TABLE 1.

Identified potential biomarkers of ulcerative colitis.

No.	Metabolite	Rt (min)	Determined mass (m/z)	Calculated mass (m/z)	Mass error (ppm)	Formula	Ion mode	VIP value	q-value
1	L-Valine	0.86	140.0681	140.0682	1	C5H11NO2	[M + Na]+	4.05	<0.0001
2	Creatine	0.88	132.0772	132.0768	3	C4H9N3O2	[M + H]+	2.15	0.0059
3	L-Alanine	0.88	90.0557	90.0550	8	C3H7NO2	[M + H]+	2.56	0.0018
4	Niacinamide	1.07	123.0554	123.0553	1	C6H6N2O	[M + H]+	1.75	0.0012
5	Leucylproline	1.50	229.1552	229.1547	2	C11H20N2O3	[M + H]+	3.35	0.0004
6	Pantothenic acid	2.09	220.1164	220.1179	7	C9H17NO5	[M + H]+	2.49	0.0156
7	Cholic acid	8.13	407.2768	407.2803	9	C24H40O5	[M-H]-	2.08	0.0237
8	LysoPC(16:1)	9.06	494.3224	494.3241	3	C24H48NO7P	[M + H]+	3.22	0.0471
9	Taurocholic acid	9.06	516.3033	516.2989	8	C26H45NO7S	[M + H]+	1.78	0.0078
10	LysoPC(15:0)	9.25	482.3217	482.3241	5	C23H48NO7P	[M + H]+	3.26	0.0011
11	LysoPE (18:0)	9.25	526.3118	526.3150	6	C23H48NO7P	[M + FA-H]-	1.41	<0.0001
12	8-HETE	9.95	319.2247	319.2279	10	C20H32O3	[M-H]-	3.64	0.0262
13	LysoPE (20:1)	10.05	506.3218	506.3252	7	C25H50NO7P	[M-H]-	1.07	0.0038
14	Docosapentaenoic acid (22n-3)	13.62	329.2472	329.2486	4	C22H34O2	[M-H]-	1.12	0.0311