High Precision Measurement and Fragmentation Analysis for Metabolite Identification View Full Text


Ontology type: schema:Chapter     


Chapter Info

DATE

2011

AUTHORS

Madalina Oppermann , Nicolaie Eugen Damoc , Catharina Crone , Thomas Moehring , Helmut Muenster , Martin 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, provide evidence that the strategies selected can be successfully applied to other LC-MS based projects for plant metabolomic studies. More... »

PAGES

145-56

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/978-1-61779-594-7_10

DOI

http://dx.doi.org/10.1007/978-1-61779-594-7_10

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1007216203

PUBMED

https://www.ncbi.nlm.nih.gov/pubmed/22351176


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