Structure Elucidation of Unknown Metabolites in Metabolomics by Combined NMR and MS/MS Prediction

Boiteau, Rene M.; Hoyt, David W.; Nicora, Carrie D.; Kinmonth-Schultz, Hannah A.; Ward, Joy K.; Bingol, Kerem

doi:10.3390/metabo8010008

Structure Elucidation of Unknown Metabolites in Metabolomics by Combined NMR and MS/MS Prediction

Journal Article · Tue Jan 16 23:00:00 EST 2018 · Metabolites

DOI:https://doi.org/10.3390/metabo8010008· OSTI ID:1421319

Boiteau, Rene M. ^[1]; Hoyt, David W. ^[1]; Nicora, Carrie D. ^[1]; Kinmonth-Schultz, Hannah A. ^[2]; Ward, Joy K. ^[2]; ^[1]

Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Univ. of Kansas, Lawrence, KS (United States)

Here, we introduce a cheminformatics approach that combines highly selective and orthogonal structure elucidation parameters; accurate mass, MS/MS (MS²), and NMR in a single analysis platform to accurately identify unknown metabolites in untargeted studies. The approach starts with an unknown LC-MS feature, and then combines the experimental MS/MS and NMR information of the unknown to effectively filter the false positive candidate structures based on their predicted MS/MS and NMR spectra. We demonstrate the approach on a model mixture and then we identify an uncatalogued secondary metabolite in Arabidopsis thaliana. The NMR/MS² approach is well suited for discovery of new metabolites in plant extracts, microbes, soils, dissolved organic matter, food extracts, biofuels, and biomedical samples, facilitating the identification of metabolites that are not present in experimental NMR and MS metabolomics databases.

View Accepted Manuscript (DOE)

Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States). Environmental Molecular Sciences Laboratory (EMSL)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 1421319

Report Number(s):: PNNL-SA--129343; 49679

Journal Information:: Metabolites, Journal Name: Metabolites Journal Issue: 1 Vol. 8; ISSN 2218-1989; ISSN METALU

Publisher:: MDPICopyright Statement

Country of Publication:: United States

Language:: English

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