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

机译:电喷雾电离离子阱多级质谱法表征奎拉雅皂苷的方法

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摘要

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.
机译:本文介绍了基于高效液相色谱联用电喷雾离子化离子阱多级质谱联用多变量分析法对奎拉雅皂苷进行结构分类的方法。已经研究了来自色谱级分QH-A,QH-B和QH-C的Quillaja皂苷以及粗制树皮提取物。通过PCA和PLS-DA等多元方法分析了阳离子模式下的MS1-MS3光谱。皂苷的断裂通常导致前体离子的片段丢失。报道的方法的重要部分是参考质谱数据,该质谱数据允许基于多级质谱比较皂苷成分之间的结构特征。参考光谱中的峰与常见结构元素的损失相关。多元方法捕获了对应于常见结构元素的方差。因此,获得的模型具有预测共享共同结构元素的新结构的能力。基于ESI-IT-MSn测量,总共提出了12种新的皂苷结构。在这些研究中,所报道的多元方法是有用的,因为所产生的结构预测可以解决整个皂苷结构或部分皂苷的结构。报道的多变量方法符合HPLC在线耦合MSn数据,因此提供了一种快速方法来筛选生物级分或色谱级分中的皂苷。此外,已经报道了适用于皂苷代谢指纹图谱的色谱方法。

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    Bankefors Johan;

  • 作者单位
  • 年度 2008
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  • 原文格式 PDF
  • 正文语种 eng
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