Mass spectrometry-based metabolomics approach in the isolation of bioactive natural products

Metabolomics is a powerful tool in the analysis and identification of metabolites responsible for biological properties. Regarding natural product chemistry, it constitutes a potential strategy to streamline the classic and laborious process of isolating natural products, which often involves the re-isolation and identification of known compounds. In this contribution, we establish a mass spectrometry-based metabolomics strategy to discover compounds with larvicidal activity against Aedes aegypti. We analyse the Brazilian plant Annona crassiflora using different platforms to annotate the active compounds in different extracts/fractions of various plant parts. The MetaboAnalyst and GNPS platforms, which consider LC-MS and LC-MS/MS data, respectively, were chosen to identify compounds that differentiate active and inactive samples. Bio-guided isolation was subsequently performed to confirm compound activity. Results proved the capacity of metabolomics to predict metabolite differences between active and inactive samples using LC-MS and LC-MS/MS data. Moreover, we discuss the limitations, possibilities, and strategies to have a broad view of vast data.