Hierarchical clustering of MS/MS spectra from the firefly metabolome identifies new lucibufagin compounds.

ABSTRACT: Metabolite identification is the greatest challenge when analysing metabolomics data, as only a small proportion of metabolite reference standards exist. Clustering MS/MS spectra is a common method to identify similar compounds, however interrogation of underlying signature fragmentation patterns within clusters can be problematic. Previously published high-resolution LC-MS/MS data from the bioluminescent beetle (Photinus pyralis) provided an opportunity to mine new specialized metabolites in the lucibufagin class, compounds important for defense against predation. We aimed to 1) provide a workflow for hierarchically clustering MS/MS spectra for metabolomics data enabling users to cluster, visualise and easily interrogate the identification of underlying cluster ion profiles, and 2) use th

SUBMITTER: Rawlinson C 

PROVIDER: S-EPMC7142086 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature