Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for Metabolic profiling of cyst fluid from patients with Intraductal Pancreatic Mucinous Neoplasm (part II) (Study ST000823)

6530 Q-TOF/C18 POSITIVE ION MODE (Analysis AN001307)

Metabolite	Structure	F1	F2	F3
BILIVERDIN (M+H)+	ME220872	2.43	0.50	0.07
URSODIOL (M+Na)+	ME221081	2.82	0.23	0.48
ALPHA-TOCOPHEROL (M+H)+	ME220864	2.74	0.14	0.12
INDOLE-3-ACETIC ACID (M+Na)+	ME220958	2.58	0.14	0.28
KYNURENINE (M+H)+	ME220966	2.54	0.18	0.28
INOSINE (M+Na)+	ME220960	0.60	0.09	3.61
PROLINE (M+H)+	ME221035	0.95	0.21	2.67
CYSTATHIONINE (M+H)+[-H2O]	ME220902	0.51	0.43	2.55
NICOTINAMIDE (M+H)+	ME221007	0.63	0.34	2.72
URIDINE (M+H)+	ME221077	0.03	NA	1.97
XANTHINE (M+H)+	ME221084	NA	0.06	1.94
PROSTAGLANDIN E2 (M+H)+	ME221038	0.07	0.14	2.33
GUANOSINE (M+H)+	ME220945	0.25	NA	2.50
INOSINE (M+H)+	ME220959	0.14	NA	2.73
GLYCOCHENODEOXYCHOLIC ACID (M+H)+	ME220939	1.75	NA	0.63
18:0 LYSO-PE (M+H)+	ME220816	1.21	0.40	1.19
GLYCOCHOLIC ACID (M+H)+	ME220942	1.32	0.39	1.19
ORNITHINE (M+H)+	ME221019	1.58	0.45	1.17
VALINE (M+Na)+	ME221083	1.60	0.44	1.17
CHOLINE PHOSPHATE (M+H)+	ME220887	1.52	0.14	1.17
GALACTITOL OR DULCITOL (M+Na)+	ME220926	1.66	0.20	1.14
GLYCOCHENODEOXYCHOLIC ACID (M+Na)+	ME220941	1.66	0.20	1.15
CHOLESTEROL HYDROGEN SULFATE M+[-HSO4]	ME220886	1.61	0.62	0.77
LYSINE (M+Na)+	ME220981	1.58	0.71	1.00
16:0 LYSO PC (M+H)+	ME220813	1.68	0.37	0.72
16:0 LYSO PC (M+Na)+	ME220814	1.81	0.25	0.67
GLYCOCHOLIC ACID (M+H)+[-H2O]	ME220943	1.41	0.40	0.79
24:0 SM (D18:1/24:0) (M+Na)+	ME220827	1.52	0.29	0.89
GLYCOCHENODEOXYCHOLIC ACID (M+H)+[-H2O]	ME220940	1.58	0.32	0.84
HOMOGENTISIC ACID (M+H)+	ME220951	0.55	1.39	1.04
STEAROYLCARNITINE (*) (M+H)+	ME221055	0.62	1.41	0.94
ISO-BUTYRYLCARNITINE (*) (M+H)+	ME220962	0.72	1.30	0.98
2-AMINOETHYL DIHYDROGEN PHOSPHATE (M+Na)+	ME220820	0.68	1.36	0.98
N-ACETYL-ASPARTIC ACID (M+Na)+	ME220988	0.69	1.37	0.97
L-ARGININE (M+Na)+	ME220969	0.72	1.59	0.99
PANTOTHENIC ACID (M+H)+	ME221023	0.89	1.54	0.89
DUMP (M+H)+	ME220916	1.58	1.05	0.76
RAFFINOSE (M+Na)+	ME221041	1.20	0.56	1.01
URIDINE-5-MONOPHOSPHATE (M+H)+	ME221079	1.21	0.56	1.00
ASPARAGINE (M+H)+	ME220866	1.22	0.64	1.07
OLEIC ACID (M+Na)+	ME221012	1.26	0.62	1.03
ISOLEUCINE (M+Na)+	ME220964	1.36	0.56	1.03
DECANOIC ACID (2M+Na)+	ME220909	1.29	0.53	0.95
OLEOYL-GLYCEROL (M+Na)+	ME221015	1.35	0.59	0.95
