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 399944
Title Polyphenol Identification Based on Systematic and Robust High-Resolution Accurate Mass Spectroscopy Fragmentation
Author(s) Hooft, J.J.J. van der; Vervoort, J.J.M.; Bino, R.J.; Beekwilder, M.J.; Vos, R.C.H. de
Source Analytical Chemistry 83 (2011)1. - ISSN 0003-2700 - p. 409 - 416.
DOI https://doi.org/10.1021/ac102546x
Department(s) Biochemistry
Laboratory of Plant Physiology
PRI Management
PRI BIOS Applied Metabolic Systems
EPS
VLAG
Publication type Refereed Article in a scientific journal
Publication year 2011
Keyword(s) performance liquid-chromatography - negative electrospray-ionization - collision-induced dissociation - nuclear-magnetic-resonance - flavonoid glycosides - phenolic-compounds - structural-characterization - plant metabolomics - o-glycosides - msn
Abstract High-mass resolution multi-stage mass spectrometry (MSn) fragmentation was tested for differentiation and identification of metabolites, using a series of 121 polyphenolic molecules. The MSn fragmentation approach is based on the systematic breakdown of compounds, forming a so-called spectral tree. A chip-based nanoelectrospray ionization source was used combined with an ion-trap, providing reproducible fragmentation, and accurate mass read-out in an Orbitrap Fourier transform (FT) MS enabling rapid assignment of elemental formulas to the molecular ions and all fragment ions derived thereof. The used protocol resulted in reproducible MSn fragmentation trees up to MS5. Obtained results were stable over a 5 month time period, a concentration change of 100-fold, and small changes in normalized collision energy, which is key to metabolite annotation and helpful in structure and substructure elucidation. Differences in the hydroxylation and methoxylation patterns of polyphenolic core structures were found to be reflected by the differential fragmentation of the entire molecule, while variation in a glycosylation site displayed reproducible differences in the relative intensities of fragments originating from the same aglycone fragment ion. Accurate MSn-based spectral tree data are therefore a powerful tool to distinguish metabolites with similar elemental formula, thereby assisting compound identification in complex biological samples such as crude plant extracts.
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