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Characterization of Anticancer Drug Protomers Using Electrospray Ionization and Ion Mobility Spectrometry-Mass
Pallab Basuri1, Marc Safferthal2, Borislav Kovacevic3
1Institute of Chemistry, Humboldt-Universität zu Berlin, 12489 Berlin, Germany.
Journal of the American Society for Mass Spectrometry
|October 2, 2024
Summary
Researchers detected anticancer drugs palbociclib, copanlisib, and olaparib using ion mobility-mass spectrometry. These drugs form isomers, called protomers, during ionization due to multiple protonation sites, impacting their chemical analysis.
Area of Science:
- Analytical Chemistry
- Physical Chemistry
- Medicinal Chemistry
Background:
- Accurate characterization of anticancer drugs is crucial for pharmaceutical development and quality control.
- Electrospray ionization (ESI) is a common technique for analyzing pharmaceuticals, but can lead to structural modifications.
- Understanding ionization processes is key to interpreting mass spectrometry data for complex molecules.
Purpose of the Study:
- To detect and characterize the anticancer drugs palbociclib, copanlisib, and olaparib.
- To investigate the formation of isomers (protomers) during electrospray ionization.
- To elucidate the role of multiple protonation sites in isomer formation and its impact on gas-phase chemistry.
Main Methods:
- Electrospray ionization (ESI)
- Ion mobility spectrometry-mass spectrometry (IMS-MS)
- Density functional theory (DFT) calculations
Main Results:
- Successful detection and characterization of palbociclib, copanlisib, and olaparib using IMS-MS.
- Identification of protomer formation for these drugs, indicating the generation of isomers during ionization.
- Correlation between multiple protonation sites and the observed protomer formation, supported by DFT calculations.
Conclusions:
- The study demonstrates the utility of IMS-MS for analyzing complex anticancer drugs.
- Multiple protonation sites in palbociclib, copanlisib, and olaparib lead to isomer formation (protomers) during ESI.
- Findings provide insights into the solution- and gas-phase chemistry of these drugs, essential for accurate mass spectrometry-based analysis.
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