Metabolic profiling of Metternichia macrocalyx and Metternichia principis (Solanaceae) using LC-ESI-Q-TOF-MS/MS data in molecular networking and chemometric analysis

The ecologically and floristically contrasting Brazilian Caatinga and Atlantic Forest biomes have been underexplored phytochemically. Evidence from studies based on univariate and multivariate environmental, phenological, morphometric and palynological data recognised Metternichia macrocalyx and Metternichia principis as two distinct species rather than mere varieties, each inhabiting one of these biomes, a view only revised in 2023, although there is no chemical data to corroborate this information. Therefore, we isolated two major compounds from M. macrocalyx and performed a metabolic profile study of M. macrocalyx and M. principis by LC-ESI-MS/MS. The data were processed in MS-DIAL with libraries from GNPS, Massbank, MassbankEU and Respect, and a molecular network was generated that led to the annotation of 49 compounds from these species. Finally, the data underwent to principal component analysis to show the main differences and similarities between the metabolic profiles, which were relevant only for taxonomic delimitation of the genus.