title: Rapid simultaneous screening and identification of multiple pesticide residues in vegetables.
abstract: A method for the rapid simultaneous screening and identification of multiple pesticide residues in vegetables was established using a novel database and gas chromatography in combination with hybrid quadrupole time-of-flight mass spectrometry (GC-QTOF MS). A total of 187 pesticides with different chemical species were measured by GC-QTOF MS to create the database, which collected the retention time and exact masses of ions from the first-stage mass spectrum (MS(1) spectrum) and second-stage mass spectrum (MS(2) spectrum) for each pesticide. The workflow of the created database consisted of "MS(1) screening" for possible pesticides by chemical formula match and "MS(2) identification" for structural confirmation of product ion by accurate mass measurement. To evaluate the applicability of the database, a spinach matrix was prepared by solid phase extraction, spiked with a mixture of 50 pesticides at seven concentrations between 0.1 and 10ppb, and analyzed by GC-QTOF MS. It was found that all of the 50 pesticides with concentrations as low as 5ppb were detected in the "MS(1) screening" step and accurate masses were identified with errors less than 2.5mDa in the "MS(2) identification" step, indicating high sensitivity, accuracy, selectivity and specificity. Finally, to validate the applicability, the new method was applied to four fresh celery, rape, scallion and spinach vegetables from a local market. As a result, a total of 13 pesticides were found, with 11 in celery, 9 in rape, 3 in scallion and 2 in spinach. In conclusion, GC-QTOF MS combined with an exact mass database is one of the most efficient tools for the analysis of pesticide residues in vegetables.
authors.affiliation: Shanghai Mass Spectrometry Center, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai 200032, China.
authors.forename: Fang
authors.initials: F
authors.lastname: Zhang
authors.forename: Chongtian
authors.initials: C
authors.lastname: Yu
authors.forename: Wenwen
authors.initials: W
authors.lastname: Wang
authors.forename: Ruojing
authors.initials: R
authors.lastname: Fan
authors.forename: Zhixu
authors.initials: Z
authors.lastname: Zhang
authors.forename: Yinlong
authors.initials: Y
authors.lastname: Guo
mesh_terms: D062126:Databases, Chemical; D008401:Gas Chromatography-Mass Spectrometry; D010575:Pesticides / Q000032:analysis*; D014675:Vegetables / Q000737:chemistry*
chemical_list: D010575:Pesticides