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An optimized LC-Q-Orbitrap HRMS method for the DIA-based suspected-target analysis of multi-class pesticide residues and mycotoxins in alkaloid-rich herbal medicines.

Yimin Cao,Lan Lan,Wenting Li,Shen Ji,Ke Wang,Qing Hu,Heng Zhou

Published 2026 in Journal of Chromatography A

ABSTRACT

With the growing variety of exogenous hazardous residues, there is a need to develop broad screening and quantification methods beyond triple quadrupole MS. This study adopted an optimized non-targeted acquisition mode. It enabled suspected-target screening and quantification of pesticide residues, while also providing retrospective capability for non-targeted analysis through data-independent acquisition. Orbitrap high-resolution mass spectrometry enables non-targeted screening and trace-level detection, yet its acquisition modes often struggle to simultaneously meet demands for sensitivity, specificity, and repeatability under complex matrix interference. This study employed LC-Q-Orbitrap HRMS for non-targeted analysis of multi-class pesticides and mycotoxins in four alkaloid-rich herbal matrices. Five data-independent acquisition modes were optimized, including the newly introduced Multi-Full MS/vDIA mode. This approach achieved approximately 0.372-0.384 s per full-scan interval, allowing 20-56 full scans per chromatographic peak to improve repeatability. Specific mass-range isolation windows enabled 3-5 MS² scans per cycle, balancing specificity and acquisition efficiency. After optimizing QuEChERS sample preparation and the Multi-Full MS/vDIA mode, a method for 653 pesticides was validated. Recoveries of 82-92% of pesticides fell within 70-120% across matrices, and over 90% had quantitation limits below 0.01 mg/kg, demonstrating high accuracy and sensitivity suitable for qualitative and quantitative analysis. In 62 real samples, 36 pesticides were detected in 43 batches, including highly toxic compounds and paclobutrazol. Mycotoxin screening detected 14 compounds, including aflatoxin B1. Statistical analysis indicated a weak-to-moderate negative correlation trend between pesticide and mycotoxin contamination, with mycotoxin incidence linked to climatic conditions of sample origins.

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