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Structural classification of Quillaja saponins by electrospray ionisation ion trap multiple-stage mass spectrometry in combination with multivariate analysis

Bankefors, Johan (2006). Structural classification of Quillaja saponins by electrospray ionisation ion trap multiple-stage mass spectrometry in combination with multivariate analysis. Uppsala : Sveriges lantbruksuniv.
ISBN 91-576-7181-8
[Licentiate thesis]

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Abstract

This thesis describes methods for structural classification of Quillaja saponins with electrospray ionisation ion trap multiple-stage mass spectrometry, in combination with multivariate analysis. The mass spectrometry method was optimised by the use of design of experiments. 47 of previously reported Quillaja saponins from the chromatographic fractions QH-A, QH-B, and QH-C have been investigated. MS1-MS3 spectra were analysed by multivariate methods such as PCA and PLS-DA. Fragmentation of saponins generally results in loss of end elements from the precursor ion. The essential part of this method is the re-referencing of spectra. Peaks in the obtained re-referenced spectra have 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 compounds that share the common structural elements. Two saponins previously not characterised were isolated and analysed by ESI-IT-MSn, the multivariate models predicted the structure. The obtained models were applied to HPLC on-line coupled MSn data and a rapid method for screening of saponin fractions was developed.

Authors/Creators:Bankefors, Johan
Title:Structural classification of Quillaja saponins by electrospray ionisation ion trap multiple-stage mass spectrometry in combination with multivariate analysis
Year of publishing :2006
Number of Pages:44
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. Submitted to Journal of Mass Spectrometry. 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. In manuscript form.
Place of Publication:Uppsala
ISBN for printed version:91-576-7181-8
Language:English
Publication Type:Licentiate 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-1322
Permanent URL:
http://urn.kb.se/resolve?urn=urn:nbn:se:slu:epsilon-1322
ID Code:1227
Department:(NL, NJ) > Dept. of Chemistry (until 131231)
Deposited By: Johan Bankefors
Deposited On:04 Dec 2006 00:00
Metadata Last Modified:02 Dec 2014 10:10

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