Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for (Study ST003307)

Reversed phase POSITIVE ION MODE (Analysis AN005418)

Metabolite	Structure	F1	F2	F3	F4
2-Butyne-1,4-diol	ME866417	0.51	0.38	0.45	4.40
Isoketocamphoric acid	ME866188	0.44	0.43	0.44	4.40
7-Acetylintermedine	ME866233	NA	1.36	NA	0.29
Orcinol	ME866413	0.05	2.30	0.07	1.07
Kioukasin A	ME866239	0.07	NA	0.07	1.62
Tebupirimfos	ME866238	NA	NA	0.05	1.32
2-Hexenoylcarnitine	ME866420	NA	NA	1.27	0.19
Notoginsenoside R9	ME866388	0.10	0.21	1.53	0.26
Trans-p-Menthane-1,7,8-triol 8-glucoside	ME866431	NA	0.04	1.51	0.30
Germacrene D	ME866125	NA	0.03	1.48	0.37
Xenognosin A	ME866116	NA	0.05	1.49	0.34
Decyl alcohol	ME866406	NA	0.11	1.88	0.42
Tetracosahexaenoic acid, n-3	ME866394	NA	0.12	1.80	0.28
25(R)-Hydroxyprotopanaxadiol	ME866282	NA	0.05	1.80	0.35
NX2 Toxin	ME866408	0.04	0.05	1.78	0.39
Alpha-Elemolic acid	ME866393	NA	0.20	2.01	0.32
Momorcharaside B	ME866105	NA	0.08	1.99	0.23
(S)-Mandelic acid O-beta-D-Glucopyranoside	ME866346	0.13	0.17	1.79	0.54
Soyasapogenol E	ME866576	0.00	0.32	2.02	0.66
Bafilomycin A1(Baf-A1)	ME866424	NA	0.28	1.91	0.62
Fasciculic Acid B	ME866124	NA	0.30	1.90	0.60
Dihydrozeatin	ME866462	NA	0.08	1.97	0.58
DL-4-Hydroxyphenyllactic Acid	ME866115	0.08	0.09	2.01	0.49
(3beta,5alpha,6beta,9alpha,22E,24R)-23-Methylergosta-7,22-diene-3,5,6,9-tetrol	ME866121	NA	0.23	2.02	0.50
DG(8:0/a-17:0/0:0)	ME866118	NA	0.23	2.00	0.54
Xyloketal	ME866200	NA	0.23	2.00	0.53
N-(1-Hydroxypropan-2-yl)icosa-5,8,11,14-tetraenamide	ME866123	NA	0.18	2.08	0.47
Momorcharaside A	ME866410	NA	0.13	2.09	0.55
Betulinic acid	ME866386	NA	0.13	2.12	0.49
Majoroside F1	ME866405	NA	0.11	2.13	0.51
3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate	ME866212	0.13	0.45	2.03	0.34
4-Octylphenol	ME866531	0.15	0.54	2.33	0.56
Hebevinoside IV	ME866548	0.09	0.34	2.66	0.66
Mogrol	ME866284	0.03	0.15	2.92	0.74
Proazulene	ME866175	0.05	0.13	2.89	0.81
Fluocinolone	ME866404	0.06	0.23	2.78	0.76
(3S,5R,6R,7E)-3,5,6-Trihydroxy-7-megastigmen-9-one	ME866201	0.06	0.21	2.76	0.85
5-(6-hydroxy-6-methyloctyl)furan-2(5H)-one	ME866173	0.06	0.19	2.75	0.92
Ibuprofen	ME866375	0.23	0.40	2.28	1.06
3,4-Dimethyl-5-pentyl-2-furanpropanoic acid	ME866372	0.39	0.43	2.23	0.87
5,6,7,8-tetrahydro-2-Naphthoic Acid	ME866419	0.31	0.41	2.25	0.99
Vomifoliol	ME866114	0.33	0.47	2.18	0.94
MG(i-24:0/0:0/0:0)	ME866255	0.32	0.64	2.06	0.77
1,25-Dihydroxy-19-norvitamin D3	ME866275	0.27	0.58	2.18	0.73
N-Methyl-D-Aspartic Acid	ME866595	0.23	0.56	2.18	0.83
Oleic acid	ME866196	0.22	0.56	2.19	0.83
1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one	ME866568	0.09	0.52	2.08	0.87
LysoPA(a-21:0/0:0)	ME866138	0.11	0.65	2.01	0.82
Alpha-Muricholic Acid	ME866640	0.15	0.66	2.05	0.93
Beta-Thujaplicin	ME866110	0.15	0.65	2.10	0.86
Secalciferol	ME866374	0.15	0.53	2.14	1.10
Quinquenoside F1	ME866370	0.19	0.49	2.23	0.98
3-O-(beta-D-Glucopyranosyl)-soyasapogenol B	ME866582	0.11	0.53	2.24	0.99
Soyasapogenol B 24-O-b-D-glucoside	ME866151	0.12	0.56	2.20	0.94
Isokobusone	ME866376	0.16	0.61	2.07	1.02
(20R)-Ginsenoside Rh2	ME866306	0.22	0.61	2.08	0.92
(2alpha,3beta)-20(29)-Lupene-2,3,28-triol	ME866339	0.19	0.60	2.10	0.96
Tsugaric acid A 21-glucosyl ester	ME866553	0.17	0.61	2.11	0.93
Glucomannan	ME866354	0.15	0.51	2.15	0.97
Momordicoside D	ME866367	0.17	0.54	2.18	0.97
Etaspirene	ME866569	0.21	0.57	2.12	0.96
Ginsenoside Rg3	ME866295	0.19	0.56	2.16	0.93
Lactitol	ME866379	0.17	0.57	2.15	0.96
Ginsenoside Rk1	ME866545	0.06	0.19	2.38	0.48
3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate	ME866573	0.05	0.11	2.40	0.61
Cyclo(his-pro)	ME866619	0.05	0.16	2.49	0.62
