. 2020 Dec 16;10(72):44398–44407. doi: 10.1039/d0ra08568e

Identification of potential endogenous biomarkers.

Number	RT (min)	m/z	Formula	Ion	Error (ppm)	FC^b		RSD%	Identification
Number	RT (min)	m/z	Formula	Ion	Error (ppm)	SG vs. CG	SGG vs. SG	RSD%	Identification
1	1.97	115.0031	C₄H₄O₄	[M − H]⁻	4.97	1.35^a	0.54^a	2.68	Fumaric acid
2	11.32	127.0764	C₇H₁₂O₂	[M − H]⁻	0.67	1.79^a	0.37^a	2.08	Pantolactone
3	3.52	148.0401	C₈H₇NO₂	[M − H]⁻	1.4	1.31^a	0.73^a	11.01	5,6-Dihydroxyindole
4	5.65	160.0406	C₉H₇NO₂	[M − H]⁻	−1.24	1.29^a	0.69^a	4.02	Indole-3-carboxylic acid
5	1.71	166.0176	C₄H₉NO₄S	[M − H]⁻	2.44	1.76^a	1.45^a	0.74	N-Acetyltaurine
6	1.58	167.0208	C₅H₄N₄O₃	[M − H]⁻	1.32	1.88^a	1.62^a	1.75	Uric acid
7	1.97	175.0239	C₆H₈O₆	[M − H]⁻	5.09	1.34^a	0.54^a	3.30	d-Glucurono-6,3-lactone
8	37.97	242.1758	C₁₃H₂₅NO₃	[M − H]⁻	1.61	1.66^a	0.60^a	2.93	N-Undecanoylglycine
9	1.97	254.9813	C₆H₈O₉S	[M − H]⁻	0.19	1.30^a	0.56^a	1.17	Ascorbic acid-2-sulfate
10	2.39	263.0231	C₉H₁₂O₇S	[M − H]⁻	−0.03	1.35^a	0.64^a	4.01	3-Methoxy-4-hydroxyphenylglycol sulfate
11	16.76	267.1600	C₁₅H₂₄O₄	[M − H]⁻	0.46	1.87^a	0.55^a	2.27	Prostaglandin lactone-diol
12	1.63	300.0394	C₈H₁₅NO₉S	[M − H]⁻	−0.28	2.32^a	0.57^a	4.83	N-Acetylglucosamine 6-sulfate
13	1.42	104.1072	C₅H₁₄NO	[M + H]⁺	−2.81	2.07^a	0.51^a	1.40	Choline
14	1.74	130.0862	C₆H₁₁NO₂	[M + H]⁺	0.23	0.57^a	2.59^a	5.14	N4-Acetylaminobutanal
15	1.45	132.0772	C₄H₉N₃O₂	[M + H]⁺	−3.56	0.51^a	0.37^a	1.68	Creatine
16	3.05	151.0614	C₆H₆N₄O	[M + H]⁺	−0.39	1.55^a	0.63^a	1.21	1-Methylhypoxanthine
17	8.51	185.1285	C₉H₁₆N₂O₂	[M + H]⁺	−0.6	1.66^a	0.71^a	3.46	N-(3-Acetamidopropyl)pyrrolidin-2-one
18	2.93	229.1549	C₁₁H₂₀N₂O₃	[M + H]⁺	−0.9	1.40^a	0.60^a	3.81	Leucylproline
19	30.27	792.5961	C₄₆H₈₂NO₇P	[M + H]⁺	6.81	1.41^a	0.58^a	5.29	PC(P-18:0/20:5(5Z,8Z,11Z,14Z,17Z))

P < 0.05 SG vs. CG or SGG vs. SG.

FC: fold change. Fold change with a value >1 indicates increase, while a value >1 indicates decrease.