The 12 MS 2 raw files were converted from the .raw (Waters) standard data format to .mzml format using the MSConvert software, part of the Prote-oWizard package (version 3.0.21349, Palo Alto, CA). All .mzml were processed by MZMine 3 v0.21 beta(30) in batch mode. The mass detection was realised by keeping the noise level at 50. The ADAP chromatogram builder was used with a minimum group size of scans of 5, a group intensity threshold of 5000, a minimum highest intensity of 7500, and m/z tolerance of 0.005 (or 20 ppm). The ADAP feature resolver was used for the deconvolution step and the wavelets deconvolution algorithm was applied with the following standard settings: S/N threshold = 5, minimum feature height = 7500, coefficient/area threshold = 20, peak duration range 0.01-1 min, RT wavelet range 0.01-0.12 min. MS 2 scans were paired using an m/z tolerance range of 0.05 Da and RT tolerance range of 0.5 min. Isotopologues were grouped using 13 C isotope filter (isotopic peak grouper) algorithm with an m/z tolerance of 0.005 (or 20 ppm) and a retention time (RT) tolerance of 0.2 min and a maximum charge of 3. The peak alignment was performed using the join aligner module [m/z tolerance = 0.004 (or 10 ppm), weight for m/z = 2, weight for RT = 1, absolute RT tolerance 0.5 min]. The peak list was gap-filled with the same RT and m/z range gap filler module [m/z tolerance of 0.004 (or 10 ppm)]. The feature list was filtered using the feature filter algorithm as follow: Duration 0-3 min, data points 3-10000.