Matricin	ME866402	0.08	0.19	2.32	0.82
Ursolic acid	ME866181	0.01	0.30	2.19	0.68
Ginsenoside Rh7	ME866411	0.01	0.27	2.24	0.80
Momordicoside C	ME866112	0.01	0.38	2.24	0.77
Psoralen	ME866439	0.30	0.23	2.38	0.77
Tetracosahexaenoic acid	ME866428	0.02	0.43	2.45	0.92
(20E)-Ginsenoside F4	ME866434	0.07	0.43	2.40	0.95
6-deoxoteasterone	ME866130	0.06	0.48	2.36	0.93
Lithocholic acid	ME866650	0.05	0.48	2.35	0.94
6,9,12,15,18,21-Tetracosahexaenoic acid	ME866585	0.09	0.52	2.31	0.88
(+)-Dehydrovomifoliol	ME866427	0.15	0.43	2.28	0.91
3-Hydroxyibuprofen	ME866090	0.12	0.39	2.40	0.77
LysoSM(d18:1)	ME866211	0.23	0.44	2.40	0.73
(7-methoxy-1-benzofuran-2-yl)-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]methanone	ME866578	0.26	0.37	2.38	0.93
3,5-Dihydroxy-6,7-megastigmadien-9-one	ME866575	0.17	0.37	2.44	0.90
P-Benzosemiquinone	ME866453	0.19	0.33	2.45	0.96
Eremopetasinorol	ME866426	0.16	0.24	2.65	0.85
N-Palmitoyl Cysteine	ME866579	0.06	0.31	2.52	0.82
Eremopetasidione	ME866177	0.15	0.34	2.56	0.78
Metabolite B	ME866632	0.12	0.39	2.50	0.80
2-Phenylethanol glucuronide	ME866093	0.21	0.31	2.52	0.84
4-[(2R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide	ME866192	0.15	0.30	2.53	0.93
4-O,6-O-Benzylidene-alpha-D-glucopyranose	ME866358	0.13	0.30	2.57	0.89
15-Deoxyprostaglandin J2	ME866135	0.09	1.13	1.33	0.68
Cuminaldehyde	ME866401	0.19	1.39	1.04	0.96
Vanilloylglycine	ME866429	0.43	0.46	1.83	0.79
13,16-Docosadienoic acid	ME866259	0.21	0.44	1.75	0.87
Barringtogenol C	ME866382	0.06	0.57	1.79	0.74
NILOTICIN	ME866324	0.52	0.82	1.56	0.99
Cis-Dihydrocarvone	ME866378	0.56	0.78	1.56	1.04
Soyasapogenol F	ME866273	0.59	0.81	1.52	1.00
Cytidine	ME866611	0.64	0.83	1.53	0.89
Tuliposide A	ME866637	0.66	0.78	1.54	0.96
(Z)-3-Methyl-2-(2-pentenyl)-2-cyclopenten-1-one	ME866243	0.60	0.78	1.58	0.97
Myristoleic acid	ME866287	0.58	0.68	1.69	1.03
Longicamphenylone	ME866538	0.50	0.72	1.69	1.03
Pentamethylchromanol	ME866380	0.42	0.76	1.70	1.01
1-Methyl-1,3-cyclohexadiene	ME866136	0.45	0.77	1.67	1.02
Ginsenoside C-K	ME866274	0.46	0.77	1.67	0.99
Hexadeca-7,10,13-trienoic acid	ME866169	0.49	0.79	1.63	0.98
Eicosapentaenoic acid	ME866194	0.46	0.79	1.62	1.02
Mexiletine	ME866113	0.47	0.77	1.64	1.04
Lotaustralin	ME866455	0.51	0.76	1.69	0.93
Indoleacrylic acid	ME866362	0.51	0.68	1.77	0.95
Eugenol	ME866418	0.48	0.72	1.72	0.99
Palitantin, (+)-	ME866226	0.47	0.73	1.73	0.97
3-Oxo-12,18-ursadien-28-oic acid	ME866511	0.45	0.73	1.75	0.94
9,19-Cyclolanost-25-ene-3,24-diol	ME866603	0.41	0.73	1.76	0.96
Ginsenoside Rg1	ME866645	0.19	0.74	1.78	1.20
Glycyl-leucine	ME866447	0.49	0.63	1.87	0.95
Oleanolic aldehyde	ME866377	0.25	0.63	1.99	1.03
Soyasapogenol B	ME866165	0.27	0.64	1.96	1.03
Epoxyeremopetasinorol	ME866397	0.24	0.69	1.92	1.02
Ginsenoside Rg5	ME866355	0.23	0.68	1.94	1.01
Ginsenoside Rh3	ME866334	0.27	0.67	1.94	0.98
Vinylcyclohexene	ME866570	0.28	0.66	1.96	0.96
Spirotaccagenin	ME866596	0.27	0.61	2.03	0.95
Betulin	ME866307	0.30	0.63	1.99	0.94
Sinapic Acid	ME866500	0.30	0.62	2.01	0.93
Dehydrovomifoliol	ME866642	0.35	0.60	1.97	0.97
Sophoradiol	ME866542	0.33	0.65	1.94	0.93
9-Tetradecenoic acid	ME866185	0.38	0.69	1.88	0.90
4a-Carboxy-4b-methyl-5a-cholesta-8,24-dien-3b-ol	ME866166	0.34	0.77	1.80	0.88
PA(TXB2/20:3(8Z,11Z,14Z))	ME866182	0.42	0.71	1.81	0.92
Protopanaxatriol	ME866311	0.36	0.74	1.81	0.94
Furfural	ME866356	0.39	0.73	1.76	1.02
Maniladiol	ME866139	0.36	0.73	1.78	1.03
D6-Ambrettolide	ME866337	0.32	0.73	1.80	1.02
Parasorbic acid	ME866109	0.28	0.74	1.82	1.01
13,16,19-Docosatrienoic acid	ME866602	0.28	0.72	1.88	0.95
22-Angeloylbarringtogenol C	ME866147	0.30	0.67	1.89	1.04
