The Use of Collision Cross Section (CCS) Measurements in Food and Environmental Analysis

Significance of the Topic

The measurement of collision cross section (CCS) values by ion mobility mass spectrometry (IM-MS) offers a powerful orthogonal dimension for the analysis of complex food and environmental samples. CCS provides a robust physicochemical parameter linked to molecular size, shape, and conformation, enabling improved specificity in targeted and non-targeted screening workflows.

Objectives and Study Overview

This article presents how the integration of Waters UltraPerformance Liquid Chromatography with high-resolution IM-MS and CCS measurements can enhance the detection, identification, and confirmation of contaminants, nutrients, and other analytes in challenging matrices.

Materials and Methods

Ion mobility spectrometry separates ions in the gas phase based on their drift time, reflecting differences in collision cross section. CCS values, along with exact mass and fragmentation data, are acquired in a single run. Data are managed and interpreted using a scientific library in the UNIFI software platform.

Used Instrumentation

• ACQUITY UPLC I-Class System
• Ion Mobility-Mass Spectrometry (IM-MS) Systems
• UNIFI Scientific Information System

Main Results and Discussion

CCS values measured on Waters IM-MS platforms are highly reproducible and unaffected by matrix variability. Incorporating CCS into screening workflows reduces false positives and false negatives by acting as an additional data filter alongside retention time and exact mass. CCS can be determined at low ion intensities where only monoisotopic peaks are available, facilitating analysis of trace-level compounds.

Advantages and Practical Applications of the Method

• Enhanced specificity in targeted and non-targeted screening of food contaminants, pesticides, mycotoxins, antibiotics, PFAS, flavonoids, and other analytes
• Reduced reliance on reference standards for retention time confirmation
• Improved confidence in compound identification through orthogonal CCS data
• Streamlined workflows by acquiring precursor, fragment, and CCS information simultaneously

Future Trends and Potential Applications

Expanding CCS libraries for broader coverage of environmental and food molecules will further enhance screening capabilities. Integration with machine learning and high-throughput platforms may automate identification and reduce manual interpretation. Emerging applications include real-time monitoring, non-targeted discovery, and deeper structural elucidation of isomers and protomers.

Conclusion

Collision cross section measurements by IM-MS represent a valuable addition to analytical workflows in food and environmental laboratories. The robust, matriх-independent CCS parameter improves selectivity and confidence in compound identification, supporting more efficient and reliable screening strategies.

References

• Collision Cross Section A New Identification Point for a Catch All Non-Targeted Screening Approach
• Use of Ion Mobility Spectral Cleanup and Collision Cross Section Values to Increase Confidence and Efficiency in Pesticide Residues Screening Strategies
• Utility of the ACQUITY UPLC I-Class System and Ion Mobility in a Routine Workflow to Understand the Challenge of Analyzing Fluoroquinolone Antibiotic Residues
• Discovery of Pesticide Protomers Using Routine Ion Mobility Screening
• Profiling of Flavonoid Isomers in Highly Complex Citrus Juice Samples Using UPLC Ion Mobility Time of Flight Mass Spectrometry
• Determination and Characterization of Perfluoroalkyl and Polyfluoroalkyl Substances in Environmental Samples Using UPLC Ion Mobility MS