title: Characterization of unknown brominated disinfection byproducts during chlorination using ultrahigh resolution mass spectrometry.
abstract: Brominated disinfection byproducts (Br-DBPs), formed from the reaction of disinfectant(s) with natural organic matter in the presence of bromide in raw water, are generally more cytotoxic and genotoxic than their chlorinated analogues. To date, only a few Br-DBPs in drinking water have been identified, while a significant portion of Br-DBPs in drinking water is still unknown. In this study, negative ion electrospray ionization ultrahigh resolution Fourier transform ion cyclotron resonance mass spectrometry (ESI FT-ICR MS) was used to characterize unknown Br-DBPs in artificial drinking water. In total, 441 formulas for one-bromine-containing products and 37 formulas for two-bromine-containing products, most of which had not been previously reported, were detected in the chlorinated sample. Most Br-DBPs have corresponding chlorine-containing analogues with identical CHO composition. In addition, on-resonance collision-induced dissociation (CID) of single ultrahigh resolved bromine containing mass peaks was performed in the ICR cell to isolate single bromine-containing components in a very complex natural organic matter spectrum and provide structure information. Relatively abundant neutral loss of CO2 was observed in MS-MS spectra, indicating that the unknown Br-DBPs are rich in carboxyl groups. The results demonstrate that the ESI FT-ICR MS method could provide valuable molecular composition and structure information on unknown Br-DBPs.
authors.affiliation: State Key Laboratory of Environmental Aquatic Chemistry, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences , Beijing 100085, China.
authors.forename: Haifeng
authors.initials: H
authors.lastname: Zhang
authors.forename: Yahe
authors.initials: Y
authors.lastname: Zhang
authors.forename: Quan
authors.initials: Q
authors.lastname: Shi
authors.forename: Hongdie
authors.initials: H
authors.lastname: Zheng
authors.forename: Min
authors.initials: M
authors.lastname: Yang
mesh_terms: D001966:Bromine / Q000032:analysis / Q000737:chemistry*; D004202:Disinfectants / Q000032:analysis / Q000737:chemistry*; D060766:Drinking Water / Q000032:analysis / Q000737:chemistry*; D054879:Halogenation; D006812:Humic Substances; D021241:Spectrometry, Mass, Electrospray Ionization / Q000379:methods*; D014874:Water Pollutants, Chemical / Q000032:analysis / Q000737:chemistry*; D018508:Water Purification; D014881:Water Supply / Q000032:analysis
chemical_list: D004202:Disinfectants; D060766:Drinking Water; D006812:Humic Substances; D014874:Water Pollutants, Chemical; D001966:Bromine