Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for Evaluation of the short-term effects of the allelochemical umbelliferone on Triticum durum L. metabolism through GC-MS based untargeted metabolomics (Study ST001056)

GC POSITIVE ION MODE (Analysis AN002145)

Metabolite	Structure	F1	F2	F3	F4	F5	F6	F7
L-Threonine	ME302237	NA	2.65	0.13	4.26	0.22	0.25	0.45
Bentazone	ME302167	NA	0.02	4.40	0.71	0.49	0.41	0.31
O-Acetylcarnitine	ME302245	NA	0.01	2.93	0.00	0.02	1.76	0.02
1,5-cis,8-cis-Undecatriene-3,7-diol bis(trimethylsilyl)ether	ME302126	NA	0.03	NA	3.13	0.05	0.08	3.60
4-Aminomethylcyclohexane carboxylic acid, N,N-bis(trimethylsilyl)-, trimethylsilyl ester	ME302158	NA	0.25	0.22	1.88	0.26	0.29	2.79
L-Glutamine	ME302232	NA	0.14	0.18	0.72	0.19	0.08	3.03
2-Pentene, 5-(pentyloxy)-, (E)-	ME302153	NA	0.21	0.33	0.32	NA	0.37	3.67
Propal, 2,3-bis[(trimethylsilyl)oxy]-, O-methyloxime, (S)-	ME302260	NA	0.18	NA	0.43	0.38	0.68	3.33
Oleic acid	ME302249	NA	3.44	0.10	1.03	1.46	0.07	0.09
1-Decylamine	ME302133	NA	0.39	0.35	0.37	3.49	0.83	0.33
Valeric acid	ME302289	NA	0.47	0.95	0.37	3.57	0.42	0.10
Erythritol, 4TMS derivative	ME302202	NA	1.86	0.54	0.88	1.08	NA	1.08
(S,R)-Noscapine	ME302121	NA	2.26	0.45	1.38	0.28	0.34	1.54
TRIS(TRIMETHYLSILYL)METHANE	ME302287	NA	2.15	0.77	0.82	0.33	0.74	1.28
1-Aminocyclopropane-1-carboxylic acid	ME302130	NA	2.81	1.06	0.33	0.48	0.36	0.73
Gibberellin A4	ME302209	NA	2.98	0.44	0.27	0.31	0.27	1.89
Butal, 2,3,4-tris[(trimethylsilyl)oxy]-3-[[(trimethylsilyl)oxy]methyl]-, O-methyloxime, (S)-	ME302178	NA	1.40	NA	1.00	1.10	NA	0.10
α-D-Lactose, 8TMS derivative	ME302292	NA	0.88	NA	1.73	0.25	0.04	1.31
Phosphatidylcholine lyso 17:1	ME302256	NA	2.25	1.40	0.56	0.33	1.13	0.47
TRANS-2-BUTENE-1,4-DICARBOXYLIC ACID BIS(TRIMETHYLSILYL) ESTER	ME302284	NA	1.89	1.86	0.96	0.08	1.26	0.07
ISOBUTYL ACETATE	ME302224	NA	0.46	2.65	0.41	0.53	0.48	0.81
Norspermidine	ME302243	NA	1.08	2.43	0.20	0.13	0.69	1.09
D-Ribose, 4TMS derivative	ME302198	NA	1.02	1.40	0.72	NA	0.93	NA
Hydroxycotinine, TMS derivative	ME302218	NA	0.81	1.53	0.52	NA	1.15	NA
2,3-Butanediol, 2TMS derivative	ME302140	NA	0.43	2.00	NA	0.13	0.71	0.10
2-HYDROXYPYRIDINE	ME302149	NA	0.82	1.85	NA	NA	0.67	0.43
2-Pentamethyldisilyloxypropane	ME302152	NA	NA	0.56	1.35	1.31	0.58	NA
Boric acid, 3TMS derivative	ME302176	NA	NA	0.94	0.93	1.08	1.03	NA
L-Serine	ME302236	NA	0.41	0.39	0.68	1.33	1.64	1.13
b-Hydroxypropiote	ME302172	NA	1.14	0.41	0.04	1.81	1.71	1.24
D-Glucose	ME302190	NA	0.75	0.48	0.57	2.21	1.01	0.83
Penicillamine, 3TMS derivative	ME302254	NA	0.80	0.64	0.60	1.98	1.38	0.94
3-Indolebutyric acid	ME302155	NA	0.73	1.60	1.29	0.96	0.82	0.88
