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Methods for structural characterisation of Quillaja saponins by electrospray ionisation ion trap multiple-stage mass spectrometry

Bankefors, Johan (2008). Methods for structural characterisation of Quillaja saponins by electrospray ionisation ion trap multiple-stage mass spectrometry. Diss. (sammanfattning/summary) Uppsala : Sveriges lantbruksuniv., Acta Universitatis agriculturae Sueciae, 1652-6880 ; 2008:44
ISBN 978-91-85913-77-0
[Doctoral thesis]

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Abstract

This thesis describes methods for structural classification of Quillaja saponins based on high performance liquid chromatography hyphenated electrospray ionisation ion trap multiple-stage mass spectrometry, in combination with multivariate analysis. Quillaja saponins from the chromatographic fractions QH-A, QH-B, and QH-C as well as crude bark extract have been investigated. MS1-MS3 spectra in positive ion mode were analysed by multivariate methods such as PCA and PLS-DA. Fragmentation of saponins generally results in loss of fragments from the precursor ion. The essential part of the reported method is the referencing of mass spectral data that allows for comparison of structural features between saponin components based on multiple stage mass spectra. Peaks in the referenced spectra obtain a correlation to loss of common structural elements. The multivariate methods captured the variance corresponding to the common structural elements. Thus, the obtained models have the ability to predict new structures that share the common structural elements. In total 12 new saponin structures have been proposed based on ESI-IT-MSn measurements. In these investigations the reported multivariate method was helpful since the generated structural predictions solved either the full saponin structure or parts of it. The reported multivariate method is in compliance to HPLC on-line coupled MSn data and thus provides a rapid method for screening of saponins in either biologic or chromatographic fractions. Further, a chromatographic method suitable for metabolic fingerprinting of saponins is reported.

Authors/Creators:Bankefors, Johan
Title:Methods for structural characterisation of Quillaja saponins by electrospray ionisation ion trap multiple-stage mass spectrometry
Year of publishing :2008
Volume:2008:44
Number of Pages:59
Papers/manuscripts:
NumberReferences
ALLI. "Structural classification of Quillaja saponins by electrospray ionization ion trap multiple-stage mass spectrometry in combination with multivariate analysis" Johan Bankefors, Lars I. Nord, Lennart Kenne. Published in Chemometrics and intelligent laboratory systems II. "Structural classification of fatty acyl substituted Quillaja saponins by electrospray ionization ion trap multiple-stage mass spectrometry in combination with multivariate analysis" Johan Bankefors, Lars I. Nord, Lennart Kenne. Submitted manuscript, Rapid communications mass spectrometry. III. "Metabolic fingerprinting of Quillaja saponaria Molina saponins obtained from a bark extract studied by high-performance liquid chromatography - mass spectrometry" Johan Bankefors, Lars I. Nord, Lennart Kenne. In manuscript form. IV. "Profiling of Quillaja saponaria Molina saponins by electrospray ionization ion trap multiple-stage mass spectrometry and multivariate analysis" Johan Bankefors, Lars I. Nord, Lennart Kenne. In manuscript form.
Place of Publication:Uppsala
ISBN for printed version:978-91-85913-77-0
ISSN:1652-6880
Language:English
Publication Type:Doctoral thesis
Full Text Status:Public
Agrovoc terms:saponins, adjuvants, chemical structure, ionization, mass spectrometry, statistical methods
Keywords:electrospray ionization ion trap multiple-stage mass spectrometry, Quillaja saponins, oligosaccharide sequencing, structural determination, PCA, PLS-DA.
URN:NBN:urn:nbn:se:slu:epsilon-2242
Permanent URL:
http://urn.kb.se/resolve?urn=urn:nbn:se:slu:epsilon-2242
ID Code:1764
Department:(NL, NJ) > Dept. of Chemistry (until 131231)
Deposited By: Johan Bankefors
Deposited On:09 May 2008 00:00
Metadata Last Modified:02 Dec 2014 10:14

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