title: Feasibility of LC/TOFMS and elemental database searching as a spectral library for pesticides in food.
abstract: Traditionally, the screening of unknown pesticides in food has been accomplished by GC/MS methods using conventional library-searching routines. However, many of the new polar and thermally labile pesticides are more readily and easily analysed by LC/MS methods and no searchable libraries currently exist (with the exception of some user libraries, which are limited). Therefore, there is a need for LC/MS libraries that can detect pesticides and their degradation products. This paper reports an identification scheme using a combination of LC/MS time-of-flight (accurate mass) and an Access database of 350 pesticides that are amenable to positive ion electrospray. The approach differs from conventional library searching of fragment ions. The concept consists of three parts: (1) initial screening of possible pesticides in actual market-place fruit extracts (apple and orange) using accurate mass and generating an accurate mass via an automatic ion-extraction routine, (2) searching the Access database manually for screening identification of a pesticide, and (3) identification of the suspected compound by accurate mass of at least one fragment ion and comparison of retention time with an actual standard. Imazalil and iprodione were identified in apples and thiabendazole in oranges using this database approach.
authors.affiliation: Pesticide Residue Research Group, University of Almería, Carretera Sacramento s/n, La Canada San Urbano, 04120 Almería, Spain. mthurman@ual.es
authors.forename: E Michael
authors.initials: EM
authors.lastname: Thurman
authors.forename: Imma
authors.initials: I
authors.lastname: Ferrer
authors.forename: Octavio
authors.initials: O
authors.lastname: Malato
authors.forename: Amadeo Rodriguez
authors.initials: AR
authors.lastname: Fernández-Alba
mesh_terms: D000620:Aminoimidazole Carboxamide / Q000031:analogs & derivatives / Q000032:analysis; D002853:Chromatography, Liquid / Q000379:methods*; D016208:Databases, Factual; D005240:Feasibility Studies; D005504:Food Analysis / Q000379:methods; D005506:Food Contamination / Q000032:analysis*; D005638:Fruit / Q000737:chemistry*; D006827:Hydantoins / Q000032:analysis; D007093:Imidazoles / Q000032:analysis; D013058:Mass Spectrometry / Q000379:methods*; D010573:Pesticide Residues / Q000032:analysis*; D013827:Thiabendazole / Q000032:analysis
chemical_list: D006827:Hydantoins; D007093:Imidazoles; D010573:Pesticide Residues; D000620:Aminoimidazole Carboxamide; C017435:enilconazole; D013827:Thiabendazole; C033148:iprodione