title: Quasi-targeted analysis of hydroxylation-related metabolites of polycyclic aromatic hydrocarbons in human urine by liquid chromatography-mass spectrometry.
abstract: Metabolite identification is crucial for revealing metabolic pathways and comprehensive potential toxicities of polycyclic aromatic hydrocarbons (PAHs) in human body. In this work, a quasi-targeted analysis strategy was proposed for metabolite identification of monohydroxylated polycyclic aromatic hydrocarbons (OH-PAHs) in human urine using liquid chromatography triple quadruple mass spectrometry (LC-QqQ-MS/MS) combined with liquid chromatography high resolution mass spectrometry (LC-HRMS). Potential metabolites of OH-PAHs were preliminarily screened out by LC-QqQ-MS/MS in association with filtering in a self-constructed information list of possible metabolites, followed by further identification and confirmation with LC-HRMS. The developed method can provide more reliable and systematic results compared with traditional untargeted analysis using LC-HRMS. In addition, data processing for LC-HRMS analysis were greatly simplified. This quasi-targeted analysis method was successfully applied to identifying phase I and phase II metabolites of OH-PAHs in human urine. Five metabolites of hydroxynaphthalene, seven of hydroxyfluorene, four of hydroxyphenanthrene, and three of hydroxypyrene were tentatively identified. Metabolic pathways of PAHs in human body were putatively revealed based on the identified metabolites. The experimental results will be valuable for investigating the metabolic processes of PAHs in human body, and the quasi-targeted analysis strategy can be expanded to the metabolite identification and profiling of other compounds in vivo.
authors.affiliation: State Key Laboratory of Organic Geochemistry, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences, Guangzhou 510640, China; University of Chinese Academy of Sciences, Beijing 100049, China. Electronic address: CaimingTang@gig.ac.cn.
authors.forename: Caiming
authors.initials: C
authors.lastname: Tang
authors.affiliation: Guangzhou Institute of Quality Monitoring and Inspection, Guangzhou 510110, China.
authors.forename: Jianhua
authors.initials: J
authors.lastname: Tan
authors.affiliation: Key Laboratory of Ecology and Environmental Science in Guangdong Higher Education, School of Life Science, South China Normal University, Guangzhou 510631, China.
authors.forename: Ruifang
authors.initials: R
authors.lastname: Fan
authors.affiliation: South China Institute of Environmental Sciences, Ministry of Environmental Protection of the People's Republic of China, Guangzhou 510655, China.
authors.forename: Bo
authors.initials: B
authors.lastname: Zhao
authors.affiliation: The Third Affiliated Hospital of Sun Yat-sen, University Lingnan Hospital, Guangzhou 510630, China.
authors.forename: Caixing
authors.initials: C
authors.lastname: Tang
authors.affiliation: State Key Laboratory of Organic Geochemistry, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences, Guangzhou 510640, China; University of Chinese Academy of Sciences, Beijing 100049, China.
authors.forename: Weihui
authors.initials: W
authors.lastname: Ou
authors.affiliation: State Key Laboratory of Organic Geochemistry, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences, Guangzhou 510640, China; University of Chinese Academy of Sciences, Beijing 100049, China.
authors.forename: Jiabin
authors.initials: J
authors.lastname: Jin
authors.affiliation: State Key Laboratory of Organic Geochemistry, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences, Guangzhou 510640, China. Electronic address: pengx@gig.ac.cn.
authors.forename: Xianzhi
authors.initials: X
authors.lastname: Peng
mesh_terms: D002853:Chromatography, Liquid / Q000379:methods; D006801:Humans; D006900:Hydroxylation; D011084:Polycyclic Aromatic Hydrocarbons / Q000378:metabolism / Q000652:urine*; D053719:Tandem Mass Spectrometry
chemical_list: D011084:Polycyclic Aromatic Hydrocarbons
keywords: Human urine; Liquid chromatography–high resolution mass spectrometry; Liquid chromatography–triple quadruple mass spectrometry; Metabolite identification; Monohydroxylated polycyclic aromatic hydrocarbons; Quasi-targeted analysis