Author： Boiteau Rene M. Hoyt David W. Nicora Carrie D. Kinmonth-Schultz Hannah A. Ward Joy K. Bingol Kerem
Publisher： MDPI
E-ISSN： 2218-1989|8|1|8-8
ISSN： 2218-1989
Source： Metabolites, Vol.8, Iss.1, 2018-01, pp. : 8-8
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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
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