15N-Cholamine - A smart isotope tag for combining NMR- and MS-based metabolite profiling

Fariba Tayyari, G. A.Nagana Gowda, Haiwei Gu, Daniel Raftery

Research output: Contribution to journalArticle

47 Scopus citations

Abstract

Recently, the enhanced resolution and sensitivity offered by chemoselective isotope tags have enabled new and enhanced methods for detecting hundreds of quantifiable metabolites in biofluids using nuclear magnetic resonance (NMR) spectroscopy or mass spectrometry. However, the inability to effectively detect the same metabolites using both complementary analytical techniques has hindered the correlation of data derived from the two powerful platforms and thereby the maximization of their combined strengths for applications such as biomarker discovery and the identification of unknown metabolites. With the goal of alleviating this bottleneck, we describe a smart isotope tag, 15N-cholamine, which possesses two important properties: an NMR sensitive isotope and a permanent charge for MS sensitivity. Using this tag, we demonstrate the detection of carboxyl group containing metabolites in both human serum and urine. By combining the individual strengths of the 15N label and permanent charge, the smart isotope tag facilitates effective detection of the carboxyl-containing metabolome by both analytical methods. This study demonstrates a unique approach to exploit the combined strength of MS and NMR in the field of metabolomics.

Original languageEnglish (US)
Pages (from-to)8715-8721
Number of pages7
JournalAnalytical chemistry
Volume85
Issue number18
DOIs
StatePublished - Sep 17 2013
Externally publishedYes

ASJC Scopus subject areas

  • Analytical Chemistry

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