beta-D-Glucopyranose,1-thio-,1-(5-(methylsulfinyl)-N-(sulfooxy)-4-pentenimidate	ME302170	NA	0.58	1.95	1.47	1.11	0.53	0.65
2-Hydroxymandelic acid, ethyl ester, di-TMS	ME302148	NA	0.38	0.98	1.81	1.04	1.41	0.78
Indole-3-acetate	ME302222	NA	NA	1.32	1.42	0.74	1.05	0.81
Carbamic acid,(trimethylsilyl)[(trimethylsilyl)oxy] trimethylsilyl ester	ME302181	NA	1.24	1.07	0.54	0.37	2.29	0.46
Ethamine, 2TMS derivative	ME302203	NA	1.10	1.04	0.40	0.35	1.53	NA
Berberine	ME302169	NA	1.02	1.01	0.79	0.54	1.72	0.46
L-Aspartic acid	ME302228	NA	1.24	1.23	0.68	0.40	1.58	0.38
Adonitol	ME302163	NA	0.97	1.22	0.69	0.42	1.57	1.17
Bisphenol A monomethyl ether, TMS derivative	ME302175	NA	1.20	1.15	0.61	NA	1.14	0.96
Indomethacin	ME302223	NA	1.07	1.69	1.01	0.55	0.90	0.91
2-O-Glycerol-α-d-galactopyranoside, hexa-TMS	ME302151	NA	0.73	1.46	0.69	0.75	1.59	0.69
1,2,4,5-Tetrazine	ME302122	NA	0.93	1.55	0.87	0.62	1.27	0.44
Butanoic acid, 1,1-dimethylethyl ester	ME302179	NA	0.87	1.70	1.00	0.85	1.23	0.61
2-Ethyl-3-trimethylsilyloxy(trimethylsilyl)butyrate	ME302147	NA	0.68	1.21	0.45	1.07	0.11	1.38
D-(-)-Fructose	ME302187	NA	1.02	1.49	0.39	1.18	0.49	1.44
Butal	ME302177	NA	0.95	1.32	0.59	1.05	1.02	1.45
Dihydrouracil	ME302193	NA	1.09	1.20	0.44	0.97	1.33	1.39
trans-Cinmic acid	ME302285	NA	1.02	1.26	NA	1.16	0.70	1.04
3-Methylene-1,4-bis(trimethylsilyloxy) butane	ME302157	NA	0.82	1.21	NA	0.98	0.95	0.82
Carbamic acid,(trimethylsilyl),(trimethylsilyloxy)	ME302180	NA	0.99	0.95	NA	1.21	1.09	0.77
D-Xylose, 4TMS derivative	ME302201	NA	1.17	0.98	NA	0.96	1.10	0.83
Benzamide, N-benzoyl-N-(4,5-dimethyl-1H-1,2,3-triazol-1-yl)-	ME302168	NA	1.13	0.91	1.16	1.53	0.49	1.08
Undecane, 4,7-dimethyl-	ME302288	NA	0.42	0.88	1.23	1.50	0.62	1.05
Phosphatidylcholine 22:0-18:2	ME302255	NA	0.40	0.95	0.79	1.62	0.63	0.77
Seneciphylline	ME302269	NA	0.75	0.95	0.96	1.78	0.75	0.66
2-Anilinoethanol, TMS derivative	ME302145	NA	1.43	0.83	0.73	1.57	0.72	NA
Sotalol	ME302272	NA	1.18	1.63	0.69	1.05	0.99	0.28
Octane, 2,6,6-trimethyl-	ME302246	NA	0.99	0.97	0.54	1.47	1.09	0.36
2-((2-Chloroethyl)ethylamino)ethanol, TMS derivative	ME302138	NA	1.10	1.02	0.94	1.05	0.96	NA
pelargonic acid	ME302253	NA	0.99	1.11	0.91	0.98	1.25	0.16
Hirsutine	ME302215	NA	1.49	0.75	0.46	0.89	0.93	0.95
Stearic acid	ME302275	NA	1.59	0.53	0.65	1.27	0.84	0.95
Octylamine	ME302248	NA	1.91	0.84	0.54	0.97	0.85	0.66
Leucine	ME302230	NA	1.62	0.89	0.72	1.34	0.60	0.80
Luteolin-8-C-glucoside	ME302238	NA	1.68	1.09	0.56	1.19	0.70	0.96
DL-Pyroglutamic acid	ME302196	NA	1.60	0.46	0.88	1.04	1.45	0.94
N-alpha-(tert-Butoxycarbonyl)-L-histidine	ME302242	NA	1.48	0.85	0.35	1.16	1.39	0.74
Beta-Leucine	ME302171	NA	0.93	0.37	1.16	1.31	0.87	1.26
Sulfurous acid, 2-ethylhexyl hexyl ester	ME302278	NA	1.16	0.37	1.07	1.31	1.20	0.86
