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.
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F Hoffmann La Roche Ltd, Dept Drug Metab & Kinet, Div Pharmaceut, CH-4070 Basel, SwitzerlandF Hoffmann La Roche Ltd, Dept Drug Metab & Kinet, Div Pharmaceut, CH-4070 Basel, Switzerland
Hopfgartner, G
Chernushevich, IV
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机构:F Hoffmann La Roche Ltd, Dept Drug Metab & Kinet, Div Pharmaceut, CH-4070 Basel, Switzerland
Chernushevich, IV
Covey, T
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机构:F Hoffmann La Roche Ltd, Dept Drug Metab & Kinet, Div Pharmaceut, CH-4070 Basel, Switzerland
Covey, T
Plomley, JB
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机构:F Hoffmann La Roche Ltd, Dept Drug Metab & Kinet, Div Pharmaceut, CH-4070 Basel, Switzerland
Plomley, JB
Bonner, R
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机构:F Hoffmann La Roche Ltd, Dept Drug Metab & Kinet, Div Pharmaceut, CH-4070 Basel, Switzerland
机构:
F Hoffmann La Roche Ltd, Dept Drug Metab & Kinet, Div Pharmaceut, CH-4070 Basel, SwitzerlandF Hoffmann La Roche Ltd, Dept Drug Metab & Kinet, Div Pharmaceut, CH-4070 Basel, Switzerland
Hopfgartner, G
Chernushevich, IV
论文数: 0引用数: 0
h-index: 0
机构:F Hoffmann La Roche Ltd, Dept Drug Metab & Kinet, Div Pharmaceut, CH-4070 Basel, Switzerland
Chernushevich, IV
Covey, T
论文数: 0引用数: 0
h-index: 0
机构:F Hoffmann La Roche Ltd, Dept Drug Metab & Kinet, Div Pharmaceut, CH-4070 Basel, Switzerland
Covey, T
Plomley, JB
论文数: 0引用数: 0
h-index: 0
机构:F Hoffmann La Roche Ltd, Dept Drug Metab & Kinet, Div Pharmaceut, CH-4070 Basel, Switzerland
Plomley, JB
Bonner, R
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h-index: 0
机构:F Hoffmann La Roche Ltd, Dept Drug Metab & Kinet, Div Pharmaceut, CH-4070 Basel, Switzerland