. 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 II.

Repeatibility (RSD) of relative ion abundances of SRM 1950 metabolites from Orbitrap data (these metabolites were consistently found in both conventional analyses: Orbitrap and Q-TOF mass spectrometers).

Metabolite	HMDB ID	Precursor Type	Precursor Formula	Precursor m/z	RA (%)	RSD (%)
Phthalic anhydride		[M+H]⁺	C₈H₅O₃	149.0233		-
Methionine	HMDB00696	[M+H]⁺	C₅H₁₂NO₂S	150.0583	0.28	20.47
Carnitine	HMDB14721	[M+H]⁺	C₇H₁₆NO₃	162.1125	0.44	0.97
Phenylalanine	HMDB00159	[M+H]⁺	C₉H₁₂NO₂	166.0863	3.75	5.80
Diphenylamine	HMDB32562	[M+H]⁺	C₁₂H₁₂N	170.0964	0.52	0.39
Arginine	HMDB00517	[M+H]⁺	C₆H₁₅N₄O₂	175.1190	0.01	-
Tyrosine	HMDB00158	[M+H]⁺	C₉H₁₂NO₃	182.0817	2.31	1.50
Ecgonine	HMDB06548	[M+H]⁺	C₉H₁₆NO₃	186.1125	0.01	7.25
L-Tryptophan	HMDB30396	[M+H]⁺	C₁₁H₁₃N₂O₂	205.0791	1.27	1.39
Indole-3-lactic acid	HMDB00671	[M+H]⁺	C₁₁H₁₂NO₃	206.0812	0.02	2.99
L-Kynurenine	HMDB00684	[M+H]⁺	C₁₀H₁₃N₂O₃	209.0921	0.04	0.15
Pantothenic acid	HMDB00210	[M+H]⁺	C₉H₁₈NO₅	220.1179	0.03	31.41
Leu-Pro		[M+H-H₂O]⁺	C₁₁H₁₉N₂O₂	211.1441	0.07	41.53
Atenolol	HMDB01924	[M+H]⁺	C₁₄H₂₃N₂O₃	267.1767	0.20	0.07
Glu-Met		[M+H]⁺	C₁₀H₁₉N₂O₅S	279.1009	0.02	1.25
9-Octadecenamide, (Z)-	HMDB02117	[M+H]⁺	C₁₈H₃₆NO	282.2791	0.16	7.61
Retinol	HMDB00305	[M+H-H₂O]⁺	C₂₀H₂₉	269.2264	0.90	1.56
p-hydroxybenzoylecgonine		[M+H]⁺	C₁₆H₂₀NO₅	306.1336	0.04	15.57
Ranitidine	HMDB01930	[M+H]⁺	C₁₃H₂₃N₄O₃S	315.1485	0.01	13.05
Trp-Asn		[M+H]⁺	C₁₅H₁₉N₄O₄	319.1401	0.02	32.93
Citalopram	HMDB05038	[M+H]⁺	C₂₀H₂₂FN₂O	325.1711	0.08	-
Trp-Glu		[M+H-H₂O]⁺	C₁₆H₁₈N₃O₄	316.1292	0.02	6.05
Phe-Trp		[M+H]⁺	C₂₀H₂₂N₃O₃	352.1656	0.31	3.73
Hydrocortisone	HMDB14879	[M+H]⁺	C₂₁H₃₁O₅	363.2166	0.51	-
Cholic acid	HMDB00619	[M+H]⁺	C₂₄H₄₁O₅	409.2949	0.29	33.01
Glycodeoxycholic acid	HMDB00631	[M+H]⁺	C₂₆H₄₄NO₅	450.3214	0.27	4.91
1-Myristoyl-sn-glycero-3- phosphocholine	HMDB10379	[M+H]⁺	C₂₂H₄₇NO₇P	468.3085	3.23	4.74
1-(1Z-hexadecenyl)-sn- glycero-3-phosphocholine		[M+H]⁺	C₂₄H₅₁NO₆P	480.3449	3.38	-
1-Octadecanoyl-sn-glycero- 3-phosphoethanolamine		[M+Na]⁺	C₂₃H₄₈NO₇PNa	504.3061	0.10	35.71
Lyso-PC(16:0)	HMDB10382	[M+H]⁺	C₂₄H₅₁NO₇P	496.3398	33.18	0.08
1-Eicosatrienoyl-sn-glycero- 3-phosphoethanolamine		[M+H]⁺	C₂₅H₄₇NO₇P	504.3085	0.10	3.56
Lyso-PE(0:0/20:1)	HMDB11482	[M+H]⁺	C₂₅H₅₁NO₇P	508.3398		3.11
1-(9Z-octadecenoyl)-sn- glycero-3-phosphocholine	HMDB02815	[M+H]⁺	C₂₆H₅₃NO₇P	522.356	16.65	3.88
1-Octadecanoyl-sn-glycero- 3-phosphocholine	HMDB11128	[M+H]⁺	C₂₆H₅₅NO₇P	524.3711	14.96	3.12
1-nonadecanoyl-sn-glycero- 3-phosphocholine		[M+H]⁺	C₂₇H₅₇NO₇P	538.3867	1.73	2.96