7-Hydroxyflavone	ME302162	NA	1.18	1.09	0.97	1.14	0.76	0.91
quinic acid	ME302266	NA	1.13	1.31	0.84	1.10	0.79	0.83
Quininic acid (5TMS)	ME302267	NA	1.24	1.39	0.82	0.99	0.72	0.85
Sucrose, 8TMS derivative	ME302277	NA	0.86	1.33	0.73	1.10	0.86	1.10
DL-Malic acid	ME302195	NA	1.01	1.22	0.81	1.16	0.93	0.84
α-L-Idopyranuronic acid, 5TMS derivative	ME302294	NA	0.91	1.08	0.88	1.20	0.95	0.93
Lactic Acid, 2TMS derivative	ME302226	NA	1.56	0.88	0.97	1.03	0.86	0.79
α-Benzylphenethylamine	ME302291	NA	1.33	0.84	1.10	1.07	0.96	0.72
piperidine	ME302259	NA	1.36	1.09	1.01	0.77	0.96	0.60
Choline	ME302182	NA	1.25	1.20	0.84	1.05	1.05	0.63
(-)-Shikimic acid	ME302120	NA	1.34	1.16	1.01	1.12	0.82	0.65
Allantoate	ME302164	NA	0.85	1.07	1.00	1.24	1.49	0.59
GABA	ME302207	NA	0.85	1.25	0.77	1.08	1.17	0.60
Glyceric acid	ME302211	NA	0.90	1.13	0.88	0.98	1.10	0.71
5-HETE	ME302159	NA	0.94	0.79	0.72	1.53	0.97	0.95
2,6-Bis(tert-butyl)phenol, TMS derivative	ME302142	NA	1.02	0.68	0.78	1.05	1.42	0.96
Sphingomyelin d18:2-C23:0	ME302274	NA	0.87	1.09	0.51	1.12	1.00	1.07
Coumarin	ME302186	NA	1.06	0.98	0.70	1.14	1.09	1.03
ribitol	ME302268	NA	1.07	0.91	0.65	1.16	1.04	1.10
1-TETRADECENE	ME302137	NA	1.07	0.84	1.10	1.11	1.13	0.69
Citrate	ME302185	NA	1.00	0.73	0.90	1.28	1.11	0.87
L-Glutamic acid	ME302231	NA	0.98	0.79	0.91	1.11	1.11	1.02
Hydroxylamine	ME302219	NA	1.05	0.84	1.08	1.10	1.08	0.89
1-Hexanol, TMS derivative	ME302135	NA	1.11	0.95	0.97	1.11	0.95	0.92
Palmitic acid	ME302251	NA	1.09	0.86	0.89	1.11	1.06	0.90
2-AMINO-1-ETHANOL	ME302144	NA	1.26	0.78	0.81	1.35	1.16	0.64
2,2-DIMETHYLBUTANE	ME302139	NA	1.31	0.91	0.68	1.31	1.24	0.67
Hydroxyatrazine	ME302217	NA	1.25	0.97	0.66	1.34	1.29	0.69
Arachidyl alcohol	ME302166	NA	1.11	1.00	0.68	1.23	1.04	0.74
SUCCINIC ACID	ME302276	NA	1.02	0.93	0.78	1.15	1.25	0.82
Glycylvaline	ME302213	NA	0.92	0.68	1.05	0.55	1.34	0.82
1-Hydroxybenzotriazole	ME302136	NA	0.74	0.79	1.31	0.96	1.21	0.83
Formononetin	ME302206	NA	0.91	0.89	1.40	1.16	1.10	0.87
1,2,4,5-Tetrazine, 3,6-dimethyl-	ME302123	NA	1.05	1.10	1.26	0.99	0.86	0.86
L-Arabitol	ME302227	NA	1.00	1.19	1.23	0.74	1.08	0.87
2,6,11-TETRAMETHYLDODECANE	ME302141	NA	1.29	0.87	0.98	0.82	1.21	1.09
Hirsutrin	ME302216	NA	1.00	0.90	1.29	0.81	1.06	1.00
Octane, 2,7-dimethyl-	ME302247	NA	1.01	0.79	1.08	0.77	1.11	1.18
Bisdemethoxycurcumin	ME302174	NA	0.57	0.78	1.87	0.87	0.52	1.31
L-5-Oxoproline	ME302225	NA	1.12	0.73	1.78	0.47	1.01	0.91
Thymidine	ME302281	NA	0.87	0.92	1.19	NA	1.25	0.83
1,4-Butanediamine	ME302125	NA	1.09	0.96	1.15	0.23	0.94	1.28
DL-ALPHA,3,4-TRI(TRIMETHYLSILYL)OXY-PHENYLACETIC ACID TRIMETHYLSILYL ESTER	ME302194	NA	0.96	0.60	1.27	NA	1.01	1.24
D-(+)-Mannose	ME302188	NA	0.83	1.31	0.83	NA	0.69	1.56
