATE	ME865442	0.85	0.85	0.85
4-HYDROXY-2,6,6,10,14-PENTAMETHYL-11,13-DIOXATETRACYCLO[8.8.0.02,7.012,17]OCTADECA-4,12(17)-DIENE-3,16-QUINONE	ME865522	0.93	0.86	0.93
1-HEXADECANOYL-RAC-GLYCEROL	ME865538	0.96	0.83	0.93
(6Z,9Z,12Z)-OCTADECA-6,9,12-TRIENOIC ACID METHYL ESTER	ME865455	0.93	0.83	0.95
(2-AMINOETHOXY)[(2R)-2,3-BIS[(9Z,12Z)-OCTADECA-9,12-DIENOYLOXY]PROPOXY]PHOSPHINIC ACID	ME865567	0.93	0.75	0.93
2-[(1R,4S,5R,7R,8S,10S)-4-HYDROXY-5,10-DIMETHYL-11-OXATRICYCLO[6.2.1.01,5]UNDECAN-7-YL]ACRYLIC ACID	ME865515	0.93	0.79	0.94
2,3-DIHYDROXYPROPYL (9E)-OCTADEC-9-ENOATE	ME865558	0.92	0.78	0.96
ALPHA-IONONE	ME865714	0.98	0.88	0.77
ECDYSONE	ME865584	0.95	0.96	0.82
(3AR,4R,5R,6AS)-5-HYDROXY-4-[(1E,3S)-3-HYDROXYOCT-1-EN-1-YL]-HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-2-ONE	ME865581	0.85	1.06	0.78
DIBUTYL PHTHALATE	ME865400	0.89	0.98	0.89
(Z)-2-OCT-7-ENYLPENT-2-ENEDIOIC ACID	ME865666	0.83	0.95	0.83
2-OCT-7-ENYLGLUTARIC ACID	ME865593	0.72	0.89	0.78
(2Z,4E)-5-(1-HYDROXY-2,6,6-TRIMETHYL-4-OXOCYCLOHEX-2-EN-1-YL)-3-METHYLPENTA-2,4-DIENOIC ACID	ME865461	0.82	0.69	0.65
DIETHYLHEXYL ADIPATE	ME865560	0.84	0.68	0.81
(1S,6S,8R,11R)-2,6,9-TRIMETHYL-6-METHYLOL-TRICYCLO[5.4.0.02,9]UNDECANE-8,11-DIOL	ME865519	0.82	0.73	0.82
BIS(2,6-DIMETHYLHEPTAN-4-YL) BENZENE-1,2-DICARBOXYLATE	ME865635	0.80	0.72	0.83
2-[2-(2-BUTOXYETHOXY)ETHOXY]ETHANOL	ME865393	0.77	1.21	0.84
1-(P-TOLYL)CYCLOPROPANECARBOXYLIC ACID	ME865370	0.82	1.10	0.99
(E)-3-(2,4-DIMETHYLPHENYL)ACRYLIC ACID	ME865578	0.80	1.17	0.98
2,5-DITERT-BUTYL-P-BENZOQUINONE	ME865638	0.95	1.03	1.27
2-PROP-2-YNYLOCTANOIC ACID	ME865404	0.85	0.92	1.18
7B-HYDROXYDEHYDROEPIANDROSTERONE	ME865690	0.77	0.96	1.06
(Z)-LIGUSTILIDE	ME865441	0.86	0.96	1.09
TRENBOLONE	ME865679	1.12	1.10	1.07
4-[(E)-5-HYDROXY-3-METHYLPENT-3-ENYL]-3,5,5-TRIMETHYL-1-CYCLOHEX-2-ENONE	ME865394	1.22	1.22	1.02
(5S,6R,7E,9E,11Z,14Z)-6-[[2-[(4-AMINO-4-CARBOXY-BUTANOYL)AMINO]-3-(CARBOXYMETHYLAMINO)-3-KETO-PROPYL]THIO]-5-HYDROXY-EICOSA-7,9,11,14-TETRAENOIC ACID	ME865425	1.26	1.10	1.05
2,6-DIAMINO-4-(PIPERIDIN-1-YL)PYRIMIDIN-1-IUM-1-OLATE	ME865732	1.28	1.13	1.19
10-UNDECYNOIC ACID	ME865514	1.22	1.27	1.19
5.ALPHA.-PREGNAN-3.ALPHA.,17-DIOL-20-ONE 3-SULFATE	ME865492	1.17	1.24	1.23