1-METHYLXANTHINE (M+Na)+	ME220810	1.17	0.74	1.05
CHOLESTEROL (M+H)+[-H2O]	ME220885	1.15	0.77	1.02
CARNOSINE (M+H)+	ME220883	1.10	0.87	1.03
GLYCEROL MYRISTATE (M+H)+[-H2O]	ME220936	1.16	0.85	0.98
1-METHYLADENOSINE (M+H)+	ME220807	1.33	0.87	1.02
OLEOYL-GLYCEROL (M+H)+	ME221013	1.35	0.69	0.84
OLEOYL-GLYCEROL (M+H)+[-H2O]	ME221014	1.25	0.80	0.87
TRYPTOPHAN (M+Na)+	ME221072	1.37	0.83	0.90
PANTOTHENIC ACID (M+Na)+	ME221024	1.35	1.39	0.75
SEBACIC ACID (M+Na)+	ME221047	1.09	1.36	0.76
SUBERIC ACID (M+H)+[-H2O]	ME221057	1.01	1.23	0.75
SUBERIC ACID (M+Na)+	ME221058	1.05	1.22	0.71
AZELAIC ACID (M+H)+[-H2O]	ME220870	0.95	1.30	0.77
AZELAIC ACID (M+Na)+	ME220871	0.96	1.34	0.72
ADIPIC ACID (M+Na)+	ME220859	1.30	1.10	0.50
THEOPHYLLINE (M+H)+	ME221067	1.16	1.09	0.50
THEOPHYLLINE (M+Na)+	ME221068	1.14	1.12	0.62
CORTISONE (M+H)+	ME220896	0.83	0.98	1.37
CREATININE (M+H)+	ME220899	0.84	0.94	1.42
L-HISTIDINE (M+H)+	ME220970	0.74	0.85	1.21
L-ARGININE (M+H)+	ME220968	0.72	1.07	1.24
OMEGA-HYDROXYDODECANOIC ACID (M+H)+[-H2O]	ME221016	0.83	1.01	1.16
ALPHA-LINOLENIC ACID (M+Na)+	ME220863	0.85	0.99	1.21
HIPPURIC ACID (M+Na)+	ME220948	0.89	0.97	1.18
PHENYLALANINE (M+Na)+	ME221027	0.91	1.06	1.07
CORTISONE (M+Na)+	ME220897	0.90	1.14	1.01
HIPPURIC ACID (M+H)+	ME220947	0.93	1.11	0.99
BUTYRYLCARNITINE (*) (M+H)+	ME220877	0.74	1.16	1.10
URIC ACID (M+H)+	ME221075	0.82	1.23	1.01
5-OXOPROLINE (M+Na)+	ME220852	1.07	1.10	0.81
PHENYLALANINE (M+H)+	ME221026	1.17	1.07	0.71
RIBOSE (M+Na)+	ME221043	1.13	1.08	0.75
URIC ACID (M+Na)+	ME221076	1.11	1.07	0.77
LYSINE (M+H)+	ME220980	1.13	1.00	0.92
DEPHOSPHO-COA (M+Na)+	ME220912	1.10	1.01	0.88
ZEATIN [ISTD] (M+H)+	ME221086	1.09	1.01	0.87
TRYPTOPHAN (M+H)+	ME221071	1.08	0.99	0.91
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+	ME220875	1.09	0.99	0.89
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+Na)+	ME220876	1.09	0.98	0.90
N-CYCLOHEXYLFORMAMIDE (M+H)+	ME221001	0.98	0.97	1.06
3-DEHYDROSHIKIMIC ACID (M+H)+[-H2O]	ME220831	1.06	0.95	1.02
ESTRONE (M+H)+	ME220925	1.04	0.91	1.06
N-ACETYLGLYCINE (M+Na)+	ME220998	0.97	1.07	0.92
N-CYCLOHEXYLFORMAMIDE (M+Na)+	ME221002	1.04	1.05	0.93
3-HYDROXYBENZALDEHYDE (M+H)+[-H2O]	ME220833	0.97	1.05	0.99
PROGESTERONE (M+H)+	ME221034	0.96	1.04	1.01
L-TRYPTOPHAN-15N2 [ISTD] (M+H)+	ME220974	1.00	0.99	1.01
EPIBRASSINOLIDE [ISTD] (M+H)+	ME220921	1.02	1.00	0.97
