Abstract
Compound identification in mass spectrometry based metabolomics can be a problem but sometimes the problem seems to be presented in an over complicated way. The current review focuses on metazoans where the range of metabolites is more restricted than for example in plants. The focus is on liquid chromatography with high resolution mass spectrometry where it is proposed that most of the problems in compound identification relate to structural isomers rather than to isobaric compounds. Thus many of the problems faced relate to separation of isomers, which is usually required even if fragmentation is used to support structural identification. Many papers report the use of MS/MS or MS2 as an adjunct to the identification of known metabolites but there a few examples in metabolomics studies of metazoans of complete structure elucidation of novel metabolites or metabolites where no authentic standards are available for comparison.
Highlights
This article examines the application of liquid chromatography the electron impact ionisation spectra produced by Gas chromatography mass spectrometry (GC-MS) provide a high resolution mass spectrometry (LCHRMS) in metabolomic complex fingerprint which, when matched against library spectra, can profiling in relation to metabolite identification
On metabolomics in metazoans since the issues with regard to The limitation of GC-MS is that there are a large number of identification are different to the issues with regard metabolite compounds within metabolomes which are not volatile or are unstable identification in plants and microbes, but not necessarily simpler
Identification of metabolites can be a problem in mass spectrometry based metabolomics [1,2,3,4,5,6,7] but sometimes the issue is made to seem more difficult than it is
Summary
This article examines the application of liquid chromatography the electron impact ionisation spectra produced by GC-MS provide a high resolution mass spectrometry (LCHRMS) in metabolomic complex fingerprint which, when matched against library spectra, can profiling in relation to metabolite identification. Some research groups have set up more specific biomarker screens based on low resolution tandem mass spectrometry where a large number of standard compounds have been used to standardise the methods [8-13]. Metal ions are generally not covalently bound to organic molecules, there are obviously some exceptions, they can contribute adducts to mass spectrometric data To keep it simple, for the purposes of this short review, it is a safe bet that the vast majority of compounds occurring in a biological system contain H,C,O,N,P,S, in that order of frequency of occurrence. Xenobiotics can confound this view but their occurrence is often idiosyncratic and they would not be picked up as a significant difference between a treated and control group unless for instance, a drug treatment regimen was being studied
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