GNPS analysis

Tandem mass spectrometry molecular networks were created using the GNPS platform (http://gnps.ucsd.edu). Data were first converted to the. mzML format with MS-Convert⁵⁴. The converted files were used to generate an MS/MS molecular network using the GNPS Data Analysis workflow version release 30. The precursor and fragment ion mass tolerance were set to 0.02 Da and to a product ion tolerance of 0.02 Da. Networks were generated using four minimum matched ion fragments, a minimum cluster size of 2 and a cosine score of 0.75–0.8, depending on the experiment. The remaining parameters were kept at default. The library spectra were filtered in the same manner as the input data. All matches kept between network spectra and library spectra were required to have a score above 0.7 and at least six matched peaks. After analysis, data were opened and visualized using Cytoscape 3.8.0 software⁴².