EPIBRASSINOLIDE [ISTD] (M+Na)+	ME220922	1.02	1.00	0.97
HOMOCYSTEINE (M+H)+	ME220950	0.70	0.84	2.22
2-DEOXY-D-GLUCOSE (M+Na)+	ME220821	0.65	1.16	1.59
CITRIC ACID (M+Na)+	ME220889	0.51	1.05	1.61
OMEPRAZOLE SULFONE (M+H)+	ME221018	0.22	1.07	1.71
2^-DEOXYGUANOSINE (M+H)+	ME220818	0.35	0.91	1.75
4-HYDROXY-L-PROLINE (M+H)+	ME220844	0.34	0.78	1.66
TYROSINE (M+Na)+	ME221074	0.38	0.79	1.69
HYPOXANTHINE (M+Na)+	ME220955	0.39	0.61	1.67
SPERMINE (M+H)+	ME221051	0.24	0.61	1.77
SPERMIDINE (M+H)+	ME221050	0.18	0.80	2.15
CREATININE (M+Na)+	ME220900	0.26	0.42	1.95
HYPOXANTHINE (M+H)+	ME220954	0.26	0.56	1.93
CITRIC ACID (M+H)+[-H2O]	ME220888	1.01	NA	0.99
ASPARTIC ACID (M+Na)+	ME220868	0.98	NA	1.02
DECENOYLCARNITINE (*) (M+H)+	ME220910	0.96	NA	1.02
CITRULLINE (M+Na)+	ME220891	1.13	NA	0.87
CYSTINE (M+H)+	ME220905	1.14	NA	0.86
EPINEPHRINE (M+H)+	ME220923	1.10	NA	0.90
GLUCOSE (2M+Na)+	ME220928	1.11	NA	0.89
2-HYDROXYBUTYRIC ACID (M+Na)+	ME220823	1.15	NA	0.95
N-ACETYL-L-LEUCINE (M+Na)+	ME220996	1.08	NA	0.96
20:0 LYSO PC (M+H)+	ME220824	0.74	NA	1.52
CORTICOSTERONE (M+H)+	ME220892	0.80	NA	1.20
CYSTINE (M+Na)+	ME220906	0.76	NA	1.24
PROLINE (M+Na)+	ME221036	0.75	NA	1.25
5^-METHYLTHIOADENOSINE (M+H)+	ME220846	0.60	NA	1.40
CYSTATHIONINE (M+H)+	ME220901	0.64	NA	1.36
N(PAI)-METHYL-L-HISTIDINE (M+H)+	ME220986	0.63	NA	1.37
GLUTAMIC ACID (M+H)+[-H2O]	ME220931	0.67	NA	1.33
20:0 LYSO PC (M+Na)+	ME220825	0.72	NA	1.28
CYSTEIC ACID (M+H)+	ME220904	0.70	NA	1.30
N-ACETYL-L-LEUCINE (M+H)+	ME220995	0.36	NA	1.32
PROCOLLAGEN 5-HYDROXY-L-LYSINE (M+H)+	ME221032	0.53	0.24	1.41
3-METHOXYTYROSINE (M+H)+	ME220835	0.54	NA	1.91
TYROSINE (M+H)+	ME221073	0.58	0.49	2.07
ISOLEUCINE (M+H)+	ME220963	0.85	0.29	1.90
16:0-18:0 PC (M+H)+	ME220815	0.66	0.23	2.06
VALINE (M+H)+	ME221082	0.74	0.26	2.09
CARNITINE (M+H)+	ME220882	0.69	0.60	1.71
5-OXOPROLINE (M+H)+	ME220851	0.78	0.46	1.50
N-ACETYL-L-PHENYLALANINE (M+Na)+	ME220997	0.93	0.65	1.42
5-AMINOLEVULINIC ACID (M+Na)+	ME220847	0.83	0.65	1.52
SUCROSE (M+Na)+	ME221059	0.81	0.66	1.53
1-METHYLXANTHINE (M+H)+	ME220809	0.90	0.53	1.57
CREATINE (M+H)+	ME220898	0.90	0.59	1.51
ELAIDIC ACID (M+Na)+	ME220920	1.31	0.16	1.53
24:0 SM (D18:1/24:0) (M+H)+	ME220826	1.06	0.12	1.50
CORTICOSTERONE (M+Na)+	ME220893	0.89	0.15	1.39
N-ACETYL-DL-SERINE (M+H)+[-H2O]	ME220991	0.98	0.41	1.60
CORTISOL (M+H)+	ME220894	0.98	0.28	1.75
CORTISOL (M+Na)+	ME220895	1.01	0.31	1.68
