title: Use of electron ionization and atmospheric pressure chemical ionization in gas chromatography coupled to time-of-flight mass spectrometry for screening and identification of organic pollutants in waters.
abstract: A new approach has been developed for multiclass screening of organic contaminants in water based on the use of gas chromatography coupled to hybrid quadrupole high-resolution time-of-flight mass spectrometry with atmospheric pressure chemical ionization (GC-(APCI)QTOF MS). The soft ionization promoted by the APCI source allows effective and wide-scope screening based on the investigation of the molecular ion and/or protonated molecule. This is in contrast to electron ionization (EI) where ionization typically results in extensive fragmentation, and diagnostic ions and/or spectra need to be known a priori to facilitate detection of the analytes in the raw data. Around 170 organic contaminants from different chemical families were initially investigated by both approaches, i.e. GC-(EI)TOF and GC-(APCI)QTOF, including polycyclic aromatic hydrocarbons (PAHs), polychlorinated biphenyls (PCBs), polybrominated diphenyl ethers (PBDEs) and a notable number of pesticides and relevant metabolites. The new GC-(APCI)QTOF MS approach easily allowed widening the number of compounds investigated (85 additional compounds), with more pesticides, personal care products (UV filters, musks), polychloronaphthalenes (PCNs), antimicrobials, insect repellents, etc., most of them considered as emerging contaminants. Both GC-(EI)TOF and GC-(APCI)QTOF methodologies have been applied, evaluating their potential for a wide-scope screening in the environmental field.
authors.affiliation: Research Institute for Pesticides and Water, University Jaume I, 12071 Castellón, Spain; RIKILT Institute of Food Safety, Wageningen University and Research Centre, Akkermaalsbos 2, 6708 WB Wageningen, The Netherlands.
authors.forename: Tania
authors.initials: T
authors.lastname: Portolés
authors.affiliation: RIKILT Institute of Food Safety, Wageningen University and Research Centre, Akkermaalsbos 2, 6708 WB Wageningen, The Netherlands.
authors.forename: Johannes G J
authors.initials: JG
authors.lastname: Mol
authors.affiliation: Research Institute for Pesticides and Water, University Jaume I, 12071 Castellón, Spain.
authors.forename: Juan V
authors.initials: JV
authors.lastname: Sancho
authors.affiliation: Research Institute for Pesticides and Water, University Jaume I, 12071 Castellón, Spain. Electronic address: hernandf@uji.es.
authors.forename: Félix
authors.initials: F
authors.lastname: Hernández
mesh_terms: D001274:Atmospheric Pressure; D008401:Gas Chromatography-Mass Spectrometry / Q000379:methods; D060587:Groundwater / Q000737:chemistry; D055768:Halogenated Diphenyl Ethers / Q000032:analysis; D009930:Organic Chemicals / Q000032:analysis*; D010575:Pesticides / Q000032:analysis; D011078:Polychlorinated Biphenyls / Q000032:analysis; D011084:Polycyclic Aromatic Hydrocarbons / Q000032:analysis; D014874:Water Pollutants, Chemical / Q000032:analysis*
chemical_list: D055768:Halogenated Diphenyl Ethers; D009930:Organic Chemicals; D010575:Pesticides; D011084:Polycyclic Aromatic Hydrocarbons; D014874:Water Pollutants, Chemical; D011078:Polychlorinated Biphenyls
keywords: Atmospheric pressure chemical ionization; Emerging pollutants; Gas chromatography; Hybrid quadrupole time-of-flight mass spectrometry; Screening; Water samples