Soyasapogenol C	ME866171	0.34	0.71	1.85	0.95
Alpha-Irone	ME866158	0.33	0.71	1.84	0.99
Isocyperol	ME866560	0.32	0.71	1.86	0.97
Cyclooctyne	ME866193	0.37	0.68	1.85	0.99
2(5H)-Furanone	ME866146	0.35	0.68	1.85	1.03
Gliocladic Acid	ME866167	0.34	0.68	1.87	1.01
Methyl Jasmonate	ME866651	0.39	0.53	1.99	1.09
Cycloart-23-ene-3beta,25-Diol	ME866610	0.42	0.59	1.99	0.89
3-(4-Hydroxy-3-methoxyphenyl)-2-methylpropionic acid	ME866577	0.32	0.56	2.07	0.94
4-Vinylcyclohexene	ME866241	0.37	0.55	2.09	0.86
Dehydrophytosphingosine	ME866499	0.41	0.53	2.07	0.91
Glycyrrhetinic acid	ME866351	0.28	0.84	1.67	1.05
Cyperolone	ME866353	0.24	0.80	1.77	0.99
Dihydrotachysterol	ME866131	0.27	0.84	1.72	0.97
Cortisone acetate	ME866641	0.36	0.88	1.65	0.89
Alisol A	ME866364	0.28	0.89	1.66	0.95
(R)-Apiumetin	ME866507	0.25	0.94	1.64	0.88
Ruscogenin	ME866119	0.07	0.82	1.75	0.85
Beta-D-ribosylnicotinate	ME866492	0.27	0.75	1.94	0.77
N,n-Bis(2-hydroxyethyl)dodecanamide	ME866301	0.23	0.81	1.85	0.83
Epinepetalactone	ME866415	0.55	1.25	0.94	1.03
12-Ketodeoxycholic acid	ME866562	0.48	1.16	1.12	1.04
1-Naphthol	ME866390	0.57	1.03	1.24	1.02
Delta-CEHC	ME866170	0.60	1.08	1.16	0.99
8-Hydroxyquinoline	ME866441	0.90	0.87	1.31	0.87
Gluconolactone	ME866488	0.90	0.76	1.41	0.96
Xanthine	ME866480	0.85	0.82	1.35	0.97
N-Acetyl-D-galactosamine	ME866652	0.84	0.85	1.30	1.02
2-(3,7,11-Trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid	ME866458	0.87	0.82	1.33	1.02
Chenodeoxycholylserine	ME866254	0.89	0.81	1.32	1.02
L-Threonine	ME866509	0.57	0.91	1.45	0.90
3,4-dihydroxyphenylacetic Acid	ME866433	0.56	0.96	1.34	1.02
Oleanolic Acid	ME866590	0.59	0.95	1.35	0.99
9,10-Epoxystearic acid	ME866195	0.59	0.89	1.42	1.00
Epigoitrin	ME866464	0.59	0.86	1.43	1.06
Pseudouridine	ME866508	0.74	0.91	1.35	0.89
2-Hydroxypurine	ME866621	0.76	0.84	1.35	1.02
2-Hydroxyadenine	ME866319	0.73	0.89	1.34	0.98
Dihydroceramide C2	ME866258	0.67	0.90	1.37	0.97
Cholylsarcosine	ME866285	0.74	0.75	1.51	1.01
Hypoxanthine	ME866314	0.73	0.81	1.46	0.95
Pyroglutamic Acid	ME866300	0.71	0.84	1.43	0.95
Alpha-Terpineol propanoate	ME866204	0.55	0.93	1.28	1.24
Solutol HS 15	ME866252	0.56	0.87	1.36	1.21
4,5-Dihydrovomifoliol	ME866247	0.41	0.83	1.44	1.37
Ginsenoside Re	ME866127	0.40	0.83	1.51	1.23
N-Undecanoylglycine	ME866251	0.41	0.76	1.59	1.25
2-Pentyl-3-phenyl-2-propenal	ME866363	0.11	1.14	1.38	1.04
Citreoviridinol A1	ME866369	0.19	1.01	1.36	1.08
Fasciculol C	ME866126	0.23	1.03	1.48	0.99
3alpha-Hydroxyoreadone	ME866435	0.39	1.07	1.29	1.04
4alpha-Methylzymosterol	ME866152	0.47	1.01	1.35	0.98
Helinorbisabone	ME866581	0.46	1.01	1.35	0.99
3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid	ME866357	0.40	1.01	1.43	0.93
(R)-3-Hydroxy-5-phenylpentanoic acid	ME866389	0.40	1.03	1.41	0.91
Jacarandic acid	ME866132	0.43	0.99	1.41	0.97
Gibberellin A8-catabolite	ME866174	0.40	1.01	1.40	0.98
Mycorradicin	ME866572	0.40	1.03	1.38	0.96
Diethyltoluamide	ME866344	0.32	0.97	1.50	0.97
ANETHOLE	ME866407	0.37	0.94	1.47	1.04
Cinnamyl acetate	ME866392	0.44	0.94	1.47	0.98
Sanchinoside B1	ME866155	0.25	0.89	1.59	1.12
Dalfopristin	ME866128	0.48	0.89	1.46	1.07
Notoginsenoside K	ME866336	0.43	0.86	1.51	1.11
Murrayenol	ME866490	0.38	0.89	1.56	1.02
Ursodeoxycholic acid	ME866313	0.41	0.82	1.61	1.03
Coumarin	ME866359	2.01	1.16	0.08	1.04
Schisandrin B	ME866594	1.99	1.24	0.01	1.02
Isocolumbin	ME866472	2.07	1.00	0.31	0.96
Carbamothioic acid, diethyl-	ME866409	1.97	0.94	0.38	1.11
XI-Dihydro-2-methyl-3(2H)-thiophenone	ME866635	2.03	0.91	0.38	1.12
Coniferaldehyde	ME866385	2.32	0.91	0.23	1.03
Kievitone	ME866564	2.33	1.02	0.06	1.04
