title: Exact-mass library for pesticides using a molecular-feature database.
abstract: An automated molecular-feature database (MFD) consisting of the exact monoisotopic mass of 100 compounds, at least one exact mass product ion for each compound, and chromatographic retention time were used to identify pesticides in food and water samples. The MFD software compiles a list of accurate mass ions, excludes noise, and compares them with the monoisotopic exact masses in the database. The screening criteria consisted of +/-5 ppm accurate mass window, +/-0.2 min retention time window, and a minimum 1000 counts (signal-to-noise (S/N) ratio of approximately 10:1). The limit of detection for 100 tested compounds varied from <0.01 mg/kg for 72% of the compounds to <0.1 mg/kg for 95% of the compounds. The MFD search was useful for rapid screening and identification of pesticides in food and water, as shown in actual samples. The combined use of accurate mass and chromatographic retention time eliminated false positives in the automated analysis. The major weakness of the MFD is matrix interferences and loss of mass accuracy. Strengths of the MFD include rapid screening of 100 compounds at sensitive levels compared with a manual approach and the ease of use of the library for any accurate mass spectrometer instrumentation capable of routine sub-5-ppm mass accuracy.
authors.affiliation: Pesticide Residue Research Group, Department of Analytical Chemistry, University of Almería, 04120 Almería, Spain.
authors.forename: Imma
authors.initials: I
authors.lastname: Ferrer
authors.forename: Amadeo
authors.initials: A
authors.lastname: Fernandez-Alba
authors.forename: Jerry A
authors.initials: JA
authors.lastname: Zweigenbaum
authors.forename: E Michael
authors.initials: EM
authors.lastname: Thurman
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D016208:Databases, Factual; D016247:Information Storage and Retrieval / Q000379:methods*; D013058:Mass Spectrometry / Q000379:methods*; D008956:Models, Chemical; D008958:Models, Molecular; D008970:Molecular Weight; D010363:Pattern Recognition, Automated / Q000379:methods*; D010575:Pesticides / Q000032:analysis* / Q000737:chemistry*; D015203:Reproducibility of Results; D012680:Sensitivity and Specificity
chemical_list: D010575:Pesticides