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CE50: quantifying collision induced dissociation energy for small molecule characterization and identification
Tzipporah M Kertesz1, Lowell H Hall, Dennis W Hill
1Department of Pharmaceutical Sciences, University of Connecticut, Storrs, Connecticut 06269-3092, USA.
Journal of the American Society for Mass Spectrometry
|July 21, 2009
Summary
Survival yield analysis in mass spectrometry provides compound-specific data. The collision energy at 50% survival yield (CE(50)) offers a reproducible method for chemical identification and isomer discrimination.
Area of Science:
- Analytical Chemistry
- Mass Spectrometry
- Chemical Identification
Background:
- Survival yield analysis is a standard mass spectrometry technique for evaluating precursor ion stability and internal energy.
- Ion internal energy and decomposition pathways are influenced by chemical structure, suggesting survival yield curves can be compound-specific.
Purpose of the Study:
- To develop and validate a quantitative method for analyzing the relationship between survival yield and collision energy for chemical identification.
- To establish the collision energy at which survival yield is 50% (CE(50)) as a reliable metric.
Main Methods:
- Developed a quantitative approach to analyze survival yield curves, focusing on the CE(50) value.
- Experimentally determined CE(50) values for 54 diverse compounds.
- Correlated experimental CE(50) values with Molconn molecular structure descriptors.
Main Results:
- CE(50) values were quantitative, reproducible, and capable of distinguishing structural and positional isomers.
- CE(50) values were found to be independent of cone potential and orthogonal to compound mass.
- A statistically significant linear correlation was established between experimental and calculated CE(50) values, identifying key structural features.
Conclusions:
- The CE(50) metric is a promising and robust method for compound identification and discrimination in mass spectrometry.
- This approach provides insights into precursor ion stability and fragmentation mechanisms based on molecular structure.
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