Schizandrin	ME866144	2.24	1.08	0.13	0.89
Hovenine A	ME866546	2.89	0.83	0.07	0.81
3-Amino-1,4-dimethyl-5H-pyrido[4,3-b]indole	ME866104	2.53	0.73	0.24	1.19
Acetylisoniazid	ME866129	2.53	0.91	0.19	0.82
Epothilone D	ME866304	2.64	0.82	0.14	0.99
Histidylleucine	ME866446	1.27	1.24	NA	0.47
Milbemycin beta2	ME866140	1.31	1.28	NA	0.40
Schisantherin B	ME866552	1.25	0.96	NA	0.78
Kanzonol O	ME866318	1.23	1.06	NA	0.53
Myotoxin A	ME866557	1.30	1.00	NA	0.60
6-Dehydrotestosterone glucuronide	ME866133	2.03	0.67	NA	0.51
Desogestrel	ME866366	1.76	0.90	0.06	0.56
Lappaol C	ME866381	1.74	0.75	NA	0.69
Coniferyl alcohol	ME866352	1.56	0.82	NA	0.73
Doxazosin	ME866145	1.65	0.74	NA	0.82
Prenalterol	ME866631	1.72	1.68	0.03	0.57
PS(22:2(13Z,16Z)/15:0)	ME866222	1.77	1.35	0.08	0.88
Estradiol-17alpha 3-D-glucuronoside	ME866330	1.66	1.37	0.03	1.08
(2S,3S)-3-Decyl-2-Hydroxy-2-(3-Methoxy-3-oxopropyl)butanedioic Acid	ME866296	1.48	1.42	0.09	1.06
Cajanol	ME866567	1.54	1.46	0.03	1.00
2-Hydroxyacetophenone	ME866565	1.74	1.09	0.34	1.08
Pinolidoxin	ME866153	1.78	1.15	0.32	0.91
N,N-Dimethylsphingosine	ME866371	1.58	1.17	0.23	1.06
4-oxo-Retinoic acid	ME866335	1.49	1.28	0.28	1.06
Cysteinylhydroxyproline	ME866474	1.41	1.28	0.32	1.06
Actein	ME866213	1.16	0.69	1.20	1.21
Dillanol	ME866555	1.43	0.52	1.39	0.93
PA(20:3(8Z,11Z,14Z)/15:0)	ME866214	1.28	0.67	1.27	0.98
16-Hydroxyhexadecanoic acid	ME866150	1.04	0.87	0.92	1.43
Behenic acid	ME866322	0.79	0.85	1.10	1.48
Annonacin	ME866291	1.10	1.01	0.53	1.62
N-Methyl-1-deoxynojirimycin	ME866506	0.93	1.09	0.74	1.36
Carteolol	ME866395	1.25	1.30	0.47	0.93
Rubschisandrin	ME866331	1.36	1.24	0.48	0.92
Thr Phe	ME866092	1.32	1.27	0.47	0.90
Gamma-Glu-leu	ME866099	1.28	1.35	0.29	1.10
Enalaprilat	ME866644	1.27	1.40	0.28	1.01
Tridihexethyl	ME866277	1.23	1.44	0.28	0.97
4-[[4-[(1-propylsulfonylpiperidin-4-yl)methyl]phenyl]methoxy]pyridine	ME866361	1.02	1.39	0.41	1.11
Cinncassiol C2	ME866345	1.05	1.36	0.44	1.09
7a-Hydroxyandrost-4-ene-3,17-dione	ME866551	1.08	1.30	0.51	1.07
Ile Phe	ME866107	1.21	1.26	0.47	1.08
Butyrylcarnitine	ME866387	1.12	1.35	0.43	1.05
Ganodermic acid TQ	ME866529	1.10	1.34	0.44	1.08
Cerulenin	ME866101	1.18	1.29	0.47	1.05
Porphobilinogen	ME866461	1.18	1.31	0.44	1.05
Phe Ile	ME866111	1.19	1.33	0.43	1.02
Phe Val	ME866436	1.16	1.35	0.42	1.02
4-Piperidinone, 1-hydroxy-2,2,6,6-tetramethyl-	ME866414	1.20	1.10	0.73	1.02
4-Amino-5-hydroxymethyl-2-methylpyrimidine	ME866609	1.23	1.10	0.72	0.98
5-Hydroxy-3,3^,4^,7,8-pentamethoxyflavone	ME866245	1.27	1.10	0.69	0.98
5-HPETE	ME866639	1.27	1.07	0.69	1.06
CHEBI:69439	ME866432	1.31	1.06	0.68	1.07
Octadecanamide	ME866534	1.29	1.05	0.70	1.07
Isoleucylproline	ME866416	1.26	1.12	0.65	1.04
Methylguanidine	ME866600	1.32	1.09	0.67	1.00
2-n-Propyl-4-oxopentanoic acid	ME866347	1.23	1.00	0.84	1.02
Pyrroline	ME866486	1.21	1.01	0.83	1.03
Ifosfamide	ME866583	1.23	1.03	0.78	1.05
Desmethylmisonidazole	ME866618	1.22	1.06	0.75	1.05
Neoliquiritin 2^^-apioside	ME866266	1.25	1.05	0.75	1.04
Norrubrofusarin 6-beta-gentiobioside	ME866494	1.30	1.02	0.81	0.95
8-Amino-7-oxononanoic acid	ME866190	1.30	1.01	0.77	1.04
Dibutylamine	ME866437	1.36	0.99	0.77	1.02
1-Methyl-2-Pyrrolidinone	ME866440	1.43	1.02	0.64	1.10
Ligustroside	ME866360	1.35	1.15	0.57	0.99
2-Phenylacetamide	ME866425	1.28	1.12	0.60	1.11
Curdione	ME866261	1.29	1.16	0.57	1.07
Leucylproline	ME866421	1.32	1.14	0.56	1.06
5-Hydroxyoct-2-enedioylcarnitine	ME866493	0.91	1.32	0.62	1.01
(13E)-11a-Hydroxy-9,15-dioxoprost-13-enoic acid	ME866293	0.96	1.35	0.54	1.04
Marrubiin	ME866550	0.98	1.30	0.59	1.03
Epsilon-(Carboxymethyl)lysine	ME866477	0.98	1.22	0.72	1.01
