Table 1. Set of Chemical Descriptors to Assess the Method Reproducibility and Data Quality.

metabolite	monoisotopic mass (Da)	m/z(Da)	retention time (min)
creatinine	113.0589	[M + H]+: 114.0667	0.68
		[M – H]−: 112.0511
l-phenylalanine	165.0790	[M + H]+: 166.0868	2.01
		[M – H]−: 164.0712
hippuric acid	179.0582	[M + H]+: 180.0660	3.02
		[M – H]−: 178.0504
indole-3-acetic acid	175.0633	[M + H]+: 176.0711	3.98
		[M – H]−: 174.0555
cortisone	360.1937	[M + H]+: 361.2015	4.84
		[M + Cl]−: 395.1626
dehydroepiandrosterone 3-sulfate	368.1657	[M + Na]+: 391.1555	5.36
		[M – H]−: 367.1579
cholic acid	408.2876	[M + Na]+: 431.2774	6.30
		[M – H]−: 407.2798
stearoyl-L-carnitine	427.3656	[M + H]+: 428.3734	6.45
monooleoyl-glycerol	356.2927	[M + Na]+: 379.2825	7.07
palmitic acid	256.2402	[M + Na]+: 279.2300	7.22
		[M – H]−: 255.2324
bilirubin	584.2635	[M + H]+: 585.2713	7.78
		[M – H]−: 583.2557
1,2-dipalmitoyl-phosphatidylcholine	733.5622	[M + Na]+: 756.5520	9.19
		[M + Cl]−: 768.5311