The yeast metabolome addressed by electrospray ionization mass spectrometry: Initiation of a mass spectral library and its applications for metabolic footprinting by direct infusion mass spectrometry |
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Authors: | Jesper Højer-Pedersen Jørn Smedsgaard Jens Nielsen |
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Institution: | 1. Center for Microbial Biotechnology, Technical University of Denmark, Kongens Lyngby, Denmark 2. Systems Biology, Department of Chemical and Biological Engineering, Chalmers University of Technology, Kemiv?gen 10, 412 96, Gothenburg, Sweden
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Abstract: | Mass spectrometry (MS) has been a major driver for metabolomics, and gas chromatography (GC)-MS has been one of the primary
techniques used for microbial metabolomics. The use of liquid chromatography (LC)-MS has however been limited, but electrospray
ionization (ESI) is very well suited for ionization of microbial metabolites without any previous derivatization needed. To
address the capabilities of ESI-MS in detecting the metabolome of Saccharomyces cerevisiae, the in silico metabolome of this organism was used as a template to present a theoretical metabolome. This showed that in combination with
the specificity of MS up to 84% of the metabolites can be identified in a high mass accuracy ESI-spectrum. A total of 66 metabolites
were systematically analyzed by positive and negative ESI-MS/MS with the aim of initiating a spectral library for ESI of microbial
metabolites. This systematic analysis gave insight into the ionization and fragmentation characteristics of the different
metabolites. With this insight, a small study of metabolic footprinting with ESI-MS demonstrated that biological information
can be extracted from footprinting spectra. Statistical analysis of the footprinting data revealed discriminating ions, which
could be assigned using the in silico metabolome. By this approach metabolic footprinting can advance from a classification method that is used to derive biological
information based on guilt-by-association, to a tool for extraction of metabolic differences, which can guide new targeted
biological experiments.
Electronic supplementary material The online version of this article (doi:) contains supplementary material, which is available to authorized users. |
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Keywords: | Mass spectrometry Metabolic footprinting Saccharomyces cerevisiae Mass spectral library Metabolic marker |
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