title: A feasibility study of UHPLC-HRMS accurate-mass screening methods for multiclass testing of organic contaminants in food.
abstract: The feasibility of accurate-mass multi-residue screening methods using liquid chromatography high-resolution mass spectrometry (UHPLC-HRMS) using time-of-flight mass spectrometry has been evaluated, including over 625 multiclass food contaminants as case study. Aspects such as the selectivity and confirmation capability provided by HRMS with different acquisition modes (full-scan or full-scan combined with collision induced dissociation (CID) with no precursor ion isolation), and chromatographic separation along with main limitations such as sensitivity or automated data processing have been examined. Compound identification was accomplished with retention time matching and accurate mass measurements of the targeted ions for each analyte (mainly (de)protonated molecules). Compounds with the same nominal mass (isobaric species) were very frequent due to the large number of compounds included. Although 76% of database compounds were involved in isobaric groups, they were resolved in most cases (99% of these isobaric species were distinguished by retention time, resolving power, isotopic profile or fragment ions). Only three pairs could not be resolved with these tools. In-source CID fragmentation was evaluated in depth, although the results obtained in terms of information provided were not as thorough as those obtained using fragmentation experiments without precursor ion isolation (all ion mode). The latter acquisition mode was found to be the best suited for this type of large-scale screening method instead of classic product ion scan, as provided excellent fragmentation information for confirmatory purposes for an unlimited number of compounds. Leaving aside the sample treatment limitations, the main weaknesses noticed are basically the relatively low sensitivity for compounds which does not map well against electrospray ionization and also quantitation issues such as those produced by signal suppression due to either matrix effects from coeluting matrix or from coeluting analytes present in the standards solutions which often occur as they contain hundreds of the analytes included in the screening methods.
authors: Analytical Chemistry Research Group (FQM-323), Department of Physical and Analytical Chemistry, University of Jaén, 23071 Jaén, Spain.
authors: Patricia
authors: P
authors: Pérez-Ortega
authors: Analytical Chemistry Research Group (FQM-323), Department of Physical and Analytical Chemistry, University of Jaén, 23071 Jaén, Spain.
authors: Felipe J
authors: FJ
authors: Lara-Ortega
authors: Analytical Chemistry Research Group (FQM-323), Department of Physical and Analytical Chemistry, University of Jaén, 23071 Jaén, Spain.
authors: Juan F
authors: JF
authors: García-Reyes
authors: Instituto de Investigación en Ciencias de la Alimentación, CIAL (CSIC-UAM), Nicolás Cabrera, 9, 28049 Madrid, Spain.
authors: Bienvenida
authors: B
authors: Gilbert-López
authors: Institute of Nuclear Chemistry and Technology, Dorodna 16, 03-195 Warsaw, Poland; Department of Chemistry, University of Warsaw, Pasteura 1, 02-093, Warsaw, Poland.
authors: Marek
authors: M
authors: Trojanowicz
authors: Analytical Chemistry Research Group (FQM-323), Department of Physical and Analytical Chemistry, University of Jaén, 23071 Jaén, Spain; Center for Advanced Studies in Olives Grove and Olive Oils (CEAOAO), Science and Technology Park GEOLIT, E-23620 Mengíbar, Spain. Electronic address: amolina@ujaen.es.
authors: Antonio
authors: A
authors: Molina-Díaz
mesh_terms: D002851:Chromatography, High Pressure Liquid; D005240:Feasibility Studies; D005466:Fluorocarbons / Q000032:analysis; D005506:Food Contamination / Q000032:analysis*; D007225:Infant Food / Q000032:analysis*; D013058:Mass Spectrometry; D009183:Mycotoxins / Q000032:analysis; D009602:Nitrosamines / Q000032:analysis; D010575:Pesticides / Q000032:analysis; D013549:Sweetening Agents / Q000032:analysis; D019155:Veterinary Drugs / Q000032:analysis
chemical_list: D005466:Fluorocarbons; D009183:Mycotoxins; D009602:Nitrosamines; D010575:Pesticides; D013549:Sweetening Agents; D019155:Veterinary Drugs
keywords: Food; LC-MS; Pesticide; Screening methods