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Fragmentation trees for the structural characterisation of metabolites
Article first published online: 31 AUG 2012
Copyright © 2012 John Wiley & Sons, Ltd.
Rapid Communications in Mass Spectrometry
Volume 26, Issue 19, pages 2275–2286, 15 October 2012
How to Cite
Kasper, P. T., Rojas-Chertó, M., Mistrik, R., Reijmers, T., Hankemeier, T. and Vreeken, R. J. (2012), Fragmentation trees for the structural characterisation of metabolites. Rapid Commun. Mass Spectrom., 26: 2275–2286. doi: 10.1002/rcm.6340
- Issue published online: 18 AUG 2012
- Article first published online: 31 AUG 2012
- Manuscript Accepted: 2 JUL 2012
- Manuscript Revised: 29 JUN 2012
- Manuscript Received: 14 SEP 2011
Metabolite identification plays a crucial role in the interpretation of metabolomics research results. Due to its sensitivity and widespread implementation, a favourite analytical method used in metabolomics is electrospray mass spectrometry. In this paper, we demonstrate our results in attempting to incorporate the potentials of multistage mass spectrometry into the metabolite identification routine. New software tools were developed and implemented which facilitate the analysis of multistage mass spectra and allow for efficient removal of spectral artefacts. The pre-processed fragmentation patterns are saved as fragmentation trees. Fragmentation trees are characteristic of molecular structure. We demonstrate the reproducibility and robustness of the acquisition of such trees on a model compound. The specificity of fragmentation trees allows for distinguishing structural isomers, as shown on a pair of isomeric prostaglandins. This approach to the analysis of the multistage mass spectral characterisation of compounds is an important step towards formulating a generic metabolite identification method. Copyright © 2012 John Wiley & Sons, Ltd.