Agilent MassHunter Mycotoxins and Related Metabolites PCDL - Quick Start Guide

Importance of Topic

The contamination of food, feed, and environmental samples by fungal mycotoxins poses significant health and safety risks. Rapid and reliable screening methods are essential to ensure compliance with regulatory limits and to protect consumer health. The ability to detect a wide range of mycotoxins and related metabolites in a single analysis enhances laboratory efficiency and supports comprehensive monitoring programs.

Objectives and Overview

This guide introduces the MassHunter Mycotoxins and Related Metabolites Personal Compound Database and Library (PCDL), designed to streamline the qualitative screening of over 450 fungal and bacterial metabolites in LC/MS workflows. It outlines how to install, configure, and utilize the PCDL with MassHunter Qualitative Analysis and PCDL Manager software to identify regulated mycotoxins and secondary metabolites.

Methodology

The PCDL combines accurate mass data and MS/MS spectral libraries to enable both targeted and non-targeted compound identification. Users can search by exact mass, retention time (optional or required), molecular formula, and spectral matching. The Find by Formula algorithm and database/spectrum search functions within MassHunter Qualitative Analysis B.07.00 or higher allow rapid annotation of peaks. PCDL Manager supports creation of custom libraries by importing mass lists, adding retention times, editing entries, and importing user-acquired spectra.

Instrumentation

• Agilent TOF or Q-TOF LC/MS systems for high-resolution accurate mass measurements
• MassHunter Data Acquisition (B.05.00 or higher) for data collection
• MassHunter Qualitative Analysis (B.07.00 or higher) for compound identification and spectral processing
• MassHunter PCDL Manager (B.07.00 SP1 or higher) for library management

Main Results and Discussion

The PCDL enables the detection of over 450 analytes and provides MS/MS spectra for more than 300 compounds, including key mycotoxins regulated in cereals, nuts, fruits, spices, wine, and coffee. The inclusion of bacterial metabolites extends applications to environmental samples such as indoor air and dust. High mass accuracy and retention-time filtering enhance confidence in identifications and reduce false positives.

Benefits and Practical Applications

• Comprehensive screening in a single LC/MS run reduces analysis time and solvent consumption
• Customizable libraries allow laboratories to incorporate proprietary compounds and retention-time data
• Integrated spectral filtering and mass correction improve spectral quality and identification accuracy
• Support for on-site, private searches preserves intellectual property

Future Trends and Opportunities

Advances in database curation and expansion will extend coverage to emerging mycotoxins and co-metabolites. Integration with machine-learning algorithms promises automated spectral interpretation and predictive retention-time modeling. High-throughput workflows and cloud-based library sharing will facilitate real-time monitoring and collaborative research across laboratories.

Conclusion

The MassHunter Mycotoxins and Related Metabolites PCDL offers a robust, flexible platform for the comprehensive screening of mycotoxins and related compounds. Its combination of accurate mass data, extensive spectral libraries, and customizable features supports diverse analytical needs in food safety and environmental monitoring.

Reference

Agilent Technologies. MassHunter Mycotoxins and Related Metabolites PCDL Quick Start Guide, Revision A, April 2015.