Table 2.

Identified metabolites in negative ion model related to NC-AME based on UPLC-Q-TOF/MS.

Retention time (min)	Molecular weight (g/mol)	Compound name	Formula	Pathway	Fold change	p value	q value
Negative ion model
2.664	193.040	l-Dopachrome	C9H7NO4	Tyrosine metabolism	2.754	0.000	0.000
1.706	294.088	gamma-l-Glutamyl-l-methionine sulfoxide	C10H18N2O6S	–	2.162	0.000	0.000
4.798	192.026	Citric acid	C6H8O7	Transfer of acetyl groups into mitochondria Citric acid cycle Warburg effect	0.357	0.000	0.000
0.901	214.024	Deoxyribose 1-phosphate	C5H11O7P	Pentose phosphate pathway Pyrimidine metabolism Purine metabolism	0.475	0.000	0.000
0.898	178.047	l-Gulonolactone	C6H10O6	–	0.447	0.000	0.003
3.014	904.475	CL(8:0/8:0/8:0/8:0)	C41H78O17P2	–	0.381	0.005	0.003
4.045	584.263	Bilirubin	C33H36N4O6	Porphyrin metabolism	0.387	0.001	0.003
0.942	296.071	Gyrocyanin	C17H12O5	–	0.018	0.006	0.026
0.923	246.050	Glycerophosphoglycerol	C6H15O8P	–	0.111	0.014	0.037
0.935	244.034	Fucose 1-phosphate	C6H13O8P	Fructose and mannose degradation	0.362	0.015	0.037
0.891	182.078	Mannitol	C6H14O6	–	0.002	0.000	0.037
2.212	205.987	5-Sulfoxymethylfurfural	C6H6O6S	–	2.868	0.02	0.037
4.282	496.230	Glaucarubin	C25H36O10	–	0.135	0.04	0.040
11.369	540.438	TG(i-13:0/8:0/8:0)	C32H60O6	–	0.585	0.016	0.040
3.891	244.003	(2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid	C9H8O6S	–	0.390	0.013	0.040
3.634	490.311	1-(13Z,16Z-docosadienoyl)-glycero-3-phosphate	C25H47O7P	–	0.017	0.022	0.040
12.411	596.501	TG(8:0/13:0/12:0)	C36H68O6	–	0.595	0.014	0.040
11.866	442.402	MG(24:0/0:0/0:0)	C27H54O4	–	0.544	0.016	0.040
3.138	372.105	Dihydroferulic acid 4-O-glucuronide	C16H20O10	–	0.442	0.035	0.048
3.65	428.310	Glyceryl lactooleate	C24H44O6	–	0.073	0.036	0.048
4.486	286.189	Androstenedione	C19H26O2	Androstenedione metabolism Androgen and estrogen metabolism	0.011	0.034	0.048

Q-values are the adjusted p values using an optimized FDR approach.