Staff Publications

Staff Publications

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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.

    Full text documents are added when available. The database is updated daily and currently holds about 240,000 items, of which 72,000 in open access.

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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.
DOI http://dx.doi.org/10.1007/s11306-011-0363-7
Department(s) Biochemistry
Laboratory of Plant Physiology
AFSG Staff Departments (FBR)
PRI BIOS Applied Metabolic Systems
EPS
VLAG
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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