(2R,3R,4S,5S,6R)-2-[3-(4-HYDROXY-2,6,6-TRIMETHYL-CYCLOHEXEN-1-YL)-1-METHYL-PROPOXY]-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL	ME865701	1.19	1.30	0.81
(3S)-3-METHYL-OXACYCLOTETRADECAN-2-ONE	ME865607	1.03	1.32	1.01
6-HEPTYLOXAN-2-ONE	ME865541	1.07	1.49	0.91
2,5-HEXANEDIONE	ME865518	1.16	1.10	1.52
(2-COUMARAN-5-YL-1-METHYL-ETHYL)-METHYL-AMINE	ME865696	1.49	1.26	1.48
TRAUMATIC ACID	ME865338	0.52	0.83	2.10
FASCICULIC ACID B	ME865569	0.57	1.01	1.33
2-[4-(2-METHYLPROPYL)PHENYL]PROPANOIC ACID	ME865661	0.25	0.73	1.65
5-[(E)-3-HYDROXY-3-METHYL-BUT-1-ENYL]-2-METHYL-CYCLOHEX-5-ENE-1,2,4-TRIOL	ME865675	0.48	0.99	1.58
6-AMINO-1-BENZYL-PYRIMIDINE-2,4-QUINONE	ME865539	0.48	0.78	1.59
(E)-3-(5-ISOPROPYL-3-KETO-4,5,6,7-TETRAHYDRO-1H-ISOBENZOFURAN-4-YL)-2-METHYLOL-ACRYLIC ACID	ME865625	0.43	0.78	1.49
4,4-DIMETHYLCYCLOHEXANE-1,3-QUINONE	ME865529	0.48	1.18	0.87
2-(METHYLTHIO)-1-PHENYL-ETHANONE	ME865456	0.66	1.44	0.66
(3R,5R,8R,9S,10S,13S,14S,17S)-10,13,17-TRIMETHYL-1,2,3,4,5,6,7,8,9,11,12,14,15,16-TETRADECAHYDROCYCLOPENTA[A]PHENANTHRENE-3,17-DIOL	ME865536	0.56	1.45	0.65
4-[(PHENYLTHIO)METHYL]BENZOIC ACID	ME865531	0.40	1.43	0.39
GAMMA-LINOLENOYL-EA	ME865474	0.36	1.35	0.48
(9Z,12Z)-OCTADECA-9,12-DIEN-1-OL	ME865467	0.36	1.20	0.54
METHYL (9Z,12Z,15Z)-OCTADECA-9,12,15-TRIENOATE	ME865405	0.47	1.26	0.67
N-(PROPYLTHIOCARBAMOYL)BENZAMIDE	ME865683	0.01	1.37	0.62
3-METHYLCYCLOPENTADECAN-1-ONE	ME865367	0.15	1.09	0.49
ADIPIC ACID BIS(7-METHYLOCTYL) ESTER	ME865644	0.26	1.12	0.26
MYRISTOLEIC ACID	ME865627	0.39	1.08	0.30
(Z)-7-[(1S,2S,3S,5R)-3-[(4-IODOPHENYL)SULFONYLAMINO]-6,6-DIMETHYL-NORPINAN-2-YL]HEPT-5-ENOIC ACID	ME865570	0.25	1.50	0.04
9-OXOODE	ME865486	0.05	1.22	0.12
N-[[4-(TRIFLUOROMETHYL)PHENYL]THIOCARBAMOYL]BENZAMIDE	ME865682	0.01	1.47	0.31
2,2,4,4,6,6,8,8-OCTAMETHYL-1,3,5,7,2,4,6,8-TETRAOXATETRASILOCANE	ME865431	0.42	0.44	0.43
HEXADEC-15-YNOIC ACID	ME865534	0.72	0.56	0.42
2,2,4,4,6,6-HEXAMETHYL-1,3,5,2,4,6-TRIOXATRISILINANE	ME865433	0.54	0.78	0.70
(3S,8R,9S,10R,13S,14S)-3-HYDROXY-10,13-DIMETHYL-1,2,3,4,7,8,9,11,12,14-DECAHYDROCYCLOPENTA[A]PHENANTHREN-17-ONE	ME865610	0.63	0.52	0.63
DECAMETHYL-1,3,5,7,9,2,4,6,8,10-PENTAOXAPENTASILECANE	ME865723	0.54	0.52	0.60
