Untargeted metabolomic on urine samples after α-lipoic acid and/or eicosapentaenoic acid supplementation in healthy overweight/obese women

Romo-Hualde, Ana; Huerta, Ana E.; González-Navarro, Carlos J.; Ramos-López, Omar; Moreno-Aliaga, María J.; Martínez, J. Alfredo

doi:10.1186/s12944-018-0750-4

Lipids in Health and Disease

Table 2 Putative metabolites in ESI+

From: Untargeted metabolomic on urine samples after α-lipoic acid and/or eicosapentaenoic acid supplementation in healthy overweight/obese women

	NO LIP INI	LIP INI	NO LIP FIN	LIP FIN	VIP score	RT (min)	Detected mass (m/z)	Putative metabolites	Assignation	Mass difference (mDa)
1	10.01	10.03	15.48	19.31	6.833	9.05	402.1331	N-Methyl-2,3,7,8-tetramethoxybenzophenanthridine-6(5H)-one	[M + Na]⁺	1.90
								Angoline	[M + Na]⁺	1.90
								Asn-OHPhe-OH	[M + H]⁺	3.54
2	10.76	12.26	15.28	20.32	6.785	6.13	241.0614	Prolyl-Cysteine	[M + Na]⁺	−0.30
3	nd	nd	13.98	18.87	6.751	9.07	367.0961	Sanaganone	[M + Na]⁺	2.00
								4′,6′-Dihydroxy-2′-methoxyacetophenone 6′-glucoside	[M + Na]⁺	−3.90
4	10.11	9.39	13.37	17.95	6.538	8.66	475.0791	Unknown
5	12.14	12.62	15.35	18.96	6.367	9.04	385.1076	8-p-Coumaroyl-3,4-dihydro-5,7-dihydroxy-4-phenylcoumarin	[M + H-H₂O]⁺	0.00
								Asp-OHPhe-OH	[M + H-H₂O]⁺	4.00
								Val-His-OH	[M + Na]⁺	−4.30
6	9.78	9.64	15.45	19.06	6.348	8.24	686.1217	Unknown
7	9.61	9.87	12.50	16.28	6.212	8.69	518.1319	Unknown
8	6.18	10.02	12.87	17.19	6.208	9.40	475.0599	S-antazirine	[M + H-H₂O]⁺	0.90
9	14.05	13.87	16.81	20.43	6.182	8.23	165.0072	Chloro-methylphenol	[M + Na]⁺	−0.60
10	8.84	10.48	14.56	19.00	6.164	8.19	209.0358	Ethyl-2-amino-4-methyl-Thiazole-5-Carboxylate	[M + Na]⁺	0.30
								2-Chloro-1,3-dimethoxy-5-methylbenzene	[M + Na]⁺	1.80
11	13.02	12.90	15.26	18.79	6.139	8.73	336.1393	Aspartylglycosamine	[M + H]⁺	−0.80
								Methionine Tryptophan dipeptide	[M + H]⁺	1.70
12	4.29	8.58	11.92	16.21	6.091	9.40	477.0582	Cyanidin-3-arabinoside	[M + Na]⁺	2.30
								1. 5-Amino-4-imidazole-N-succinocarboxamide ribonucleotide	[M + Na]⁺	−4.70
13	11.17	11.23	14.77	18.62	6.018	7.84	197.0354	Unknown
14	9.78	9.79	15.86	19.93	5.939	8.69	193.0390	2,3-Diketo-L-gulonate (isomers of trihydroxy-dioxohexanoate)	[M + H]⁺	4.70
								2,5-Didehydro-D-gluconate (isomers of trihydroxy-dioxohexanoate)	[M + H]⁺	4.70
								5-dehydro-4-deoxy-D-glucarate (isomers of dihydroxy-oxohexanedioate)	[M + H]⁺	4.70
								2-dehydro-3-deoxy-D-glucarate (isomers of dihydroxy-oxohexanedioate)	[M + H]⁺	4.70
15	13.17	12.33	15.60	19.30	5.890	8.74	324.1363	Tryptophan Proline dipeptide	[M + Na]⁺	4.40
16	9.44	9.33	13.67	17.22	5.869	8.24	688.1193	Unknown
17	10.47	12.50	11.67	15.63	5.738	8.26	404.1056	Asn-Tyr-OH	[M + H]⁺	−3.20
18	13.05	12.28	13.52	17.48	5.712	8.22	424.0814	Xanthommatin	[M + H]⁺	3.90
19	11.35	5.29	12.98	18.44	5.697	9.05	407.0891	7-Chloro-3,4′,5,6,8-pentamethoxyflavone	[M + H]⁺	−0.10
								2-[6-(4′-hydroxy)phenoxy-3H-xanthene-3-on-9-yl]benzoic acid	[M + H-H₂O] ⁺	2.80
20	14.10	13.76	13.08	15.32	5.661	6.46	181.0031	5-Chloro-3-methylcatechol	[M + Na]⁺	0.40
								2-Oxopropyl-CoM	[M + H-H₂O] ⁺	3.80
								Urea phosphate salt	[M + Na]⁺	4.60
21	14.02	13.27	14.63	16.63	5.645	9.05	403.1393	2′,4′,6′-Trihydroxydihydrochalcone 2′-glucoside	[M + H-H₂O]⁺	0.00
								Rhaponticin	[M + H-H₂O]⁺	0.00
								Glycyphyllin	[M + H-H₂O]⁺	0.00
								4,2′-Dihydroxychalcone 4-glucoside	[M + H]⁺	0.60
								7-Hydroxyflavanone beta-D-glucopyranoside	[M + H]⁺	0.60
22	11.41	10.16	12.52	17.13	5.594	8.27	425.0803	5-Demethylmelibentin	[M + Na]⁺	−4.00
								Gossypetin 3,7,3′-trimethyl ether 8-acetate	[M + Na]⁺	−4.00
								5,2′,5′-Trihydroxy-3,7,8-trimethoxyflavone 2′-acetate	[M + Na]⁺	−4.00
								Pelargonidin 3-arabinoside	[M + Na]⁺	−4.00
23	9.95	9.65	13.74	17.65	5.569	8.21	730.1485	p-Coumaroyl vitisin A	[M + Na]⁺	−1.90
24	10.09	10.10	11.21	14.66	5.563	7.09	302.0256	Unknown
25	9.61	10.26	9.90	15.94	5.557	6.51	239.0457	Bisnorbiotin	[M + Na]⁺	−0.40
								D-erythro-1-(Imidazol-4-yl)glycerol 3-phosphate	[M + H]⁺	3.00
26	9.59	9.00	13.70	17.25	5.535	8.24	687.1237	Isorhamnetin 3-(4′′-sulfatorutinoside)	[M + H-H₂O]⁺	0.60
27	11.46	11.12	13.15	17.09	5.496	7.82	179.0236	Tetrahydroxypteridine	[M + H-H₂O]⁺	0.60
								Xanthine-8-carboxylate	[M + H-H₂O]⁺	0.60
28	8.41	8.80	12.76	16.92	5.460	8.23	286.0291	Unknown

The data in LIP INI, NO LIP INI, LIP FIN and NO LIP FIN columns refers to mean intensity of metabolites and are presented as log 2
Abbreviations: nd no detected, RT retention time, VIP variable importance in projection

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