Val Val	ME866459	0.97	1.23	0.69	1.04
Fasoracetam	ME866636	0.94	1.20	0.75	1.06
(S)-(-)-Perillyl alcohol	ME866265	0.93	1.17	0.79	1.07
Crotetamide	ME866117	1.01	1.17	0.76	1.01
Isopentyl beta-D-glucoside	ME866187	0.99	1.16	0.78	1.02
2-Hydroxypent-3-enenitrile	ME866423	1.03	1.14	0.75	1.09
KAPA	ME866184	1.07	1.15	0.73	1.05
MJDBISSP00000002	ME866521	1.06	1.13	0.76	1.05
P-Coumaric Acid	ME866654	1.10	1.19	0.67	1.04
Phenylacetic acid	ME866321	1.10	1.18	0.69	1.01
Val Ile	ME866094	1.03	1.22	0.66	1.04
Gibberellin A19	ME866143	1.01	1.18	0.72	1.05
Carotol	ME866108	1.04	1.17	0.70	1.08
Ile Val	ME866634	1.05	1.19	0.68	1.08
Isolubimin	ME866203	1.15	1.20	0.55	1.15
Phe Gly	ME866451	1.09	1.23	0.58	1.09
Ile Ala	ME866625	1.13	1.21	0.60	1.06
2-Phenyl-1,3-propanediol monocarbamate	ME866630	1.11	1.23	0.58	1.06
5-Megastigmen-7-yne-3,9-diol 3-glucoside	ME866142	1.12	1.25	0.57	1.05
Diethanolamine	ME866633	1.04	1.21	0.65	1.09
S-(2-Carboxyethyl)-L-cysteine	ME866452	1.06	1.21	0.62	1.12
Ile Ile	ME866100	1.11	1.20	0.62	1.08
Ile Leu	ME866422	1.09	1.20	0.62	1.10
2,2-Dimethyl-5-hydroxy-1-pyrrolidinyloxy	ME866091	1.10	1.21	0.64	1.03
Leucylleucine	ME866103	1.07	1.21	0.64	1.07
Val Leu	ME866443	1.07	1.22	0.64	1.05
3-Ketosphingosine	ME866230	1.08	0.85	1.23	0.84
Manoyl oxide	ME866242	1.10	0.77	1.30	0.88
Alisol B	ME866524	1.21	0.90	0.98	1.04
Alpha-Terpineol acetate	ME866283	1.22	0.93	0.95	0.98
Zearalanone	ME866320	1.22	0.92	0.96	0.99
Palmitic amide	ME866528	1.13	0.93	1.01	0.99
Clausarinol	ME866089	1.14	0.91	1.01	1.04
Alpha-Ionone	ME866608	1.12	0.89	1.05	1.03
Psilostachyin	ME866556	1.14	0.89	1.05	1.03
(3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol	ME866527	1.14	0.89	1.03	1.05
Chavicol	ME866558	1.12	0.90	1.04	1.05
Dodecanol	ME866271	1.11	0.90	1.03	1.05
Daucol	ME866209	1.10	0.81	1.14	1.09
4-(1,1,3,3-Tetramethylbutyl)-phenol	ME866263	1.04	0.82	1.23	0.97
D-(+)-dihydrocarvone	ME866198	1.08	0.81	1.19	1.02
Geranylcitronellol	ME866614	1.04	0.84	1.19	1.00
Homodihydrojasmone	ME866199	1.05	0.84	1.19	1.00
Polyoxyethylene 40 monostearate	ME866341	0.99	0.81	1.28	0.97
Pubesenolide	ME866269	0.99	0.83	1.23	1.01
(E)-6,10-Dimethyl-9-methylene-5-undecen-2-one	ME866205	1.11	0.86	1.15	0.93
4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone	ME866530	1.07	0.86	1.17	0.94
(Z)-9-Cycloheptadecen-1-one	ME866260	1.07	0.87	1.17	0.91
Gonal	ME866272	1.12	0.83	1.14	1.02
Arctiol	ME866526	1.12	0.86	1.11	1.00
4-Methyl-5-Thiazoleethanol	ME866626	1.10	0.85	1.13	0.99
Sclareol oxide	ME866605	1.11	0.86	1.12	0.99
Cis-Quinceoxepane	ME866248	1.02	0.89	1.12	1.03
(Z)-Farnesol	ME866207	1.05	0.87	1.14	1.01
Traumatin	ME866384	1.07	0.91	1.07	1.01
Galactopinitol A	ME866497	1.04	0.92	1.10	0.96
Oleamide	ME866292	1.08	0.89	1.11	0.97
(+/-)-(Z)-2-(5-Tetradecenyl)cyclobutanone	ME866532	1.08	0.89	1.11	0.97
Thymidine	ME866454	0.87	1.10	1.05	0.81
Capsidiol	ME866305	0.84	0.90	1.26	0.97
L-Asparagine	ME866489	0.79	0.92	1.29	0.93
Cytosine	ME866615	0.78	1.00	1.16	0.97
Adenine	ME866483	0.81	0.97	1.18	0.99
5^-Phosphoribosyl-N-formylglycinamide	ME866487	0.78	0.97	1.20	0.97
Camelliagenin C	ME866312	0.77	0.97	1.20	0.99
1,25-Dihydroxyvitamin D3-26,23-lactone	ME866588	0.72	0.97	1.25	0.96
6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine	ME866484	0.73	0.99	1.21	0.96
Pantothenic Acid	ME866571	0.70	0.98	1.21	1.02
(5xi,9xi,13xi,18xi,19beta)-3-Oxolup-20(29)-en-28-oic Acid	ME866315	0.68	0.99	1.24	0.99
C2 PHYTOCERAMIDE	ME866264	0.68	0.96	1.26	1.01
(Z)-4-Hydroxy-6-dodecenoic acid lactone	ME866157	0.79	0.91	1.24	1.03
(3E,5E)-1,3,5-octatriene	ME866338	0.74	0.93	1.26	1.00