2,2,4,4,6,6,8,8,10,10,12,12-DODECAMETHYL-1,3,5,7,9,11-HEXAOXA-2,4,6,8,10,12-HEXASILACYCLODODECANE	ME865445	0.56	0.63	0.68
2-[4-(AMINOMETHYL)PHENYL]ACETIC ACID	ME865428	0.65	0.65	0.60
8-HYDROXY-8-(3-OCTYLOXIRAN-2-YL)CAPRYLIC ACID	ME865422	0.60	0.65	0.62
5-(BENZYLAMINO)-3H-1,3,4-THIADIAZOLE-2-THIONE	ME865544	0.63	0.43	1.00
CIS-VACCENIC ACID	ME865588	0.29	0.62	1.11
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-DIHYDROXY-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC ACID METHYL ESTER	ME865631	0.12	0.01	0.02
6-OXO-OCTADECANOIC ACID	ME865546	0.39	0.02	0.38
8-(3-OCTYLOXIRAN-2-YL)OCTANOIC ACID	ME865439	0.39	0.02	0.38
(9R,10S)-9,10,16-TRIHYDROXYPALMITIC ACID	ME865490	0.46	0.15	0.18
N-(1-ADAMANTYL)-1-AMYL-INDOLE-3-CARBOXAMIDE	ME865489	0.28	0.22	0.25
TAUROCHOLIC ACID	ME865596	0.20	0.11	0.21
N-(O-CUMENYLTHIOCARBAMOYL)BENZAMIDE	ME865677	0.01	0.36	0.33
N-THIOCARBAMOYLBENZAMIDE	ME865401	0.01	0.45	0.70
GAMMA-GLUTAMYLGLUTAMINE	ME865452	0.00	3.14	1.79
2-(2-METHYLCOUMARAN-5-YL)ACETIC ACID	ME865380	0.11	2.82	1.81
(4S,5R,6R,7S,8R)-4,6,7,8,9-PENTAHYDROXY-5-[(1-HYDROXYETHYLIDENE)AMINO]-2-OXONONANOIC ACID	ME865469	0.00	2.87	2.12
CARNITINE	ME865345	0.00	2.88	2.08
2,3,4,5-TETRAHYDRO-1H-2-BENZAZEPINE	ME865705	0.00	2.95	1.94
3,4-DIMETHYLBESYLIC ACID	ME865720	0.00	2.95	1.94
N-ACETYLASPARTIC ACID	ME865524	0.00	3.02	1.98
3-AZANYL-5-(MORPHOLIN-4-YLMETHYL)-1,3-OXAZOLIDIN-2-ONE	ME865571	0.00	2.97	2.02
URIC ACID	ME865478	0.00	2.98	2.02
3-BENZAMIDO-2-HYDROXY-3-PHENYL-PROPIONIC ACID METHYL ESTER	ME865713	0.01	2.36	1.21
(E)-7-[(5S,6R)-5-[(E,3S)-3-HYDROXYOCT-1-ENYL]-2-OXABICYCLO[2.2.1]HEPTAN-6-YL]HEPT-5-ENOIC ACID	ME865399	0.57	2.50	1.44
TRIGONELLINE	ME865360	0.46	2.71	1.46
(1R,4S,5S,6R,9R)-5,6-DIHYDROXY-4,11,11-TRIMETHYL-8-METHYLENE-BICYCLO[7.2.0]UNDECAN-3-ONE	ME865503	0.36	2.20	1.60
ETIOCHOLANOLONE	ME865537	0.14	2.24	1.51
2-[(2R)-2-HYDROXYCYCLOHEXYL]ACETIC ACID	ME865680	0.26	2.46	1.72
PGD1	ME865387	0.38	2.32	1.94
3-HYDROXYQUINUCLIDINE-3-CARBONITRILE	ME865373	1.47	3.01	0.48
1,2-DIHYDROXYHEPTADEC-16-YN-4-YL ACETATE	ME865411	1.14	2.45	0.30
6-METHYLOXAN-2-ONE	ME865704	1.31	2.51	0.50
2,5,8,11-TETRAOXATRIDECAN-13-OL	ME865634	0.39	2.56	0.13
