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Suspect screening for chemical residues in aquacultured shrimp and fish using liquid chromatography-high resolution mass spectrometry: comparison of data evaluation approaches

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Abstract

High-resolution mass spectrometry (HRMS) has become an important tool for monitoring chemical residues in food, but the time and effort required to evaluate the large amount of data generated by HRMS can be a limiting factor in the widespread application of this tool. Suspect screening, i.e., searching HRMS data against large compound databases or mass lists, represents a practical compromise between using HRMS data to only look for target compounds and performing full non-target analysis. Several different approaches for suspect screening using HRMS data were tested using data from shrimp and eel spiked with veterinary drugs and pesticides as well as from imported aquaculture samples. Most of the analytes (>70%) in the spiked samples were detected and identified by searching against compound databases. To query larger databases and on-line resources such as mzCloud, it was necessary to use software capable of differential analysis and selective filtering, such as Compound Discoverer. Using selective filtering, the number of compounds detected in fish sample extracts could be reduced from tens of thousands to a few hundred by subtracting method blanks and comparing to matrix blank extracts. This smaller list of potential compounds could be further evaluated and compared to available databases and libraries. Analysis of imported aquaculture samples resulted in detection of unexpected contaminants including the dewormer levamisole, the insecticide buprofezin, and potentially the plant alkaloid ricinine.

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Acknowledgements

The authors would like to thank others at the US FDA, particularly the Denver Laboratory, for their role in sample preparation and helpful discussions.

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Authors and Affiliations

  1. Animal Drugs Research Center, Office of Regulatory Affairs, U.S. Food and Drug Administration, P.O. Box 25087, Denver, CO, 80225-0087, USA

    Sherri B. Turnipseed

  2. Denver Laboratory, Office of Regulatory Affairs, U.S. Food and Drug Administration, P.O. Box 25087, Denver, CO, 80225-0087, USA

    Christine R. Casey

Authors
  1. Sherri B. Turnipseed
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  2. Christine R. Casey
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Correspondence to Sherri B. Turnipseed.

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Published in the topical collection Food Safety Analysis 2.0 with guest editor Steven J. Lehotay.

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B. Turnipseed, S., R. Casey, C. Suspect screening for chemical residues in aquacultured shrimp and fish using liquid chromatography-high resolution mass spectrometry: comparison of data evaluation approaches. Anal Bioanal Chem 416, 733–744 (2024). https://doi.org/10.1007/s00216-023-04927-w

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  • DOI: https://doi.org/10.1007/s00216-023-04927-w

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