A metabolic biosignature of early response to anti-tuberculosis treatment

BMC Infectious Diseases

Table 1 Statistically significant MFs after down selection and qualification

MF¹	Predicted formula²	Alternate formula ±10 ppm³	DB Match⁴
137.0484	C₇H₇NO₂	None	p-Aminobenzoic acid + 10
167.0591	C₈H₉NO₃	None	Pyridoxal/isopyridoxal + 10
174.0636	C₆H₁₀N₂O₄	C₈H₁₅PS	Formimino-L-glutamic acid + 1
202.1326	C₉H₁₈N₂O₃	None	Leu Ala + 8
231.1831	C₁₂ H₂₅ N O₃	None	None
246.0865	C₉H₁₄N₂O₆	Multiple	L-alpha-Aspartyl-L-hydroxyproline + 2
263.1124	C₉H₁₇N₃O₆	Multiple	Thr Gly Ser + 8
286.2374	C₁₄H₃₀N₄O₂	None	N1,N12-Diacetylspermine + 1
421.2051	C₁₉H₂₇N₅O₆	Multiple	None
496.2014	C₂₅H₂₈N₄O₇	Multiple	None
566.2683	C₂₉ H₄₈ N₂ O P₂ S₂	Multiple	None
874.3547	C₃₆ H₆₅ N₂ O₁₆ P₃	Multiple	None

¹The MF is denoted by its monoisotopic mass.
²The chemical formula was predicted based on accurate mass by molecular formula generator algorithm of Agilent MassHunter software.
³The alternate chemical formulas are within 10 ppm of the observed monoisotopic mass.
⁴The structure is the product with the closest match to the observed monoisotopic mass. The number denotes the number of structures in METLIN or HMDB databases that share the same molecular formula.

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