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Enhancing tandem mass spectrometry-based metabolite annotation with online chemical labeling

. 2025 Jul 26 ; 16 (1) : 6911. [epub] 20250726

Language English Country England, Great Britain Media electronic

Document type Journal Article

Grant support
TRR 261 Deutsche Forschungsgemeinschaft (German Research Foundation)

Links

PubMed 40715063
PubMed Central PMC12297239
DOI 10.1038/s41467-025-61240-z
PII: 10.1038/s41467-025-61240-z
Knihovny.cz E-resources

Metabolite identification in non-targeted mass spectrometry-based metabolomics remains a major challenge due to limited spectral library coverage and difficulties in predicting metabolite fragmentation patterns. Here, we introduce Multiplexed Chemical Metabolomics (MCheM), which employs orthogonal post-column derivatization reactions integrated into a unified mass spectrometry data framework. MCheM generates orthogonal structural information that substantially improves metabolite annotation through in silico spectrum matching and open-modification searches, offering a powerful new toolbox for the structure elucidation of unknown metabolites at scale.

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