Applications of nDATA for screening, quantitation, and identification of pesticide residues in fruits and vegetables using UHPLC/ESI Q-Orbitrap all ion fragmentation and data independent acquisition.

High sample throughput and effective multiresidue methods for screening, quantitation, and identification are desired for the analysis of a large number of pesticides in routine monitoring programs for food safety. This study was designed to explore the use of an UHPLC/ESI Q-Orbitrap nontarget data acquisition for target analysis (nDATA) workflow for screening 655 pesticides and quantifying a small group of 46 most likely incurred pesticide residues in fruits and vegetables in a single analysis. High-resolution mass spectrometers such as the Q-Orbitrap offer unique applications for pesticide analysis using full MS scan with data independent acquisition (DIA) or all ion fragmentation (AIF) scan. The experiments were designed to achieve a balance between selectivity and cycle time by considering parameter settings such as mass resolution and the number of mass isolation windows or isolation window widths. Coupled with ultra-high performance liquid chromatography (UHPLC), both full MS/DIA and full MS/AIF nDATA workflows were evaluated for screening, quantification, and identification in a single analysis. In general, UHPLC/ESI full MS/vDIA detected more fragment ions per pesticide than AIF when one to four fragments were compared. UHPLC/ESI full MS/vDIA and AIF generated comparable quantitative results, but the latter provided slightly better repeatability likely due to its shorter cycle time and more scans across a chromatographic peak. UHPLC/ESI full MS/vDIA may be preferable for screening, quantitation and identification when the testing scope covers a few hundreds of pesticides in a single analysis.