title: Development and Validation of a Qualitative Method for Target Screening of 448 Pesticide Residues in Fruits and Vegetables Using UHPLC/ESI Q-Orbitrap Based on Data-Independent Acquisition and Compound Database.
abstract: A semiautomated qualitative method for target screening of 448 pesticide residues in fruits and vegetables was developed and validated using ultrahigh-performance liquid chromatography coupled with electrospray ionization quadrupole Orbitrap high-resolution mass spectrometry (UHPLC/ESI Q-Orbitrap). The Q-Orbitrap Full MS/dd-MS2(data dependent acquisition) was used to acquire product-ion spectra of individual pesticides to build a compound database or an MS library, while its Full MS/DIA (data independent acquisition) was utilized for sample data acquisition from fruit and vegetable matrices fortified with pesticides at 10 and 100 μg/kg for target screening purpose. Accurate mass, retention time and response threshold were three key parameters in a compound database that were used to detect incurred pesticide residues in samples. The concepts and practical aspects of in-spectrum mass correction or solvent background lock-mass correction, retention time alignment and response threshold adjustment are discussed while building a functional and working compound database for target screening. The validated target screening method is capable of screening at least 94% and 99% of 448 pesticides at 10 and 100 μg/kg, respectively, in fruits and vegetables without having to evaluate every compound manually during data processing, which significantly reduced the workload in routine practice.
authors.affiliation: Canadian Food Inspection Agency, Calgary Laboratory , 3650-36th Street N.W., Calgary, Alberta T2L 2L1, Canada.
authors.forename: Jian
authors.identifier: http://orcid.org/0000-0001-5402-1219
authors.initials: J
authors.lastname: Wang
authors.affiliation: Canadian Food Inspection Agency, Calgary Laboratory , 3650-36th Street N.W., Calgary, Alberta T2L 2L1, Canada.
authors.forename: Willis
authors.initials: W
authors.lastname: Chow
authors.affiliation: ThermoFisher Scientific , 355 River Oaks Parkway, San Jose, California 95134, United States.
authors.forename: James
authors.initials: J
authors.lastname: Chang
authors.affiliation: U.S. Food and Drug Administration, Center for Food Safety and Applied Nutrition , 5100 Paint Branch Parkway, College Park, Maryland 20740, United States.
authors.forename: Jon W
authors.initials: JW
authors.lastname: Wong
mesh_terms: D002851:Chromatography, High Pressure Liquid / Q000379:methods; D016208:Databases, Factual; D005504:Food Analysis / Q000379:methods*; D005506:Food Contamination / Q000032:analysis*; D005638:Fruit / Q000737:chemistry*; D010573:Pesticide Residues / Q000032:analysis*; D021241:Spectrometry, Mass, Electrospray Ionization; D014675:Vegetables / Q000737:chemistry*
chemical_list: D010573:Pesticide Residues
keywords: UHPLC/ESI Q-Orbitrap; compound database; fruits and vegetables; pesticide residues; target screening