. 2016 Dec 2;6:38243. doi: 10.1038/srep38243

Table 2. Metabolites tentatively identified by MS/MS with significant different levels in urine from PCa versus that of negative biopsy patients.

Pathway	Compound name	RT (min)	m/z	Adduct	Formula	Fragments	p-Value	p-Value (corrected)	Fold change (Controls vs. PCa)	Regulation in cancer
Lysine degradation	Dimethyllysine***	1.05	175.14409	M + H	C8H18N2O2	84.0815/130.0878	1.01E-06	1.70E-04	1.74	↓
	5-acetamidovalerate***	1.73	160.0968	M + H	C7H13NO3	142.0862/70.0655/98.0623	1.19E-03	2.56E-02	1.51	↓
	Acetyllysine^**	1.48	189.1230	M + H	C8H16N2O3	84.0811/126.0914	6.19E-05	2.53E-03	1.33	↓
	Trimethyllysine^**	1.05	189.16005	M + H	C9H20N2O2	130.0861/84.0805/60.0806	8.22E-04	1.31E-02	1.28	↓
Histidine metabolism	Imidazole lactate^**	1.18	157.0607	M + H	C6H8N2O3	111.0550/83.0610	5.64E-06	3.89E-04	1.46	↓
	Histidine^**	1.05	156.07684	M + H	C6H9N3O2	110.0718/83.0625/95.0600	1.69E-06	6.02E-03	1.43	↓
	Methylhistidine^**	1.06	170.09247	M + H	C7H11N3O2	124.0864/109.0756/96.0679/83.0600/68.0493	1.64E-03	2.33E-02	1.40	↓
	Acetylhistidine^**	1.28	198.0874	M + H	C8H11N3O3	152.0817/110.0717/180.3059	5.84E-03	4.24E-02	1.26	↓
Arginine metabolism	Urea^**	1.24	61.0399	M + H	CH4N2O	44.0133	8.39E-03	1.89E-02	1.37	↓
	Acetylarginine^**	1.67	215.11621	M-H	C8H16N4O3	173.1032/129.1063	2.35E-03	2.58E-02	1.34	↓
	Acetylcitrulline^**	2.52	216.0990	M-H	C8H15N3O4	173.0931/131.0821	3.35E-02	3.75E-02	1.29	↓
	Acetylputrescine^**	1.25	131.1178	M + H	C6H14N2O	72.0809/114.0907	5.28E-03	4.19E-02	1.30	↓
	Dimethylarginine^**	1.17	203.15036	M + H	C8H18N4O2	70.0653/116.0698/158.1285/88.0874	3.89E-03	3.58E-02	1.25	↓
	Citrulline^*	1.34	176.10316	M + H	C6H13N3O3	159.0764/130.0975/70.0651	8.09E-03	4.90E-02	1.23	↓
Tyrosine metabolism	Tyrosine^**	2.96	180.0660	M-H	C9H11NO3	119.0503/163.0404/136.0759/93.0318	2.44E-03	2.58E-02	1.34	↓
Tryptophan metabolism	8-methoxykynurenate^**	7.79	220.0610	M + H	C11H9NO4	174.0554/116.9734/202.0484	1.39E-02	2.27E-02	1.31	↓
	Kynurenic acid^**	7.00	188.0352	M-H	C10H7NO3	144.0454	6.21E-04	1.31E-02	1.30	↓
	Xanthurenic acid^*	6.80	206.0450	M + H	C10H7NO4	188.0345/160.0386/132.0459	9.79E-03	1.92E-02	1.22	↓
Taurine metabolism	Sulfoacetate^**	1.25	138.9708	M-H	C2H4O5S	94.9810/79.9575	1.56E-03	2.26E-02	1.28	↓
	Isethionate^*	1.23	124.9916	M-H	C2H6O4S	79.9572/94.985/106.9797	6.71E-03	4.24E-02	1.19	↓
	Acetyltaurine^*	1.56	166.0194	M-H	C4H9NO4S	79.9579/124.0078	1.63E-02	2.27E-02	1.12	↓
Alanine, aspartate and glutamate metabolism	Acetylaspartylglutamic acid^*	2.81	303.0833	M-H	C11H16N2O8	96.0077/128.0350	5.21E-03	4.19E-02	1.24	↓
	Acetylaspartate^*	1.86	174.0410	M-H	C6H9NO5	88.0403/130.0507/115.0037/58.0296	5.96E-03	4.19E-02	1.19	↓
	2-oxoglutaramate^*	1.49	144.03145	M-H	C5H7NO4	126.0202/100.0409/82.0305/72.0454/41.9983	9.85E-04	1.31E-02	1.18	↓
Glutamine and glutamate metabolism	2-pyrrolidone-5-carboxylate^**	2.10	128.03542	M-H	C5H7NO3	85.0295/41.0399/110.8772	8.21E-03	4.90E-02	1.25	↓
Purine and pyrimidine metabolism	5-methyldeoxycytidine-5′-phosphate^*	2.81	320.0620	M-H	C11H15NO10	110.0245/240.0523	1.88E-02	2.37E-02	1.21	↓
	7-methylguanosine^*	5.31	296.100	M-H	C11H15N5O5	164.0574	1.97E-02	2.37E-02	1.15	↓
	7-methylguanine^**	2.10	164.0580	M + H	C6H7N5O	149.0497/124.0501	2.64E-02	3.19E-02	−1.30	↑

The compounds are grouped by the metabolism pathways in which they are preferentially involved and sorted by their fold change.

The fold change value ranges are indicated on the table by the following legend:

^***fold change values from 1.5 to 1.75.

^**fold change values from 1.25 to 1.5.

^*fold change values from 1.1 to 1.25.