Email RIS file
Bookmark
Report an Issue

Structure Elucidation of Unknown Metabolites in Metabolomics by Combined NMR and MS/MS Prediction [electronic resource].

Published
Washington, D.C. : United States. Dept. of Energy, 2018.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy
Physical Description
Article numbers 8 : digital, PDF file
Additional Creators
Pacific Northwest National Laboratory (U.S.), United States. Department of Energy, and United States. Department of Energy. Office of Scientific and Technical Information
Access Online

Availability

I Want It
I Want It

Finding items...

Restrictions on Access
Free-to-read Unrestricted online access
Summary
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.
Report Numbers
E 1.99:pnnl-sa--129343
pnnl-sa--129343
Subject(s)
Other Subject(s)
Note
Published through SciTech Connect.
01/17/2018.
"pnnl-sa--129343"
"49679"
Metabolites 8 1 ISSN 2218-1989; METALU AM
Rene M. Boiteau; David W. Hoyt; Carrie D. Nicora; Hannah A. Kinmonth-Schultz; Joy K. Ward; Kerem Bingol.
Funding Information
AC05-76RL01830
View MARC record | catkey: 23775681