Table 1.

Potential metabolic biomarkers differentiating the NAFLD and control subjects using different analytical modes (T3-pos, T3-neg, amide-pos, amide-neg). All metabolic identifications have been confirmed by MS and MS/MS. Fold change was calculated by comparing the abundance level of the metabolite in the NAFLD group vs. the control group (NAFLD/Control). P value was calculated using the Student’s t-test.

Mode	Metabolite	Formula	Mass (Da)	Retention time (min)	Adductsa	Observed (m/z)	Mass error (ppm)	Fold change	P value
T3-pos	Valerylcarnitine	C12H23NO4	245.1627	3.31	[M + H]+	246.1694	−2.25	1.92	0.0386
	Octanoylcarnitine	C15H29NO4	287.2097	4.47	[M + H]+	288.2164	−1.74	4.65	0.0124
	Hydroxyundecanoyl carnitine	C18H35NO5	345.2515	5.08	[M + H-H2O]+	328.2480	−0.59	2.01	0.0197
	Hydroxydodecanedioic acid	C12H22O5	246.1461	4.50	[M + H-H2O]+	229.1428	−2.39	2.11	0.0045
	PE(17:0/0:0)	C22H46NO7P	467.3018	7.40	[M + H]+	468.3091	1.26	1.76	0.0121
	LPC(18:3)	C26H48NO7P	517.3168	7.81	[M + H]+	518.3242	0.22	1.55	0.0123
	LPC(20:3)	C28H52NO7P	545.3481	8.91	[M + H]+	546.3561	1.27	1.64	0.0300
	25-Hydroxyvitamin D3-26,23-lactol	C27H42O4	430.3083	9.38	[M + H]+	431.3155	−0.20	1.60	0.0203
	MG(18:1)	C21H40O4	356.2925	13.77	[M + H]+	357.3016	−0.53	3.65	0.0250
T3-neg	Deoxycholic acid 3-glucuronide	C30H48O10	568.3247	5.83	[M−H]-	567.3165	−1.70	4.76	0.0084
	Tuftsin	C21H40N8O6	500.3071	5.34	[M−H]-	499.3007	1.75	3.89	0.0211
	LPC(20:3)	C28H52NO7P	545.3481	8.91	[M + FA-H]-	590.3411	−9.61	1.77	0.0210
	Retinyl beta-glucuronide	C26H38O7	462.2618	5.45	[M−H]-	461.2554	1.93	0.64	0.0427
Amide-pos	LPC(14:0)	C22H46NO7P	467.3012	3.39	[M + H]+	468.3097	2.65	2.73	0.0026
	DG(20:3/20:4)	C43H70O5	666.5234	2.43	[M + H]+	684.5542	1.62	7.22	0.0261
	Valerylcarnitine	C12H23NO4	245.1627	7.36	[M + H]+	246.1697	−0.99	1.99	0.0045
	3-Hydroxy-cis-5-tetradecenoylcarnitine	C21H39NO5	385.2828	3.34	[M + H-H2O]+	368.2798	0.58	1.69	0.0057
	LPC(20:3)	C28H52NO7P	545.3491	3.31	[M + H]+	546.3564	1.83	1.67	0.0224
	Hydroxylauroylcarnitine	C19H37NO5	359.2672	5.40	[M + H-H2O]+	342.2641	0.69	1.55	0.0251
	DG(18:1)/18:2)	C39H70O5	618.5191	2.45	[M + H-H2O]+	636.5558	−5.16	2.74	0.0423
Amide-neg	Cortolone-3-glucuronide	C27H42O11	542.2727	7.33	[M−H]-	541.2697	7.93	2.58	0.0004
	Tetrahydroaldosterone-3-glucuronide	C27H40O11	540.2571	7.22	[M−H]-	539.2548	9.24	2.02	0.0007
	LPC(18:0)	C26H54NO7P	523.3638	3.34	[M + FA-H]-	568.3603	−3.31	2.13	0.0323
	Retinyl beta-glucuronide	C26H38O7	462.2618	3.11	[M−H]-	461.2564	4.17	0.57	0.0228

^aThe metabolite adducts of the highest intensity were chosen to represent the abundance of given metabolites.