Risbitin	ME866172	0.73	0.95	1.24	1.00
4-Hydroxynonenal	ME866328	0.76	0.91	1.28	1.00
Dihydroceramide	ME866262	0.74	0.90	1.30	1.00
Brassidic acid	ME866164	0.90	0.87	1.18	1.13
5,6-Epoxy-8,11,14-eicosatrienoic acid	ME866186	0.75	1.01	1.14	1.03
Ile Ser	ME866476	0.75	1.04	1.09	1.05
Cnidilide	ME866141	0.87	1.05	1.05	0.93
1,2,3,4-Tetrahydronaphthalene	ME866309	0.86	1.05	1.02	1.01
4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone	ME866308	0.85	1.02	1.07	1.01
1-Methyl-2-hydroadenosine	ME866628	0.83	1.03	1.06	1.03
Guanine	ME866466	0.82	1.04	1.05	1.03
5^-Deoxyadenosine	ME866475	0.79	1.05	1.09	0.96
9(S)-HPODE	ME866510	0.82	1.00	1.13	1.00
Beta-Cortol	ME866512	0.82	1.00	1.12	1.01
Adenosine	ME866473	0.85	1.02	1.09	0.97
Germacrone	ME866549	0.83	1.01	1.11	0.98
L-Serine	ME866504	0.94	0.88	1.22	0.94
Stachyose	ME866537	0.96	0.97	1.11	0.92
2-Keto-6-acetamidocaproate	ME866302	0.98	0.92	1.16	0.93
Niacinamide	ME866481	0.98	0.93	1.15	0.92
9H-Purine-9-ol	ME866463	0.80	0.95	1.17	1.06
Alpha,gamma-Onoceradienedione	ME866597	0.85	0.92	1.19	1.05
4-Hydroxymethylpyrazole	ME866607	0.88	0.90	1.20	1.03
M-Xylene	ME866329	0.86	0.91	1.20	1.03
Euscaphic acid	ME866589	0.85	0.94	1.18	1.02
N-Methyl-2-pyrrolidinone	ME866456	0.88	0.92	1.18	1.01
4-Aminobutyraldehyde	ME866638	0.93	0.96	1.09	1.02
N-Stearoyl Valine	ME866246	0.96	0.96	1.08	1.01
Ornidazole	ME866398	0.95	0.95	1.09	1.02
Farnesyl acetone	ME866544	0.90	0.97	1.12	0.99
Alpha-curcumene	ME866276	0.92	0.98	1.09	0.99
Benzeneacetonitrile	ME866156	0.91	0.98	1.08	1.01
N,N-Dimethyldodecylamine-N-oxide	ME866149	0.96	0.93	1.10	1.05
3,5,5-Trimethyl-1,2-cyclohexanedione	ME866505	0.98	0.91	1.12	1.03
Lauryldiethanolamine	ME866563	0.97	0.91	1.13	1.01
Alpha-Cyperol	ME866210	0.95	0.92	1.15	0.97
Cyclopentanol	ME866593	0.94	0.92	1.15	0.98
Styrene	ME866655	0.90	0.94	1.14	1.01
(+/-)7-epi Jasmonic Acid	ME866342	0.92	0.92	1.14	1.02
9-Hydroxylinoleic acid	ME866178	0.93	0.93	1.13	1.00
2-Amino-4-oxo-6-(1^,2^-dioxoprolyl)-7,8-dihydroxypteridine	ME866599	0.88	0.99	1.11	0.96
Sucrose	ME866502	0.91	1.00	1.09	0.94
9(S)-HODE	ME866333	0.86	0.95	1.17	0.99
Alpha-Bisabolol oxide B	ME866323	0.85	0.97	1.14	0.99
Uracil	ME866316	0.86	0.96	1.15	0.99
Shikimic acid	ME866236	0.86	0.96	1.18	0.95
D-Gal alpha 1->6D-Gal alpha 1->6D-Glucose	ME866267	0.87	0.97	1.15	0.95
MG(0:0/18:1(12Z)-O(9S,10R)/0:0)	ME866522	0.89	0.96	1.14	0.96
Acetolein	ME866624	0.84	1.19	0.84	1.04
Aminocaproic acid	ME866498	0.83	1.22	0.80	1.02
Rimantadine	ME866148	0.83	1.25	0.84	0.90
3-ethylphenyl Sulfate	ME866442	0.77	1.25	0.85	0.96
Carvone	ME866154	0.82	1.23	0.82	0.97
Myristic acid	ME866365	1.02	0.95	1.00	1.11
Cidofovir	ME866227	1.02	1.08	0.90	0.95
Cnp-maltotrioside	ME866501	1.00	1.09	0.91	0.94
3-Iodoprop-2-yn-1-yl Butylcarbamate	ME866223	1.02	1.06	0.96	0.91
Fagomine	ME866229	1.04	1.02	0.98	0.94
Lactose	ME866649	1.02	1.02	0.97	0.97
P-Cymene	ME866249	1.00	1.04	0.96	0.97
MJDBISSP00000009	ME866519	0.99	1.04	0.89	1.11
13(S)-Hydroperoxylinolenic acid	ME866120	1.00	1.05	0.88	1.09
L-Glutamine	ME866467	1.00	1.05	0.89	1.07
Olpadronic acid	ME866225	1.02	1.03	0.92	1.06
Spirolide E	ME866176	0.99	1.04	0.92	1.07
(S,S)-Butane-2,3-diol	ME866516	0.98	1.03	0.94	1.06
6-Deoxocastasterone	ME866289	1.08	1.01	0.90	1.07
4-Hydroxybenzaldehyde	ME866622	1.07	0.99	0.95	1.05
Triisopropanolamine	ME866612	1.06	1.02	0.92	1.02
1,2,5-Trihydroxypyrrole-3-sulfonic acid	ME866518	1.07	1.00	0.93	1.03
Epsilon-Caprolactam	ME866095	1.08	1.01	0.93	1.01
Arkofix	ME866228	1.10	1.02	0.92	0.98
2-(Octadecyloxy)ethanol	ME866317	1.05	1.04	0.90	1.04
2-Pyrrolidinone	ME866623	1.04	1.04	0.90	1.03
15-keto-PGE1	ME866348	1.03	1.05	0.91	1.00
