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    'Staff publications' is the digital repository of Wageningen University & Research

    'Staff publications' contains references to publications authored by Wageningen University staff from 1976 onward.

    Publications authored by the staff of the Research Institutes are available from 1995 onwards.

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Record number 411056
Title Spectral trees as a robust annotation tool in LC–MS based metabolomics
Author(s) Hooft, J.J.J. van der; Vervoort, J.J.M.; Bino, R.J.; Vos, C.H. de
Source Metabolomics 8 (2012)4. - ISSN 1573-3882 - p. 691 - 703.
Department(s) Biochemistry
Laboratory of Plant Physiology
AFSG Staff Departments (FBR)
PRI BIOS Applied Metabolic Systems
Publication type Refereed Article in a scientific journal
Publication year 2012
Keyword(s) orbitrap mass-spectrometry - liquid-chromatography - tomato fruit - secondary metabolites - phenolic-compounds - brassica-rapa - hplc-dad - identification - flavonoids - arabidopsis
Abstract The identification of large series of metabolites detectable by mass spectrometry (MS) in crude extracts is a challenging task. In order to test and apply the so-called multistage mass spectrometry (MS n ) spectral tree approach as tool in metabolite identification in complex sample extracts, we firstly performed liquid chromatography (LC) with online electrospray ionization (ESI)–MS n , using crude extracts from both tomato fruit and Arabidopsis leaf. Secondly, the extracts were automatically fractionated by a NanoMate LC-fraction collector/injection robot (Advion) and selected LC-fractions were subsequently analyzed using nanospray-direct infusion to generate offline in-depth MS n spectral trees at high mass resolution. Characterization and subsequent annotation of metabolites was achieved by detailed analysis of the MS n spectral trees, thereby focusing on two major plant secondary metabolite classes: phenolics and glucosinolates. Following this approach, we were able to discriminate all selected flavonoid glycosides, based on their unique MS n fragmentation patterns in either negative or positive ionization mode. As a proof of principle, we report here 127 annotated metabolites in the tomato and Arabidopsis extracts, including 21 novel metabolites. Our results indicate that online LC–MS n fragmentation in combination with databases of in-depth spectral trees generated offline can provide a fast and reliable characterization and annotation of metabolites present in complex crude extracts such as those from plants.
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