L-Lactic acid	ME302234	NA	1.07	1.40	0.63	0.60	0.51	1.54
TRANS-1-PROPENE-1,2,3-TRICARBOXYLIC ACID TRI(TRIMETHYLSILYL) ESTER	ME302283	NA	0.94	0.66	1.09	1.16	NA	1.33
N-PIPEROYLDIETHLAMINE	ME302244	NA	1.00	0.87	0.96	0.88	0.33	1.45
Sphingomyelin d18:1-C19:0	ME302273	NA	0.77	0.98	0.96	1.10	0.28	1.69
1-Buten-3-yne	ME302131	NA	0.72	0.94	1.13	0.52	0.72	1.45
Propanoic acid, 2-oxo-3-(trimethylsilyl)-, trimethylsilyl ester	ME302261	NA	0.85	1.12	1.23	0.59	0.59	1.33
1,2-Ethenediol, 2TMS derivative	ME302124	NA	0.81	0.81	1.33	1.07	0.68	1.26
L-Proline	ME302235	NA	0.86	0.53	0.96	0.99	0.88	1.62
Chrysin	ME302183	NA	1.06	0.92	0.78	0.86	0.88	1.31
2-Methoxyethanol, triisobutylsilyl ether	ME302150	NA	0.83	0.96	0.96	1.04	0.95	1.54
Galactose oxime, 6TMS derivative	ME302208	NA	0.78	1.05	0.93	0.78	0.77	1.37
α-l-Galactofuranoside, methyl 6-deoxy-2,3,5-tris-O-(trimethylsilyl)-	ME302293	NA	0.74	0.81	0.91	0.85	0.77	1.34
Propiote	ME302263	NA	1.07	0.57	1.20	0.55	0.81	1.69
Dihydrojasmone	ME302191	NA	1.38	1.18	0.85	0.76	0.90	1.19
12-[(2,4-dimethoxyphenyl)carbonyl]-6a,6b,10,11,11a,12-hexahydro-8,11-epoxyoxepino[4^,5^:3,4]pyrrolo[1,2-a]quinolin-7(8H)-one	ME302127	NA	1.46	0.72	1.16	0.62	0.99	1.27
2-BUTANOL	ME302146	NA	1.15	0.93	0.97	0.50	1.00	1.47
Alpha-Terpineol	ME302165	NA	1.33	0.91	0.88	0.72	0.93	1.45
18-Methyl-nodecane-1,2-dio, trimethylsilyl ether	ME302129	NA	1.39	NA	NA	1.43	0.40	0.65
Glycocholate	ME302212	NA	1.52	0.39	0.10	0.72	0.92	1.55
Idonic acid, γ-lactone, 4TMS derivavative	ME302221	NA	0.82	NA	NA	1.02	0.92	1.14
Ethyl α-D-glucopyranoside, 4TMS derivative	ME302204	NA	0.06	0.06	0.12	1.27	0.06	2.03
12-HETE	ME302128	NA	0.93	0.26	NA	1.64	0.28	1.53
D-Arabino-Hexonic acid, 3-deoxy-2,5,6-tris-O-(trimethylsilyl)-, γ-lactone	ME302189	NA	0.36	0.46	NA	1.27	0.44	1.23
D-Xylopyranose, 4TMS derivative	ME302200	NA	0.69	0.90	NA	1.16	NA	1.13
BIS(TERT-BUTYLDIMETHYLSILYL) ETHER	ME302173	NA	0.82	0.10	NA	NA	1.04	2.14
Glyoxylic acid	ME302214	NA	1.12	1.65	0.81	0.61	0.03	2.28
Methylmalote	ME302241	NA	0.29	1.77	NA	0.99	0.35	2.08
Methoxyamine, TMS derivative	ME302239	NA	1.09	1.09	0.52	0.71	1.12	2.31
Glutaric acid	ME302210	NA	0.90	0.61	0.55	0.74	0.87	2.01
threo-b-methylaspartate	ME302280	NA	0.76	0.94	0.53	0.80	0.70	1.77
Quercetin	ME302265	NA	0.16	0.88	NA	0.80	0.93	1.82
D-Mannose, 5TMS derivative	ME302197	NA	0.63	1.30	NA	0.43	0.82	1.48
Silane, dimethylbis[(trimethylsilyl)methyl]-	ME302270	NA	0.70	1.13	NA	0.70	1.02	1.55
Pyridine	ME302264	NA	0.35	0.77	2.49	NA	1.30	0.83
Citramalate	ME302184	NA	0.36	0.49	0.59	0.74	2.91	0.82
L-Iditol	ME302233	NA	0.26	0.37	1.39	0.79	2.30	0.77

Factors:

F1	Time:-
F2	Time:0h
F3	Time:12h
F4	Time:24h
F5	Time:48h
F6	Time:6h
F7	Time:96h

Data matrix