N-Acetyl-D-mannosamine	ME866586	1.04	1.05	0.90	1.00
Indole	ME866647	1.06	1.04	0.91	0.98
MJDBISSP00000001	ME866520	1.07	1.05	0.89	1.00
Chlorobenzene	ME866438	1.06	1.04	0.91	1.00
P-CHLOROPHENYLALANINE	ME866221	1.07	1.04	0.90	1.00
Trans-2-Hexenal	ME866517	0.98	1.05	0.94	1.03
Icofungipen	ME866539	0.98	1.08	0.91	1.00
Imidazolone A	ME866450	1.00	1.06	0.91	1.02
Trans-4-Aminocyclohexanecarboxylic acid	ME866604	1.00	1.06	0.91	1.01
3-Hydroxy-4-aminopyridine sulfate	ME866627	1.03	1.01	0.94	1.04
Deoxycholylarginine	ME866197	1.04	1.02	0.94	1.03
Ethyl hydrogen fumarate	ME866601	1.04	1.02	0.94	1.02
Maltol	ME866587	1.04	1.03	0.93	1.02
DG(16:1(9Z)/14:1(9Z)/0:0)	ME866270	1.03	1.03	0.93	1.03
Indole-3-Carboxaldehyde	ME866648	1.03	1.03	0.93	1.03
2-hydroxy-3-methyl-2-Cyclopenten-1-one	ME866514	1.01	1.05	0.93	1.00
4-Mercapto-ethyl-pyridine	ME866471	1.02	1.04	0.93	1.01
PA(a-15:0/PGF1alpha)	ME866513	1.02	1.04	0.93	1.02
Daunosamine	ME866327	1.00	1.03	0.96	1.01
Piperidine	ME866220	1.02	1.02	0.94	1.02
2-(Diisopropylamino)ethanol	ME866535	1.02	1.03	0.94	1.00
Hexenal	ME866646	1.02	1.03	0.95	1.00
Butylisopropylamine	ME866218	1.01	1.03	0.95	1.01
Cyclohexane	ME866217	1.02	1.03	0.95	1.01
Octylamine	ME866219	1.02	1.03	0.95	1.01
5-Hydroxycapsanthin-5,6-epoxide	ME866543	1.02	1.01	0.98	0.99
Jasmolone	ME866340	1.01	1.00	0.99	0.99
O-Toluidine	ME866448	1.01	1.00	1.00	1.00
Dopamine	ME866396	1.01	1.01	0.97	1.03
PG(i-12:0/20:4(5Z,8Z,11Z,14Z)-OH(18R))	ME866303	1.00	1.01	0.97	1.04
Dihydrouracil	ME866616	0.99	1.01	0.99	1.02
2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate	ME866256	1.00	1.01	0.98	1.01
5-Methyl-2-furaldehyde	ME866515	0.99	1.01	0.97	1.02
2,5-Heptadien-1-ol	ME866168	0.92	1.05	0.99	0.99
5,6,8-Trihydroxy-2-methylbenzo[g]chromen-4-one	ME866606	0.93	1.07	0.95	1.02
Trans-Cinnamic acid	ME866656	0.93	1.06	0.96	1.02
Ala-Leu	ME866449	0.92	0.99	1.03	1.05
4-Hydroxyquinoline	ME866096	0.93	1.01	1.03	1.00
2-Cyclopentene-1,4-dione	ME866580	0.93	1.01	1.02	1.03
L-Tryptophan	ME866465	0.94	1.01	1.01	1.02
Nuatigenin	ME866244	0.98	0.98	1.01	1.05
12S-HHT	ME866160	0.95	1.03	0.98	1.03
Guanosine	ME866332	0.96	1.01	1.00	1.03
Cafestol	ME866297	0.96	1.01	0.99	1.04
Ecklonialactone A	ME866161	0.97	1.01	0.98	1.04
9,12,13-TriHOME	ME866294	1.08	0.96	1.01	0.99
P-Tolualdehyde	ME866561	1.06	0.95	1.02	1.01
Dihydrojasmonic acid	ME866163	1.07	0.94	1.01	1.05
Caprylic acid	ME866191	1.02	0.95	1.03	1.04
Vanillylamine	ME866469	1.04	0.96	1.01	1.04
Trans-EKODE-(E)-Ib	ME866559	0.98	0.96	1.06	1.00
Walleminone	ME866495	0.98	0.96	1.07	0.99
17-Hydroxylinolenic acid	ME866179	0.97	0.98	1.05	1.00
2-Acetoxy-4-Pentadecylbenzoic Acid	ME866533	0.99	0.97	1.04	1.00
Pyridoxal	ME866479	1.03	0.99	1.02	0.95
11-Oxohexadecanoic acid	ME866554	1.00	0.99	1.02	1.00
L-Alanine	ME866592	1.00	0.98	1.03	0.99
2,4,4-Trimethylcyclopentanone	ME866349	1.02	0.98	1.02	0.99
Manoalide	ME866180	1.04	0.98	1.01	0.99
Cucurbic acid	ME866232	0.96	1.10	0.95	0.87
Isophorone	ME866536	1.00	1.09	0.94	0.87
N-Epsilon-Acetyl-L-Lysine	ME866653	0.88	1.14	0.92	0.93
N2-Acetyl-L-ornithine	ME866478	0.91	1.12	0.93	0.93
Traumatic acid	ME866383	0.92	1.11	0.94	0.93
Norleucine	ME866468	0.99	1.09	0.86	1.04
Swainsonine	ME866430	1.02	1.08	0.86	1.05
3-Methylsuberic acid	ME866457	1.04	1.09	0.84	1.02
Polidocanol	ME866541	1.03	1.09	0.84	1.03
Glycylleucine	ME866403	1.01	1.10	0.83	1.06
1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-(3-methylbutyl)piperidine-3-carboxamide	ME866290	1.01	1.10	0.84	1.04
Clavulanate	ME866102	1.01	1.11	0.83	1.03
Betaine	ME866503	0.97	1.13	0.85	0.98
Pentaethylene glycol	ME866280	0.97	1.15	0.82	1.02
