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Combination of high resolution mass spectrometry and a halogen extraction code to identify chlorinated disinfection
Yao Lu1, Zhi-Min Song2, Chao Wang3
1Shenzhen Environmental Science and New Energy Technology Engineering Laboratory, Tsinghua-Berkeley Shenzhen Institute, Shenzhen 518055, PR China; Key Laboratory of Microorganism Application and Risk Control of Shenzhen, Guangdong Provincial Engineering Research Center for Urban Water Recycling and Environmental Safety, Tsinghua Shenzhen International Graduate School, Tsinghua University, Shenzhen 518055, PR China.
Abstract:
Chlorination can lead to the formation of hazardous chlorinated disinfection byproducts (Cl-DBPs). We identified tyrosine (Tyr) and tryptophan (Trp) as precursors of toxic Cl-DBPs and developed a halogen extraction code to complement ultra performance liquid chromatography in tandem with high resolution mass spectrometry (UPLC-HRMS) in detecting and identifying Cl-DBPs. We detected 20 and 11 Cl-DBPs formed from chlorination of Tyr and Trp, respectively, and identified the structures of 15 Cl-DBPs. Fourteen structures were previously unreported. We also proposed the tentative formation pathways of these newly identified Cl-DBPs. Their incidence in real water sources demonstrated that these Cl-DBPs are likely to form during chlorination of reclaimed water. We computationally predicted the toxicity of these Cl-DBPs, which was relatively high, indicating that these Cl-DBPs could be hazardous and were of valid concern. Combining analytical data with the halogen extraction code can identify Cl-DBPs accurately from complex compounds. This analytical method can be used to identify Cl-DBPs of water treatment procedures in further studies.
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