8-[(E)-3-HYDROXYBUT-1-ENYL]-1,5-DIMETHYL-6-OXABICYCLO[3.2.1]OCTANE-3,8-DIOL	ME865673	0.17	2.50	0.14
5ALPHA-ANDROSTANE-3BETA,6ALPHA,17BETA-TRIOL	ME865688	0.65	1.78	1.53
(3S,5S,8R,9R,10S,13S,14S)-3-HYDROXY-13-METHYL-2,3,4,5,6,7,8,9,10,11,12,14,15,16-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-ONE	ME865583	1.17	1.98	1.35
GLUCOSAN	ME865573	1.17	1.69	1.36
(1R,4AR)-6-HYDROXY-7-ISOPROPYL-1,4A-DIMETHYL-2,3,4,4B,5,6,10,10A-OCTAHYDROPHENANTHRENE-1-CARBOXYLIC ACID	ME865406	0.18	1.63	1.01
N-(1-METHYL-2-PHENYL-ETHYL)ACETAMIDE	ME865728	0.37	1.89	1.18
(Z)-2-METHYLBUT-2-ENOIC ACID [(4R,6R)-6-ISOVALERYLOXY-11-KETO-3,3,7,9-TETRAMETHYL-4-TRICYCLO[5.4.0.02,8]UNDEC-9-ENYL] ESTER	ME865561	0.30	1.90	1.04
L-GAMMA-GLUTAMYL-S-[(5S,6R,7E,9E,11Z,14Z)-5-HYDROXY-1-METHOXY-1-OXOICOSA-7,9,11,14-TETRAEN-6-YL]-L-CYSTEINYLGLYCINE	ME865501	0.75	2.10	0.81
4-(PROP-1-EN-2-YL)CYCLOHEX-1-ENE-1-CARBALDEHYDE	ME865703	0.48	1.88	0.88
TRIPHENYL PHOSPHATE	ME865617	0.68	1.83	0.82
(E)-5-(3,3-DIMETHYLNORBORNAN-2-YL)PENT-3-EN-2-ONE	ME865530	0.49	1.86	0.42
2-[(2-PHENOXYACETYL)AMINO]ACETIC ACID	ME865497	0.52	2.06	0.69
4-[2-[(1R,4AS,5R,8AS)-6-HYDROXY-5,8A-DIMETHYL-2-METHYLENE-5-METHYLOL-DECALIN-1-YL]ETHYL]-2H-FURAN-5-ONE	ME865424	0.51	2.28	0.49
TETRAETHYLENE GLYCOL	ME865587	0.42	2.15	0.56
TRIS(2-BUTOXYETHYL) PHOSPHATE	ME865604	0.47	2.27	0.64
11-HYDROXY-UNDECANOIC ACID	ME865472	0.75	2.13	1.31
14-HYDROXY-TETRADECANOIC ACID	ME865462	0.97	2.16	1.03
(3AR,5AS,9AS,9BR)-3A,6,6,9A-TETRAMETHYL-1,4,5,5A,7,8,9,9B-OCTAHYDROBENZO[E]BENZOFURAN-2-ONE	ME865438	0.76	2.27	1.10
(2S)-2-AMINO-3-(4-HYDROXYPHENYL)PROPIONIC ACID TERT-BUTYL ESTER	ME865653	0.51	2.45	1.03
(3S,5S,8R,9S,10S,13S,14S)-3-HYDROXY-10,13-DIMETHYL-1-METHYLENE-3,4,5,6,7,8,9,11,12,14,15,16-DODECAHYDRO-2H-CYCLOPENTA[A]PHENANTHREN-17-ONE	ME865621	0.63	2.50	0.95
3-(7-METHYLOCTYL)-3,6-DIHYDRO-1H-FURO[3,4-C]FURAN-4-ONE	ME865669	0.31	2.15	0.96
(5E,9E)-6,10,14-TRIMETHYLPENTADECA-5,9,13-TRIEN-2-ONE	ME865678	0.41	2.35	0.85
THIAMINE	ME865671	0.00	0.64	4.36
2-(DIMETHYLAMINO)BENZALDEHYDE	ME865652	0.00	0.26	4.53
ASPIRIN	ME865646	0.03	0.09	4.71
4-CHLORO-2-NITRO-N-(P-TOLYL)BENZAMIDE	ME865707	0.00	0.06	4.93
[4-(DIMETHYLAMINO)-2-METHYL-PHENYL]PHOSPHINIC ACID	ME865471	0.00	0.06	4.90
