Supplementary material to manuscript: Systematic mass spectrometry-guided metabolic fingerprinting elucidates diversity of specialized metabolites across the Brassicaceae

S1: Instrument settings and mass exclusion list for LC-MS/MS in positive and negative ionization mode S2: mzmine 4.8.5 batchfile in XML format, including all settings for feature extraction and alignment S3: MS2LDA analysis: config file and full results in positive and negative ionization mode S4: HTML summaries of computed consensus annotations across SIRIUS v6.1.0, MS2Query v1.0 and Dreams v1.0 against the MassSpecGym library S5: Raw and filtered aligned mass features across two batches, including 17 species (leaf and root), using MSCluster. All intermediate files are provided S6: Complete annotation table, including all annotation levels (SIRIUS v6.1.0, MS2Query v1.0 and Dreams v1.0 against the MassSpecGym library, GNPS library matches, Mass2Motifs, total abundance per sample, taxonomic levels, featured) and fully annotated GNPS2 FBMN.