Format

Send to

Choose Destination
Metabolites. 2018 Jan 17;8(1). pii: E8. doi: 10.3390/metabo8010008.

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

Author information

1
Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, WA 99354, USA. rene.boiteau@pnnl.gov.
2
Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, WA 99354, USA. david.hoyt@pnnl.gov.
3
Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, WA 99354, USA. carrie.nicora@pnnl.gov.
4
Department of Ecology and Evolutionary Biology, University of Kansas, Lawrence, KS 66045, USA. hkinmonth@ku.edu.
5
Department of Ecology and Evolutionary Biology, University of Kansas, Lawrence, KS 66045, USA. joyward@ku.edu.
6
Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, WA 99354, USA. kerem.bingol@pnnl.gov.

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.

KEYWORDS:

Arabidopsis thaliana metabolome; chemical shift prediction; hybrid MS/NMR method; in silico fragmentation; metabolite identification; metabolomics

Supplemental Content

Full text links

Icon for Multidisciplinary Digital Publishing Institute (MDPI) Icon for PubMed Central
Loading ...
Support Center