4-METHOXY-N^-(2-PHENYLACETYL)BENZOHYDRAZIDE	ME865376	0.00	0.08	4.87
N-(2,6-DIMETHYLPHENYL)-4-METHOXY-BENZAMIDE	ME865420	0.02	0.07	4.81
1,2-DIETHYL BENZENE-1,2-DICARBOXYLATE	ME865413	0.02	0.08	4.84
DEXAMETHASONE	ME865356	0.02	0.08	4.84
(2R,3S,4S,5S,6R)-2-[7-HYDROXY-4-[(Z)-5-HYDROXY-3-METHYL-PENT-3-ENYL]-4A,8,8-TRIMETHYL-3-METHYLENE-DECALIN-2-YL]OXY-6-METHYLOL-TETRAHYDROPYRAN-3,4,5-TRIOL	ME865453	1.44	0.30	1.75
(2S)-6-AMINO-2-[(2S)-2-AMINO-4-CARBOXYBUTANAMIDO]HEXANOIC ACID	ME865372	1.11	1.37	2.49
N-(2,5-DIMETHYLPHENYL)-2-ETHYL-HEXANAMIDE	ME865654	1.26	1.00	2.74
2,4,6-TRIMETHYL-N-[2-(TRIFLUOROMETHYL)PHENYL]BENZENESULFONAMIDE	ME865565	0.22	1.61	1.94
5BETA-DIHYDROTESTOSTERONE	ME865511	0.27	1.64	2.37
6-ACETOXY-5-BENZOYLOXY-7-METHYL-1-(3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL)OXY-1,4A,5,6,7,7A-HEXAHYDROCYCLOPENTA[C]PYRAN-4-CARBOXYLIC ACID	ME865443	0.43	1.47	2.57
D-GLUTAMINE	ME865364	0.01	1.87	3.04
L-PROLYL-L-GLUTAMINE	ME865563	0.00	1.87	3.04
4-HYDROXY-L-GLUTAMIC ACID	ME865429	0.09	2.07	2.63
(2R)-2-AMINOBUTANEDIOIC ACID	ME865323	0.01	2.20	2.79
CYTOSINE	ME865343	0.00	2.15	2.85
(E)-4-KETOPENT-2-ENOIC ACID METHYL ESTER	ME865418	0.22	1.11	3.65
1-(4-AMINOPHENYL)ETHANONE	ME865421	0.21	1.24	3.06
(2S)-4-CARBAMOYL-2-ACETAMIDOBUTANOIC ACID	ME865336	0.00	1.40	3.60
2-(1,2-DIHYDROXYETHYL)-3,4-DIHYDROXY-2H-FURAN-5-ONE	ME865388	0.00	1.70	3.30
N-ACETYLGLUTAMIC ACID	ME865549	0.02	1.63	3.29
GLUTAMIC ACID	ME865359	0.01	1.50	3.47
OXYBENZONE	ME865656	0.01	1.58	3.38
(1R,2S)-3-OXO-2-(2^Z-PENTENYL)-CYCLOPENTANEACETIC ACID	ME865365	0.01	0.02	2.15
4-ISOPROPYLCYCLOHEXANECARBOXYLIC ACID	ME865620	0.18	0.31	2.59
3,3-DIPHENYLBENZO[F]CHROMENE	ME865575	0.45	0.50	2.98
BENZOIC ACID (5-BENZOYLOXY-3-CHLORO-4,6-DIHYDROXY-CYCLOHEXEN-1-YL)METHYL ESTER	ME865543	0.35	0.53	3.20
3-METHOXYCYCLOHEXANECARBOXYLIC ACID	ME865672	0.12	0.22	3.95
2-AMINO-2-(P-TOLYL)ACETIC ACID	ME865559	0.50	0.21	3.89
(2S)-2-AMMONIO-3-(4-TERT-BUTOXYPHENYL)PROPIONATE	ME865566	0.47	0.31	3.65

Factors:

F1	Sample type:aCSF \| Dialysate concentration:N/A
F2	Sample type:Dialysate \| Dialysate concentration:10x
F3	Sample type:Dialysate \| Dialysate concentration:1x

Data matrix