Table 1.

Identification results of potential biomarkers.

tR(min)	Metabolites	Mass  (Neutral)	Error  (ppm)	Formulate	VIP	Fold	pa
Data from the ESI- mode
0.94	OPC6-CoA	1015.2662	26.23677	C37H60N7O18P3S	1.20	1.34	0.016
0.96	trans-2-Enoyl-OPC6-CoA	1013.2888	-11.4598	C37H58N7O18P3S	1.20	1.54	0.018
0.97	PC (18:3(9Z,12Z,15Z)/15:0)	741.5355	-6.25561	C41H77NO8P	1.36	1.59	0.004
0.99	PS (18:0/20:4(8Z,11Z,14Z,17Z))	811.5429	-8.09083	C44H78NO10P	1.37	1.57	0.016
1.04	Phosphorylcholine	169.0488	9.373073	C4H13NO4P	1.16	0.58	0.011
0.96	PE (18:0/16:1(9Z))	717.5429	-16.7632	C39H77NO8P	1.17	1.56	0.005
0.97	Glucosylceramide (d18:1/16:0)	699.5484	23.61182	C40H77NO8	1.03	1.36	0.004
0.93	Ceramide (d18:1/20:0)	593.5822	-12.6437	C38H75NO3	1.34	1.83	0.002
0.97	2′-Deoxycytidine diphosphate (dCDP)	387.0237	-1.1188	C9H15N3O10P2	1.24	0.64	0.008
0.99	Xanthylic acid (XMP)	364.042	0.041204	C10H13N4O9P	1.17	0.56	0.016
0.96	Deoxyadenosine monophosphate (dAMP)	331.0645	11.08533	C10H14N5O6P	1.20	0.67	0.012
0.99	3′-Phosphoadenylyl sulfate (PAPS)	506.9801	12.08909	C10H15N5O13P2S	1.22	0.64	0.001
0.96	Glutathione	307.0832	1.973403	C10H17N3O6S	1.19	0.61	0.014
1.03	Taurine	125.015	-2.68768	C2H7NO3S	1.33	0.54	0.004
1	Inosine 5′-monophosphate (IMP)	348.0491	-5.7466	C10H13N4O8P	1.04	0.35	0.002
0.97	(S)-3-Hydroxytetradecanoyl-CoA	993.335	-26.6906	C35H62N7O18P3S	1.27	1.58	0.007
0.97	(S)-3-Hydroxyhexadecanoyl-CoA	1021.3628	-22.5302	C37H66N7O18P3S	1.21	1.56	0.002
Data from the ESI+ mode
1.02	Choline	103.0996	1.094715	C5H14NO	1.31	0.60	0.026
1.07	Creatine	131.0686	6.691108	C4H9N3O2	0.99	0.65	0.047
1.07	L-Isoleucine	131.0919	20.81702	C6H13NO2	0.76	0.66	0.025