High precision measurement and fragmentation analysis for metabolite identification

Methods in Molecular Biology
Madalina OppermannMartin Hornshaw

Abstract

The degree of precision in measuring accurate masses in LC MS/MS-based metabolomics experiments is a determinant in the successful identification of the metabolites present in the original extract. Using the methods described here, complex broccoli extracts containing hundreds of small-molecule compounds (mass range 100-1,400 Da) can be profiled at resolutions up to 100,000 (full width half maximum, FWHM), useful for accurate and sensitive relative quantification experiments. Using external instrument calibration, analyte masses can be measured with high (sub-ppm to a maximum of 2 ppm) accuracy, leading to compound identifications based on elemental composition analysis. Unambiguous identification of four analytes (citric acid, chlorogenic acid, phenylalanine, and UDP-D: -glucose) is used to validate the performance of the different MS/MS fragmentation regimes. Identifications are carried out either via resonance excitation collision induced dissociation (CID) or via higher energy collision dissociation (HCD) experiments, and validated by infrared multiphoton dissociation (IRMPD) fragmentation of standards. Such results, obtained on both hybrid and non-hybrid systems from metabolite profiling and identification experiments, pro...Continue Reading

Citations

Feb 4, 2014·BMC Infectious Diseases·Sebabrata MahapatraJohn T Belisle
Apr 30, 2016·International Journal of Molecular Sciences·Ina Aretz, David Meierhofer
Oct 25, 2013·Proteomics·Roman FischerBenedikt M Kessler
Nov 30, 2013·Mass Spectrometry Reviews·Christophe JunotFrançois Bécher

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