Table 3. Identified potential biomarkers in the SNV group and TwHF group.

No.	TR (min)	m/z obsd	m/z calcd	ppm	Metabolite	Formula	Fragment	P value	AUC	Tendency	Medicine
1	6.74	548.3717	548.3716	0.18	LPC(20:2)	C28H54NO7P	570.3 [M + Na]+	0.033	0.825	↓	TwHF and SNV
							548.3 [M + H]+
							184.0 [M + H – C23H40O3]+
							104.1 [M + H – C23H41O6P]+
2	3.03	347.221	347.2222	–3.46	19-Hydroxydeoxycorticosterone	C21H30O4	385.1 [M + K]+	0.040	0.797	↑	SNV
							369.2 [M + Na]+
							347.2 [M + H]+
							329.2 [M + H – H2O]+
							109.1 [M + H – C15H22O3]+
							97.1 [M + H – C15H22O3]+
3	0.77	162.1124	162.1125	–0.62	l-Carnitine	C7H15NO3	162.1 [M + H]+	0.027	0.859	↓	SNV
							103.0 [M + H – C3H9N]+
4	4.84	490.2911	490.291	0.20	LPC(14:0)	C22H46NO7P	490.2 [M + Na]+	0.035	0.775	↓	TwHF and SNV
							468.3 [M + H]+
							450.3 [M + H – H2O]+
							184.0 [M + H – C17H32O3]+
							104.1 [M + H – C17H33O6P]+
5	2.99	190.0867	190.0862	2.63	3-Indolepropionic acid	C11H11NO2	190.1 [M + H]+	0.037	0.775	↓	TwHF
							144.1 [M + H – CH2O2]+
6	6.02	546.3556	546.3554	0.37	LPC (20:3)	C28H52NO7P	546.4 [M + H]+	0.026	0.938	↓	TwHF and SNV
							528.4 [M + H – H2O]+
							184.1 [M + H – C23H38O3]+ 104.1 [M + H – C23H39O6P]+
7	5.51	478.2932	478.2928	0.84	LPE (18:2)	C23H44NO7P	478.3 [M + H]+	0.028	0.797	↑	SNV
							337.3 [M + H – C21H37O3]+
8	2.14	205.0969	205.0972	–1.46	Tryptophan	C11H12N2O2	205.1 [M + H]+	0.029	0.875	↓	TwHF and SNV
							188.1 [M + H – NH3]+
9	3.72	431.2764	431.2768	–0.93	Cholic acid	C24H40O5	431.3 [M + Na]+	0.042	0.750	↓	TwHF and SNV
							391.2 [M + H – H2O]+
10	2.13	232.1526	232.1543	–7.32	Isobutyryl-l-carnitine	C11H21NO4	232.2 [M + H]+	0.041	0.797	↓	TwHF and SNV
							173.0 [M + H – C3H9N]+
							85.0 [M + H – C7H18NO2]+
11	0.8	90.0549	90.0549	0.00	Alanine	C3H7NO2	90.0 [M + H]+	0.015	0.828	↓	TwHF and SNV
							72.0 [M + H – H2O]+
12	5.78	508.3397	508.3398	–0.20	LPE (20:1)	C25H50NO7P	508.3 [M + H]+	0.006	0.875	↓	TwHF
							367.4 [M + H – C21H37O3]+
13	2.02	166.0865	166.0863	1.20	Phenylalanine	C9H11NO2	166.1 [M + H]+	0.018	0.788	↓	TwHF and SNV
							120.1 [M + H – CH2O2]+
14	5.57	520.3406	520.3398	1.54	LPC (18:2)	C26H50NO7P	520.3 [M + H]+	0.020	0.862	↑	TwHF
							502.3 [M + H – H2O]+
							184.1 [M + H – C21H36O3]+ 104.1 [M + H – C21H37O6P]+
15	6.19	400.3423	400.3421	0.50	Palmitoylcarnitine	C23H45NO4	400.3 [M + H]+	0.010	0.888	↓	TwHF and SNV
							341.2 [M + H – C3H9N]+ 144.1 [M + H – C16H32O2]+ 85.0 [M + H – C19H41NO2]+
16	5.18	494.3244	494.3241	0.61	LPC (16:1)	C24H48NO7P	494.3 [M + H]+	0.048	0.763	↓	TwHF and SNV
							476.3 [M + H – H2O]+
							184.1 [M + H – C19H34O3]+ 104.0 [M + H – C19H35O6P]+
17	5.59	542.3222	542.3241	–3.50	LPC (20:5)	C28H48NO7P	542.3 [M + H]+	0.007	0.875	↓	TwHF
							524.3 [M + H – H2O]+
							259.1 [M + H – C17H33NO2]+
							184.0 [M + H – C23H34O3]+
							125.0 [M + H – C26H43NO3]+
							104.1 [M + H – C23H35O6P]+
18	6.17	570.3545	570.3554	–1.58	LPC (22:5)	C30H52NO7P	570.4 [M + H]+	0.022	0.862	↓	TwHF
							552.3 [M + H – H2O]+
							184.0 [M + H – C25H38O3]+
							125.0 [M + H – C28H47NO3]+
							104.1 [M + H – C25H38O6P]+
19	2.52	243.1007	243.0975	13.16	Thymidine	C10H14N2O5	243.1 [M + H]+	0.029	0.800	↓	TwHF and SNV
							127.1 [M + H – C5H8O3]+
20	5.18	516.3059	516.3085	–5.04	LPC (18:4)	C26H46NO7P	516.3 [M + H]+	0.022	0.813	↓	TwHF and SNV
							498.3 [M + H – H2O]+
							184.0 [M + H – C21H32O3]+
							104.1 [M + H – C21H33O6P]+