Metabolic profiles in community-acquired pneumonia: developing assessment tools for disease severity

Table 2 Fifteen metabolites discriminating CAP from controls in the discovery cohort

Metabolite/pathway	ESI mode	Mass (m/z)	RT (min)	VIP	FDR	FC^a	CV%^b
Sphingolipid metabolism
Phytosphingosine	Pos	318.3003	3.7428	5.1690	2.99×10^–18	0.2005	8.45
Sphinganine	Pos	302.3054	3.7117	3.5729	3.74×10^–12	0.2276	10.90
Palmitoyl sphingomyelin (SM(d18:1/16:0))	Pos	703.5754	5.9542	4.2044	1.31×10^–5	1.6366	29.79
Arginine and proline metabolism
Creatine	Pos	132.0773	9.4855	2.6225	8.71×10^–4	1.6254	9.13
l-Arginine	Pos	175.1195	11.6748	3.6558	1.18×10^–6	1.3980	5.83
Pyruvate metabolism
Lactate	Neg	89.0239	6.9559	3.4407	1.04×10^–3	1.3259	5.50
Inositol phosphate metabolism
Myoinositol	Neg	179.0561	8.2464	3.8451	6.54×10^–5	1.4138	6.81
2-Hydroxy-3-methylbutyric acid	Neg	117.0557	4.7190	3. 6752	1.63×10^–6	2.0376	18.88
Other metabolisms
4-Hydroxybenzenesulfonic acid	Neg	172.9914	0.7999	4.6749	1.19×10^–4	0.3932	3.19
Methoxyacetic acid	Neg	89.0239	6.9220	3.4407	1.04×10^–3	1.3259	5.50
Ketoleucine	Neg	129.0552	2.4610	6.8758	2.65×10^–3	0.8778	7.01
l-Acetylcarnitine	Pos	204.1230	8.3173	3.9173	2.91×10^–5	2.1304	27.89
Glycerophosphocholine	Pos	258.1101	10.8398	11.0112	6.98×10^–7	0.2979	24.21
DHEA-S	Neg	367.1579	0.9317	3.6010	7.68×10^–5	0.5623	4.65
p-Cresol sulfate	Neg	187.0065	0.7839	9.9153	1.18×10^–2	0.5306	3.54

CAP community-acquired pneumonia, ESI election spray ionization, RT retention time, VIP variable importance in the projection, FDR false discovery rate, FC fold change, CV coefficient of variation, Pos positive, Neg negative, DHEA-S dehydroepiandrosterone sulfate
^aRatio of relative high intensity present in CAP patients to controls
^bCV% for quality control sample

ISSN: 1364-8535