Tetraethylene Glycol Monododecyl Ether	ME866279	0.95	1.16	0.80	1.02
7alpha,17beta-Dihydroxyandrost-4-en-3-one	ME866591	0.96	1.13	0.84	1.03
N^-nitrosonornicotine	ME866189	0.95	1.14	0.82	1.05
12-Hydroxy-8,10-octadecadienoic acid	ME866231	0.95	1.11	0.86	1.03
Etiracetam	ME866399	0.97	1.10	0.87	1.03
Dihydroconiferyl alcohol	ME866137	0.92	1.12	0.87	1.03
L-Carnitine	ME866598	0.93	1.14	0.86	0.99
2-Amino-2-methyl-1-propanol	ME866613	0.93	1.14	0.84	1.02
Norvaline	ME866617	0.93	1.15	0.84	1.02
2-trans-6-cis-Dodecadienal	ME866350	0.79	1.12	0.99	1.00
(3S,3^S,5R,5^R,6R)-3,6-Epoxy-5,6-dihydro-3^,5,8^-trihydroxy-beta,kappa-caroten-6^-one	ME866523	0.86	1.11	0.92	1.05
Dmap-ethyl-paf	ME866540	0.84	1.11	0.94	1.05
12-oxo-PDA	ME866343	0.88	1.10	0.93	1.03
Histidylglutamine	ME866098	0.88	1.09	0.94	1.04
1-Isopropyl citrate	ME866629	0.91	1.09	0.92	1.06
Deoxycytidine	ME866620	0.89	1.09	0.92	1.06
5-Hydroxy-2-imino-1-methylimidazolidin-4-one	ME866470	0.92	1.09	0.91	1.03
Deoxyadenosine	ME866643	0.91	1.09	0.93	1.03
1,25-Dihydroxy-16-ene-23-yne-vitamin D3	ME866566	1.10	1.14	0.80	0.88
1-Carboxycyclohexaneacetic Acid	ME866445	1.08	1.13	0.80	0.94
Linalyl propionate	ME866134	1.02	1.05	0.85	1.15
2-Aminobutan-1-ol	ME866584	1.06	1.03	0.87	1.09
Oxymetholone	ME866525	1.06	1.03	0.85	1.13
Putrescine	ME866412	1.18	1.05	0.80	1.03
(3E,5Z)-3,5-Octadien-1-ol	ME866574	1.15	1.07	0.79	1.02
Dehydrocurdione	ME866310	1.12	1.08	0.81	1.01
5^-Deoxy-5-fluorouridine	ME866224	1.09	1.04	0.86	1.04
4-Guanidinobutanoic Acid	ME866482	1.11	1.06	0.82	1.04
Cyclo(L-Phe-L-Pro)	ME866400	1.11	1.06	0.82	1.05
Trimethoprim	ME866460	1.15	1.04	0.84	1.01
2-Amino-3-cyclohexylpropanoic acid	ME866281	1.14	1.04	0.83	1.03
3-Methyl-3H-imidazo[4,5-f]quinolin-2-Amine	ME866444	1.13	1.04	0.84	1.05
12(S)-HETrE	ME866368	1.16	1.02	0.87	0.99
Dimethyl Sulfoxide	ME866485	1.17	1.00	0.89	0.98
Ethyl 3-hydroxydodecanoate	ME866391	1.13	0.97	0.92	1.06
Cinnamaldehyde	ME866326	1.14	0.98	0.91	1.03
PS(18:1(9Z)/15:0)	ME866268	1.15	0.97	0.93	1.02
1-Pentanol	ME866122	1.14	1.00	0.87	1.08
DL-p-Chlorophenylalanine methyl ester hydrochloride	ME866106	1.16	0.99	0.88	1.04
Cetyl recinoleate	ME866286	1.26	1.05	0.91	0.69
FAHFA(16:0/10-O-18:0)	ME866299	1.14	1.05	1.00	0.69
4-Ethyl-7,11-dimethyldodeca-trans-2-trans-6-1-o-trien-1-al	ME866278	1.32	0.82	1.09	0.88
Trigonelline	ME866496	1.34	0.85	0.95	1.05
All-trans-13,14-dihydroretinol	ME866237	1.46	0.93	0.81	0.96
Biuret	ME866491	1.43	0.89	0.88	0.97
5alpha-Androst-1-en-3-one	ME866547	0.78	1.51	0.46	1.01
Tanacetol A	ME866159	0.72	1.57	0.40	1.05
Ascorbyl stearate	ME866288	0.95	1.70	0.06	1.07
Typhasterol	ME866216	0.94	1.49	0.24	1.29
DG(i-14:0/PGJ2/0:0)	ME866257	1.10	1.42	0.30	1.13
Resolvin E1	ME866298	1.10	1.45	0.31	1.06
20-Carboxy-leukotriene B4	ME866325	0.99	1.47	0.36	1.04
5-KETE	ME866215	1.08	1.51	0.28	0.99
Phenylacetylglycine	ME866097	1.00	1.55	0.25	1.02
N-Docosahexaenoyl Asparagine	ME866234	0.89	1.50	0.13	0.98
Prostaglandin A2	ME866206	0.97	1.53	0.13	1.06
1,10-Epoxygermacrone	ME866250	0.83	1.60	0.25	1.12
Glabric acid	ME866253	0.94	1.51	0.28	1.15
Sterol	ME866183	0.89	1.54	0.32	1.06
Melledonal A	ME866162	0.64	1.38	NA	0.48
5(S)-Hydroperoxyeicosatetraenoic acid	ME866208	0.23	1.85	0.09	0.97
Polyethylene, oxidized	ME866373	0.37	1.79	0.31	1.11
DG(8:0/20:4(5Z,8Z,11Z,14Z)-OH(17)/0:0)	ME866235	0.44	1.52	0.44	0.92
4-Hydroxyretinoic acid	ME866240	0.32	1.57	0.12	0.67
Andrographolide	ME866202	0.35	1.52	0.07	0.80

Factors:

F1	endo-borneol concentration:0
F2	endo-borneol concentration:0.1 mg/L
F3	endo-borneol concentration:100 mg/L
F4	endo-borneol concentration:QC

Data matrix