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

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 wi...

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Bibliographic Details
Published in:Scientific reports 2020-04, Vol.10 (1), p.6043-6043, Article 6043
Main Authors: Rawlinson, Catherine, Jones, Darcy, Rakshit, Suman, Meka, Shiv, Moffat, Caroline S., Moolhuijzen, Paula
Format: Article
Language:English
Subjects:
101/58
631/1647/296
631/1647/320
631/1647/794
Animals
Chromatography, Liquid - methods
Cluster Analysis
Fireflies - metabolism
Hemolymph
Hemolymph - metabolism
Humanities and Social Sciences
Metabolites
Metabolomics
Metabolomics - methods
multidisciplinary
Photinus pyralis
Predation
Questioning
Science
Science (multidisciplinary)
Steroids - metabolism
Tandem Mass Spectrometry
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Summary: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 the workflow to identify key fragmentation patterns for lucibufagins in the hemolymph of P. pyralis . Features were aligned to their respective MS/MS spectra, then product ions were dynamically binned and resulting spectra were hierarchically clustered and grouped based on a cutoff distance threshold. Using the simplified visualization and the interrogation of cluster ion tables the number of lucibufagins was expanded from 17 to a total of 29.
ISSN:2045-2322
2045-2322
DOI:10.1038/s41598-020-63036-1