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2015 ; 87
(7
): 3864-70
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Metabolomics beyond spectroscopic databases: a combined MS/NMR strategy for the
rapid identification of new metabolites in complex mixtures
#MMPMID25674812
Bingol K
; Bruschweiler-Li L
; Yu C
; Somogyi A
; Zhang F
; Brüschweiler R
Anal Chem
2015[Apr]; 87
(7
): 3864-70
PMID25674812
show ga
A novel strategy is introduced that combines high-resolution mass spectrometry
(MS) with NMR for the identification of unknown components in complex metabolite
mixtures encountered in metabolomics. The approach first identifies the chemical
formulas of the mixture components from accurate masses by MS and then generates
all feasible structures (structural manifold) that are consistent with these
chemical formulas. Next, NMR spectra of each member of the structural manifold
are predicted and compared with the experimental NMR spectra in order to identify
the molecular structures that match the information obtained from both the MS and
NMR techniques. This combined MS/NMR approach was applied to Escherichia coli
extract, where the approach correctly identified a wide range of different types
of metabolites, including amino acids, nucleic acids, polyamines, nucleosides,
and carbohydrate conjugates. This makes this approach, which is termed SUMMIT
MS/NMR, well suited for high-throughput applications for the discovery of new
metabolites in biological and biomedical mixtures, overcoming the need of
experimental MS and NMR metabolite databases.