. 2016 Jan 26;21(2):149. doi: 10.3390/molecules21020149

Table 3.

Discriminant plasma metabolites identified using UPLC-Q-TOF-MS in different rat groups.

No.	RT (min)	Tentative Metabolites ^a	Measured MS (m/z)		HMDB Formula	Error ^b (mDa)	Adduct	p-Value
No.	RT (min)	Tentative Metabolites ^a	Negative	Positive	HMDB Formula	Error ^b (mDa)	Adduct	p-Value
1	5.43	Taurocholic acid	514.2847	538.2816	C₂₆H₄₅NO₇S	0.9	[M + Na]⁺	0.378
2	5.91	Glycocholic acid	464.3002	488.2986	C₂₆H₄₃NO₆	−0.5	[M + Na]⁺	0.467
3	7.13	N. I. (1)	-	288.2910	-	-	-	0.015
4	7.63	N. I. (2)	-	357.2797	-	-	-	0.035
5	7.72	LysoPC 14:0	512.2922	468.3075	C₂₂H₄₆NO₇P	0.0	[M + H]⁺	0.115
6	7.78	LysoPC 20:5	586.3132	542.3254	C₂₈H₄₈NO₇P	0.7	[M + H]⁺	0.655
7	7.86	LysoPC 18:3	562.3149	518.3243	C₂₆H₄₈NO₇P	−0.4	[M + H]⁺	0.099
8	7.98	LysoPC 16:1	538.3101	494.3202	C₂₄H₄₈NO₇P	−0.3	[M + H]⁺	0.174
9	8.09	LysoPC 22:6	612.3307	568.3358	C₃₀H₅₀NO₇P	−1.7	[M + H]⁺	0.035
10	8.27	LysoPC 20:4	588.3356	544.3422	C₂₈H₅₀NO₇P	−1.0	[M + H]⁺	0.018
11	8.47	LysoPC 22:5	614.3473	570.355	C₃₀H₅₂NO₇P	−1.0	[M + H]⁺	0.349
12	8.75	LysoPC 16:0	540.3259	496.3415	C₂₄H₅₀NO₇P	0.1	[M + H]⁺	0.049
13	9.22	N. I. (3)	-	508.3765	-	-	-	0.383
14	9.33	N. I. (4)	-	228.2317	-	-	-	0.234
15	9.85	LysoPC 18:0	568.3609	524.3718	C₂₆H₅₄NO₇P	−0.3	[M + H]⁺	0.580
16	10.44	N. I. (5)	-	282.2787	-	-	-	0.246

^a Identified metabolites based on variable importance projection (VIP) value (>0.7); ^b Differences between observed mass and calculated mass. mDa stands for error in millidalton; RT, Retention time; N. I., Not identified; LysoPC, lysophosphatidylcholine. HMDB, Human Metabolome Database.