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We develop standardized experimental and computational workflows integrating in silicoannotation tools to study consensus compound class and substructure distributions of SMs. Furthermore, we investigate thecongruence of chemotaxonomy and species phylogeny across an extended panel of 17 species.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Results<\/jats:title>\n                    <jats:p>\n                      Unique metabolite profiles were outstanding in\n                      <jats:italic>Camelina sativa, Capsella rubella, and Barbarea vulgaris<\/jats:italic>\n                      , with the largest uniqueterpenoid profile annotated in C. sativa, accounting for 33.5% and 55.6% in positive and negative ionization mode, respectively.Substructure motifs were found to overlap with compound class predictions, highlighted for triterpenoids in Camelinodae. Furthermore, dual-tissue chemotaxonomic clustering resembled relationships of\n                      <jats:italic>Brassica nigra<\/jats:italic>\n                      , B.\n                      <jats:italic>oleracea<\/jats:italic>\n                      , B.\n                      <jats:italic>carinata<\/jats:italic>\n                      , and B.\n                      <jats:italic>juncea<\/jats:italic>\n                      , and corresponding B and C subgenomes across tissues.\n                    <\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Conclusion<\/jats:title>\n                    <jats:p>We anticipate that our systematic approach can serve as a blueprint for investigating biochemical diversity in other plant lineagesand can boost the characterization of plant natural product pathways.<\/jats:p>\n                  <\/jats:sec>","DOI":"10.1007\/s11306-026-02537-y","type":"journal-article","created":{"date-parts":[[2026,9,25]],"date-time":"2026-09-25T17:57:56Z","timestamp":1790359076000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Systematic mass-spectrometry-guided metabolic fingerprinting elucidates diversity of specialized metabolites across the Brassicaceae"],"prefix":"10.1007","volume":"22","author":[{"ORCID":"https:\/\/orcid.org\/0009-0001-3220-7204","authenticated-orcid":false,"given":"Felicia C.","family":"Wolters","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tina","family":"Woldu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6777-6565","authenticated-orcid":false,"given":"M. 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