. 2015 Jan 20;128(2):159–168. doi: 10.4103/0366-6999.149188

Table 2.

Details of the 12 metabolites best describing the variation between patients with active TB and the controls

Metabolite	Preferred adducts	Molecular weight (m/z)*	P	Retention time	Molecular formula^†	Trend (O/T)^‡
Palmitic acid	M + NH4	274.274	0.000053	6.17544	C₁₆H₃₂O₂	↓
LysoPC (16:0)	M + H	496.339	0.000765	7.5063	C₂₄H₅₀NO₇P	↓
LysoPC (18:0)	M + Na	546.352	0.001066	8.6785	C₂₆H₅₄NO₇P	↓
3D, 7D, 11D-phytanic acid	M + NH4	330.336	0.000654	7.3454	C₂₀H₄₀O₂	↓
Behenic acid	M + NH4	358.367	0.000954	7.92855	C₂₂H₄₄O₂	↓
Phytal	M + NH4	312.329	0.002911	7.35257	C₂₀H₃₈O	↓
Threoninyl-γ-glutamate	M + H	248.124	0.000097	5.66712	C₉H₁₇N₃O₅	↓
Kynurenine	M + NH4	341.24	0.003481	4.80868	C₁₀H₁₂N₂O₃	↑
Quinolinic acid	M + H	565.283	0.002253	4.46054	C₇H₅NO₄	↑
Presqualene diphosphate	M + Na	609.31	0.001955	4.49312	C₃₀H₅₂O₇P₂	↑
LysoPC (P-18:1 (9Z))	M + H	506.36	0.000501	8.67014	C₂₆H₅₂NO₆P	↓
LysoPC (P-16:0)	M + H	480.344	0.000851	7.82707	C₂₄H₅₀NO₆P	↓

*Molecular weight (m/z) is denoted by its monoisotopic mass, ^†The chemical formulas were predicted based on accurate mass by using the molecular formula generator algorithm of Mass Frontier 6.0 software (Thermo Fisher Scientific), ^‡The trend of marker levels in the active TB group. ↑ and ↓ indicate increased and decreased levels, respectively, compared with the healthy group. TB: Tuberculosis; LysoPC: Lysophosphatidylcholine.