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

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.