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Metabolites 2018, 8(1), 8; https://doi.org/10.3390/metabo8010008

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

1
Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, WA 99354, USA
2
Department of Ecology and Evolutionary Biology, University of Kansas, Lawrence, KS 66045, USA
*
Author to whom correspondence should be addressed.
Received: 28 December 2017 / Revised: 13 January 2018 / Accepted: 13 January 2018 / Published: 17 January 2018
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Abstract

We introduce a cheminformatics approach that combines highly selective and orthogonal structure elucidation parameters; accurate mass, MS/MS (MS2), and NMR into 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 out 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 to the 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 Full-Text
Keywords: metabolomics; metabolite identification; hybrid MS/NMR method; in silico fragmentation; chemical shift prediction; Arabidopsis thaliana metabolome metabolomics; metabolite identification; hybrid MS/NMR method; in silico fragmentation; chemical shift prediction; Arabidopsis thaliana metabolome
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Boiteau, R.M.; Hoyt, D.W.; Nicora, C.D.; Kinmonth-Schultz, H.A.; Ward, J.K.; Bingol, K. Structure Elucidation of Unknown Metabolites in Metabolomics by Combined NMR and MS/MS Prediction. Metabolites 2018, 8, 8.

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