Bzn in vivo derived metabolites arising after 20 µM Bzn treatment of T. cruzi epimastigotes.

Ions detected from 20 µM Bzn treated parasites (cBt samples) and with low or no abundance in control samples (cBc, cTc, medium and solvent samples) are listed, retrieved from filtered or raw data. RT: retention time. m/zc: m/z values corrected for proton gain or loss (m/zc = observed m/z ± 1.007276). IS: Ionization state. 1, 2 and 3 refer to mono, di and tri charged ions respectively, from positive or negative ESI modes. Ionization was manually confirmed for all the listed metabolites, examining the m/z values of the 13C related isotopic peaks. Relative isotope abundance: values from isotopic peaks were retrieved from filtered data or raw data. Proposed formula: most formulae were retrieved from BznMet database proposed metabolites. Some formulae were predicted using m/z data with IDEOM and rCDK [67]. Mass error (ppm): [(m/z(observed)-m/z(exact))/m/z(exact)]*1E+6. Mean cBt: the mean peak intensity value for each ion in the corresponding study group (cBt). Proposed metabolites: proposed metabolites for each ion are listed with complete names or with short assigned names which include some selected features of the metabolites. der.: derivative. Complete IUPAC names and SMILES codes are included on File S1 “Targeted sheet”. All intensity values from raw data were retrieved manually (File S3). Metabolite number: numbers were assigned for cross referencing.*34S isotopic peaks were not resolved from the 13CII peaks in these metabolites.