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Table 1 Statistically significant MFs after down selection and qualification

From: A metabolic biosignature of early response to anti-tuberculosis treatment

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
  1. 1The MF is denoted by its monoisotopic mass.
  2. 2The chemical formula was predicted based on accurate mass by molecular formula generator algorithm of Agilent MassHunter software.
  3. 3The alternate chemical formulas are within 10 ppm of the observed monoisotopic mass.
  4. 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.