For MZmine 2 parameters in PI mode, see "Plant Extract Dataset" in . For negative mode, the MS data were converted from .RAW (Thermo) standard data format to .mzXML format using the MSConvert software (v3.0.10385), part of the ProteoWizard package . The converted files were treated using the MZMine software suite v. 2.53 . The parameters were adjusted as follows: the centroid mass detector was used for mass detection with the noise level set to 1.0E4 for MS level set to 1, and to 0 for MS level set to 2. The ADAP chromatogram builder was used and set to a minimum group size of scans of 5, minimum group intensity threshold of 1.0E4, minimum highest intensity of 5.0E5, and m/z tolerance of 12 ppm . For chromatogram deconvolution, the algorithm used was the wavelets (ADAP). The intensity window S/N was used as an S/N estimator with a signal-to-noise ratio set at 10, a minimum feature height at 5.0E5, a coefficient area threshold at 50, a peak duration range from 0.02 to 0.5 min, and the RT wavelet range from 0.01 to 0.03 min. Isotopes were detected using the isotope peaks grouper with an m/z tolerance of 12 ppm, an RT tolerance of 0.01 min (absolute), the maximum charge set at 2 and the representative isotope used was the most intense.