A computational and experimental study of the fragmentation of L-leucine, L-isoleucine and L-allo-isoleucine under collision-induced dissociation tandem mass spectrometry.

Candy Jiang, Christopher J Arthur, Paul J Gates*

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)peer-review

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Abstract

The isomeric amino acids L-leucine, L-isoleucine and L-allo-isoleucine, are essential to many vital biological processes and are therefore of interest to the fields of metabolomics and proteomics. Their discrimination can be problematic however due to their isomeric natue. This study demonstrates a systematic investigation of the fragmentations of L-leucine, L-isoleucine and L-allo-isoleucine in combination with a thorough theoretical rationalisation. Collision induced dissociation (CID) tandem mass spectra (MS/MS) of all three amino acids were collected under a range of different collisions energies to identify spontaneous and sequential fragmentation processes. We demonstrate that the three structural isomers can be distinguished by their CID MS/MS spectra, and the additional computational modelling is used to rationalise these differences.
Original languageEnglish
Pages (from-to)6632-6638
Number of pages7
JournalAnalyst
Volume2020
Early online date6 Aug 2020
DOIs
Publication statusPublished - 12 Oct 2020

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