Automated assignment of high-resolution collisionally activated dissociation mass spectra using a systematic bond disconnection approach

被引：87

作者：

Hill, AW ^{[1
]}

Mortishire-Smith, RJ ^{[1
]}

机构：

[1] Merck Sharp & Dohme Ltd, Neurosci Res Ctr, Harlow CM20 2QR, Essex, England

来源：

RAPID COMMUNICATIONS IN MASS SPECTROMETRY | 2005年 / 19卷 / 21期

关键词：

D O I：

10.1002/rcm.2177

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

An essential component of the process of characterising chemical unknowns via mass spectrometry is the analysis of collisionally activated dissociation (CAD) mass spectra. Existing tools for the automated assignment of CAD spectra typically use a rule-based approach which identifies those bonds that are likely to break. While valuable, the failure of explicitly rule-based approaches to suggest rationalisations for a significant proportion of observed product ions led us to develop an alternative approach (elucidation of product ion connectivity, EPIC) based on high-resolution mass spectrometry, systematic bond disconnection of the precursor structure, and ranking of the resulting substructures. We exemplify this approach with a reanalysis of published MS/MS data for two compounds taken from the literature. Copyright (C) 2005 John Wiley & Sons, Ltd.

引用

页码：3111 / 3118

页数：8

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