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

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...

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Bibliographic Details
Published in:Analyst (London) 2020-10, Vol.145 (20), p.6632-6638
Main Authors: Jiang, Candy, Arthur, Christopher J, Gates, Paul J
Format: Article
Language:English
Subjects:
Amino Acids
Biological activity
Dissociative Disorders
Fragmentation
Humans
Ions
Isoleucine
Isomers
Leucine
Mass spectra
Mass spectrometry
Proteomics
Tandem Mass Spectrometry
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Summary: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 collision 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 additional computational modelling is used to rationalise these differences.
ISSN:0003-2654
1364-5528
DOI:10.1039/d0an00778a