AGILENT LC/MS Personal Compound Database and Library (PCDL) - FOR UNTARGETED MYCOTOXINS SCREENING

Significance of the Topic

Untargeted screening for mycotoxins is critical for ensuring food safety and protecting public health. Traditional triple quadrupole methods focus on predefined targets and lack the flexibility for retrospective analysis. High-resolution time-of-flight (TOF) and quadrupole TOF (Q-TOF) mass spectrometry combined with comprehensive compound libraries enable laboratories to detect both known and emerging mycotoxins in a single run.

Objectives and Study Overview

This application note introduces the Agilent Mycotoxins and Related Metabolites Personal Compound Database and Library (PCDL) and demonstrates how All Ions MS/MS acquisition on TOF/Q-TOF platforms allows rapid, retrospective, and multitarget screening. Key goals include streamlining method development, maximizing data capture, and facilitating confident compound identification.

Methodology and Instrumentation

High-resolution mass spectrometers capture full-scan and fragment ion spectra simultaneously using All Ions MS/MS workflows. Users apply the Mycotoxins PCDL to annotate chromatographic peaks against a database of 450 compounds and over 300 accurate-mass MS/MS spectra.

• Mass Spectrometers: Agilent 6200 Series TOF, 6500 Series Q-TOF
• Liquid Chromatography: 1290 Infinity II UHPLC
• Ion Sources: Jet Stream Electrospray Ionization
• Software: MassHunter Acquisition B.05+, Qualitative Analysis B.07+, Quantitative Analysis B.07+
• Data Analysis Workflow: All Ions MS/MS

Main Results and Discussion

Overlayed chromatograms of a spiked maize sample illustrate coelution of precursor and fragment ions for aspergillimide, yielding high coelution scores. The 1290 Infinity II delivers sharp separations, while the 6550 Q-TOF with iFunnel and the 6545 Q-TOF with Swarm Autotune provide sub-ppm mass accuracy and up to fivefold sensitivity improvements.

Benefits and Practical Applications

• Comprehensive Data Capture: Retrospective analysis without rerunning samples
• High Throughput: Quick-start guides and application notes accelerate method setup
• Enhanced Confidence: Accurate-mass MS/MS libraries support reliable identifications
• Scalability: Suitable for high-volume QA/QC and research laboratories

Future Trends and Potential Applications

Advances in high-resolution MS and expanded compound libraries will further extend the scope of untargeted screening. Integration with machine learning algorithms for pattern recognition and automated suspect screening promises increased throughput and novel biomarker discovery. Cloud-based data processing may enable collaborative real-time monitoring of mycotoxin outbreaks.

Conclusion

The combination of sensitive TOF/Q-TOF instrumentation, All Ions MS/MS acquisition, and a comprehensive PCDL delivers an efficient, flexible, and retrospective workflow for mycotoxin analysis. This approach enhances laboratory productivity and ensures robust safety monitoring in food and feed.

Reference

No external literature references were provided within the source document.