ELAIDIC ACID (M+H)+	ME220919	0.99	0.35	1.66
5-AMINOPENTANOIC ACID (M+H)+	ME220848	1.13	0.17	1.70
GLUCOSE (M+Na)+	ME220929	1.02	0.12	1.86
CITRULLINE (M+H)+	ME220890	0.78	2.84	0.61
CAFFEINE (M+H)+	ME220878	1.15	1.31	0.32
CAFFEINE (M+Na)+	ME220879	0.97	1.46	0.14
CARNOSINE (M+Na)+	ME220884	0.81	1.19	NA
LITHOCHOLIC ACID (M+Na)+	ME220979	0.91	1.09	NA
PIMELIC ACID (M+Na)+	ME221029	0.95	1.05	NA
4-ACETAMIDOBUTANOIC ACID (M+H)+	ME220838	0.71	1.59	NA
AZELAIC ACID (M+H)+	ME220869	0.58	1.21	NA
PROPIONYLCARNITINE (*) (M+H)+	ME221037	0.77	1.35	NA
ACETYLCARNITINE (M+H)+	ME220856	0.71	1.44	NA
25-HYDROXYCHOLESTEROL (M+H)+[-H2O]	ME220828	0.64	1.36	NA
EICOSENOYLCARNITINE (*) (M+H)+	ME220918	0.62	1.38	NA
GLYCEROL MYRISTATE (M+Na)+	ME220937	1.87	0.57	0.27
DESMOSTEROL (M+H)+[-H2O]	ME220913	1.10	0.80	NA
UROCANIC ACID (M+H)+	ME221080	1.07	0.72	NA
ADIPIC ACID (M+H)+	ME220858	1.36	0.64	NA
PROCOLLAGEN 5-HYDROXY-L-LYSINE (M+H)+[-H2O]	ME221033	1.46	0.54	NA
L-HISTIDINE (M+Na)+	ME220971	NA	0.81	1.19
10-HYDROXYDECANOIC ACID (M+H)+[-H2O]	ME220811	NA	1.36	0.64
RIBOSE (M+K)+	ME221042	NA	1.42	0.58
5-HYDROXYTRYPTOPHAN (M+H)+	ME220849	NA	1.13	0.74
2-AMINOETHYL DIHYDROGEN PHOSPHATE (M+H)+	ME220819	NA	1.32	0.84
5-VALEROLACTONE (M+H)+	ME220853	NA	1.26	0.87
18:0 LYSO-PE (M+Na)+	ME220817	0.08	1.46	NA
ACETAMINOPHEN (TN TYLENOL) (M+H)+	ME220854	0.08	1.46	NA
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+H)+	ME221021	NA	1.59	0.41
4-ACETAMINOPHEN SULFATE (M+H)+	ME220840	NA	1.75	0.25
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (2M+H)+	ME221020	NA	1.68	0.32
D-GLUCOSAMINE (M+H)+	ME220907	0.20	1.90	0.00
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+Na)+	ME221022	NA	1.82	0.18
IBUPROFEN CARBOXYLIC ACID (M+H)+[-H2O]	ME220956	NA	1.92	0.08
IBUPROFEN CARBOXYLIC ACID (M+Na)+	ME220957	NA	1.93	0.07
1-METHYLURIC ACID (M+H)+	ME220808	0.24	2.41	0.35
HEXANOYLCARNITINE (*) M+	ME220946	0.71	2.58	0.14
THEOBROMINE (M+Na)+	ME221066	0.51	2.22	0.05
ISOVALERYLCARNITINE (*) (M+H)+	ME220965	0.53	1.89	0.73
N-ACETYL-L-ALANINE (M+Na)+	ME220994	0.59	2.03	0.38
THEOBROMINE (M+H)+	ME221065	0.73	2.02	0.34
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (M+H)+	ME220822	0.90	1.92	0.18
OCTENOYLCARNITINE (*) M+	ME221009	0.82	2.06	0.22

Factors:

F1	Diagnosis:IPMN \| Dysplasia:LGD
F2	Diagnosis:MCN \| Dysplasia:LGD
F3	Diagnosis:SCA \| Dysplasia:N/A

Data matrix