. 2023 Jun 8;37(2):67–84. doi: 10.3233/CBM-220250

Table 3.

Potential biomarkers for distinguishing P and N groups by HPLC-MS

Common name	Formula	RT (min)	Molecular weight exact	Molecular weight detected	Mass error $[\text{ppm}]$	$P$ value
						P versus N	N versus P
Lyso PC (16:0)	C ${}_{24}$ H ${}_{50}$ NO ${}_{7}$ P	23.805	495.33249	495.33171	1.57	1.30E-02	5.70E-02
Lyso PC (18:1(9Z))	C ${}_{26}$ H ${}_{52}$ NO ${}_{7}$ P	22.755	521.34814	521.34764	0.95	1.90E-01	3.20E-01
L-Phenylalanine	C ${}_{9}$ H ${}_{11}$ NO ${}_{2}$	4.207	165.07898	165.07905	$-$ 0.42	2.70E-01	3.90E-01
Lidocaine	C ${}_{14}$ H ${}_{22}$ N ${}_{2}$ O	12.216	234.17321	234.17323	$-$ 0.09	4.40E-01	5.20E-01
Sphinganine	C ${}_{18}$ H ${}_{39}$ NO ${}_{2}$	22.884	301.29808	301.29756	1.71	1.30E-01	2.50E-01
L-Leucine	C ${}_{6}$ H ${}_{13}$ NO ${}_{2}$	1.66	131.09463	131.09459	0.28	2.70E-02	9.40E-02
Decanoylcarnitine	C ${}_{17}$ H ${}_{33}$ NO ${}_{4}$	23.117	315.24096	315.24065	0.97	2.70E-02	9.40E-02
Phenylpyruvic acid	C ${}_{9}$ H ${}_{8}$ O ${}_{3}$	2.072	164.04734	164.04748	$-$ 0.82	1.50E-01	2.70E-01
L-Octanoylcarnitine	C ${}_{15}$ H ${}_{29}$ NO ${}_{4}$	18.664	287.20966	287.20931	1.22	4.80E-01	5.60E-01
L-Tyrosine	C ${}_{9}$ H ${}_{11}$ NO ${}_{3}$	2.103	181.07389	181.07404	$-$ 0.83	1.80E-01	3.10E-01
L-(-)-Methionine	C ${}_{5}$ H ${}_{11}$ NO ${}_{2}$ S	1.224	149.05105	149.05116	$-$ 0.71	2.60E-01	3.90E-01
L-Pipecolate	C ${}_{6}$ H ${}_{11}$ NO ${}_{2}$	1.131	129.07898	129.07914	$-$ 1.22	3.10E-01	4.30E-01
Citric acid	C ${}_{6}$ H ${}_{8}$ O ${}_{7}$	1.559	192.027	192.02745	$-$ 2.32	8.80E-01	9.00E-01
L-Tryptophan	C ${}_{11}$ H ${}_{12}$ N ${}_{2}$ O ${}_{2}$	8.991	204.08988	204.08989	$-$ 0.04	1.40E-01	2.70E-01
Methylacetoacetate	C ${}_{5}$ H ${}_{8}$ O ${}_{3}$	2.243	116.04734	116.04695	3.38	5.40E-01	1.40E-01
L-Histidine	C ${}_{6}$ H ${}_{9}$ N ${}_{3}$ O ${}_{2}$	1.104	155.06948	155.0695	$-$ 0.16	3.70E-01	4.70E-01
1-3-7-Trimethyluric acid	C ${}_{8}$ H ${}_{10}$ N ${}_{4}$ O ${}_{3}$	1.053	210.07529	210.07468	2.89	9.40E-01	9.50E-01
L-Carnitine	C ${}_{7}$ H ${}_{15}$ NO ${}_{3}$	0.817	161.10519	161.10525	$-$ 0.37	4.70E-01	5.50E-01
Hippuric acid	C ${}_{9}$ H ${}_{9}$ NO ${}_{3}$	12.347	179.05824	179.05819	0.29	9.80E-03	4.80E-02
Hexanoylcarnitine	C ${}_{13}$ H ${}_{25}$ NO ${}_{4}$	15.58	259.17836	259.17842	$-$ 0.25	5.00E-02	1.40E-01
Glycocholic acid	C ${}_{26}$ H ${}_{43}$ NO ${}_{6}$	20.608	465.30904	465.31035	$-$ 2.81	1.40E-05	4.60E-04