. Author manuscript; available in PMC: 2017 Mar 15.

Published in final edited form as: Rapid Commun Mass Spectrom. 2016 Mar 15;30(5):581–593. doi: 10.1002/rcm.7475

Table I.

Reproducibility (Relative Standard Deviation, RSD) of the relative ion abundances (RA) of the 50 SRM 1950 metabolites shown in the extracted chromatograms of figure 1 (conventional HPLC/Q-TOF platform).

Metabolite	HMDB ID	Precursor Type	Precursor Formula	Precursor m/z	RA (%)	RSD (%)
Creatinine	HMDB00562	[M+H]⁺	C₄H₈N₃O	114.0662	0.33	3.31
L-Valine	HMDB00883	[M+H]⁺	C₅H₁₂NO₂	118.0863	0.18	1.23
Isoleucine	HMDB00172	[M+H]⁺	C₆H₁₄NO₂	132.1019	3.12	0.87
Octopamine	HMDB04825	[M+H-H₂O]⁺	C₈H₁₀NO	136.0757	2.35	1.78
Hypoxanthine	HMDB00157	[M+H]⁺	C₅H₅N₄O	137.0458	0.16	2.77
2-Amino-1-phenylethanol	HMDB01065	[M+H]⁺	C₈H₁₂NO	138.0913	0.03	2.35
3-Phenyllactic acid	HMDB00748	[M+H]⁺	C₉H₉O₂	149.0597	0.28	0.32
Methionine	HMDB00696	[M+H]⁺	C₅H₁₂NO₂S	150.0583	0.22	0.56
Gabapentin	HMDB05015	[M+H-H₂O]⁺	C₉H₁₆NO	154.1226	1.17	0.71
Carnitine	HMDB14721	[M+H]⁺	C₇H₁₆NO₃	162.1125	0.57	0.91
Phenylalanine	HMDB00159	[M+H]⁺	C₉H₁₂NO₂	166.0863	12.36	0.07
Diphenylamine	HMDB32562	[M+H]⁺	C₁₂H₁₂N	170.0964	0.52	1.64
Arginine	HMDB00517	[M+H]⁺	C₆H₁₅N₄O₂	175.1190	0.82	0.35
Paraxanthine	HMDB01860	[M+H]⁺	C₇H₉N₄O₂	181.0720	0.87	0.35
Tyrosine	HMDB00158	[M+H]⁺	C₉H₁₂NO₃	182.0817	1.45	1.83
L-Kynurenine	HMDB00684	[M+H-NH₃]⁺	C₁₀H₁₀NO₃	192.0655	0.09	0.87
Caffeine	HMDB01847	[M+H]⁺	C₈H₁₁N₄O₂	195.0877	3.00	1.29
NG,NG-Dimethyl-L- arginine	HMDB01539	[M+H]⁺	C₈H₁₉N₄O₂	203.1503	1.01	0.21
Acetyl-carnitine	HMDB00201	[M+H]⁺	C₉H₁₈NO₄	204.1400	2.07	0.60
L-Tryptophan	HMDB30396	[M+H]⁺	C₁₁H₁₃N₂O₂	205.0791	8.44	0.29
Indole-3-lactic acid	HMDB00671	[M+H]⁺	C₁₁H₁₂NO₃	206.0812	1.19	0.25
Dodecanedioic acid	HMDB00623	[M+H-H₂O]⁺	C₁₂H₂₁O₃	213.1491	1.16	1.13
Propionylcarnitine	HMDB00824	[M+H]⁺	C₁₀H₂₀NO₄	218.1387	0.69	4.24
Gly-Phe		[M+H]⁺	C₁₁H₁₅N₂O₃	223.1077	0.36	1.10
Ile-Pro		[M+H]⁺	C₁₁H₂₁N₂O₃	229.1547	2.71	0.85
Pantothenic acid	HMDB00210	[M+Na]⁺	C₉H₁₇NO₅Na	242.0999	0.13	0.97
Valerylcarnitine	HMDB13128	[M+H]⁺	C₁₂H₂₄NO₄	246.1627	1.96	0.63
Hydroxybupropion	HMDB12235	[M+H]⁺	C₁₃H₁₉ClNO₂	256.1099	0.65	0.24
Hexanoylcarnitine	HMDB00705	[M+H]⁺	C₁₃H₂₆NO₄	260.1818	1.43	2.78
Atenolol	HMDB01924	[M+H]⁺	C₁₄H₂₃N₂O₃	267.1767	1.65	0.15
Heptanoylcarnitine	HMDB13238	[M+H]⁺	C₁₄H₂₈NO₄	274.1978	0.18	0.23
Glu-Met		[M+H]⁺	C₁₀H₁₉N₂O₅S	279.1009	0.36	1.32
Benzoylecgonine	HMDB41836	[M+H]⁺	C₁₆H₂₀NO₄	290.1387	9.28	1.69
D-Sphingosine	HMDB00252	[M+H]⁺	C₁₈H₃₈NO₂	300.2897	1.64	0.18
cis-5,8,11-Eicosatrienoic acid	HMDB10378	[M+H]⁺	C₂₀H₃₅O₂	307.3600	0.21	0.68
α-L-Glu-L-Tyr		[M+H]⁺	C₁₄H₁₉N₂O₆	311.1238	2.39	0.20
Ranitidine	HMDB01930	[M+H]⁺	C₁₃H₂₃N₄O₃S	315.1485	5.19	0.26
Trp-Glu		[M+H-H₂O]⁺	C₁₆H₁₈N₃O₄	316.1292	0.08	0.08
His-Trp		[M+H]⁺	C₁₇H₂₀N₅O₃	342.1561	0.04	0.20
Hydrocortisone	HMDB14879	[M+H]⁺	C₂₁H₃₁O₅	363.2166	4.18	0.21
Cholesterol	HMDB06740	[M+H-H₂O]⁺	C₂₇H₄₅	369.3566	0.78	1.56
Trazodone	HMDB14794	[M+H]⁺	C₁₉H₂₃ClN₅O	372.1591	2.62	1.32
Deoxycholic acid	HMDB00626	[M+H]⁺	C₂₄H₄₁O₄	393.2999	1.59	0.42
Cholic acid	HMDB00619	[M+H]⁺	C₂₄H₄₁O₅	409.2949	1.76	0.99
1-Myristoyl-sn-glycero-3- phosphocholine	HMDB10379	[M+H]⁺	C₂₂H₄₇NO₇P	468.3085	3.01	0.27
Lyso-PC(16:0)	HMDB10382	[M+H]⁺	C₂₄H₅₁NO₇P	496.3398	6.51	1.80
Lyso-PE(0:0/20:1)	HMDB11482	[M+H]⁺	C₂₅H₅₁NO₇P	508.3398	0.46	0.86
1-(9Z-octadecenoyl)-sn- glycero-3-phosphocholine	HMDB02815	[M+H]⁺	C₂₆H₅₃NO₇P	522.3560	4.46	1.58
1-Octadecanoyl-sn- glycero-3-phosphocholine	HMDB11128	[M+H]⁺	C₂₆H₅₅NO₇P	524.3711	1.53	1.46
Lyso-PAF C-18		[M+Na]⁺	C₂₆H₅₆NO₆PNa	532.3737	1.53	1.94