The LC-QTOF-MS/MS analysis data of detected metabolites from the crude extract of Datura stramonium leaves

This data article presents the untargeted metabolite profiling of a crude extract from the leaves of Datura stramonium. The plant was collected in Johannesburg (South Africa) and the extract was prepared by firstly air-drying fresh D. stramonium leaves for one week, grinding the dry leaves into fine powder, followed by solvent extraction using a 1:1 solvent mixture of dichloromethane and methanol (v/v) to extract the compounds. The extract was concentrated at 65 °C to obtain a solid crude extract which was then stored under refrigeration at −80 °C. Qualitative tandem liquid chromatography quadrupole time of flight mass spectrometry (LC-QTOF-MS/MS) was utilized to identify compounds in the extract. The data processing revealed the presence of 76 known compounds in the crude extract from the leaves. This data article contains the m/z [M + H⁺] values, retention times and corresponding database search hit identities of the 76 compounds and the comprehensive list of m/z values detected during the LC-QTOF-MS/MS analysis.