. 2015 Feb 13;20(2):3107–3128. doi: 10.3390/molecules20023107

Table 3.

Discriminated metabolites of the urine identified using GC-TOF-MS.

RT (min)	MS Fragment	Tentative Metabolites	Derivatized	Fold Change ⁽¹⁾			Ref. ⁽²⁾
RT (min)	MS Fragment	Tentative Metabolites	Derivatized	HFD/ND	HFDC/HFD	HFDC/ND	Ref. ⁽²⁾
5.21	45, 73, 116, 147	L-Alanine	(TMS)₂	1.932 *	1.321	2.552 *	STD
7.56	45, 59, 73, 75, 100, 102, 117, 133, 147, 189, 292	Propanoic acid	(TMS)₃	1.675	2.110 *	3.536 *	Lib
7.83	45, 73, 100, 147, 204, 218	L-Serine	(TMS)₃	2.175 *	1.259	2.737 *	STD
8.08	45, 57, 73, 101, 117, 147, 219, 291	L-Threonine	(TMS)₃	2.622 *	1.226	3.215 *	STD
8.14	45, 59, 73, 147, 255	Ethanesulfonic acid	(TMS)₃	15.649 *	0.817	12.780 *	Lib
8.51	45, 53, 73, 75, 82, 109, 147	3-Methyl glutaconic acid	(TMS)₂	2.323 *	1.050	2.440 *	Lib
9.14	45, 73, 103, 117, 147, 217	L-Threitol	(TMS)₄	2.143 *	1.267	2.715 *	Lib
9.44	45, 73, 117, 147, 220, 292	L-Threonic acid	(TMS)₄	2.121 *	1.222	2.592 *	Lib
9.54	45, 73, 115, 143, 171, 329	Creatinine enol	(TMS)₃	2.762 *	1.111	3.070 *	Lib
10.40	45, 73, 103, 147, 217, 307	Xylose	(TMS)₅	2.149 *	1.460	3.139 *	STD
10.44	45, 59, 73, 100, 147, 326	Taurine	(TMS)₃	1.952 *	0.787	1.536 *	STD
10.51	45, 73, 103, 147, 217	Ribose	(TMS)₅	2.914 *	0.722	2.105 *	STD
10.82	45, 73, 103, 129, 147, 217	Xylitol	(TMS)₅	2.117 *	1.312	2.777 *	STD
10.86	45, 73, 103, 129, 147, 217	Adonitol	(TMS)₅	2.674 *	1.038	2.776 *	STD
10.93	45, 73, 147, 211, 229	Aconitic acid	(TMS)₃	2.147 *	1.424	3.058 *	Lib
11.27	45, 73, 147, 217, 292	Ribonic acid	(TMS)₅	2.659 *	1.683 *	4.475 *	Lib
11.68	45, 51, 73, 75, 105, 206	Hippuric acid	TMS	0.656	3.835 *	2.516 *	Lib
12.10	45, 73, 103, 147, 160, 205, 319	Mannose	(TMS)₅	2.744 *	1.652 *	4.534 *	STD
12.32	45, 73, 103, 117, 147, 205, 217, 319	Mannitol	(TMS)₆	2.675 *	1.859	4.971 *	STD
13.63	45, 73, 89, 100, 103, 117, 129, 147, 205, 217, 319	D-Allose	(TMS)₅	2.625 *	1.407	3.695 *	Lib
14.73	73, 103, 147, 217, 269, 357	Pseudo uridine	(TMS)₅	2.237 *	1.358	3.038 *	Lib
Caffeine Metabolites ⁽³⁾
11.82	45, 73, 103, 147, 191, 204, 217	Caffeine	-				Lib
12.22	45, 73, 84, 100, 135, 147, 237, 252 319	Theophylline	TMS				Lib
Not Identified
5.74	45, 59, 73, 89, 100, 104, 119, 147	N.I.	-	1.746	0.442 *	0.772
8.81	45, 59, 73, 86, 103, 117, 133, 147, 174, 218	N.I.	-	2.046	2.837 *	5.804 *
8.83	45, 73, 115, 147	N.I.	-	3.495 *	1.133	3.958 *
9.30	45, 73, 75, 113, 117, 147	N.I.	-	3.087 *	1.239	3.826 *
9.74	55, 73, 98, 115, 147, 171, 260	N.I.	-	1.313	3.657 *	4.801 *
10.70	45, 73, 75, 100, 129, 147, 157, 175	N.I.	-	2.208 *	1.290	2.849 *
10.89	45, 73, 117, 147, 174	N.I.	-	2.322 *	1.240	2.880 *
11.75	55, 73, 117, 129, 147, 217, 292	N.I.	-	1.925	2.092 *	4.027 *
12.57	73, 103, 147, 205, 292	N.I.	-	4.382 *	1.964 *	8.606 *
12.80	73, 100, 117, 103, 129, 147, 217, 292, 333	N.I. ⁽³⁾	-
12.88	45, 73, 75, 83, 100, 117, 147, 241, 344	N.I.	-	1.108	1.442 *	1.597 *
13.17	45, 73, 83, 100, 142, 267, 282	N.I. ⁽³⁾	-
13.47	45, 73, 100, 147, 259, 266, 325, 340	N.I. ⁽³⁾	-
13.49	45, 73, 100, 129, 147, 189, 201, 259, 319	N.I.	-	5.822 *	1.128	6.567 *
13.58	45, 59, 73, 86, 100, 117, 129, 147, 174	N.I.	-	4.131 *	0.659	2.720 *
14.03	45, 73, 84, 100, 141, 325, 340	N.I. ⁽³⁾	-
14.11	45, 73, 100, 147, 383, 398	N.I. ⁽³⁾	-

⁽¹⁾ Fold change was calculated by dividing the mean of the peak intensity of each metabolite from each of the two groups; ⁽²⁾ Ref: Reference, STD: commercial standard, Lib: commercial library; ⁽³⁾ Detected only in the high fat diet with caffeine (HFDC) group; RT, Retention time; N.I., Not identified; ND, normal diet; HFD, high fat diet; HFDC, high fat diet with caffeine; * p value < 0.05, - not detected.