Acta Scientiarum Naturalium Universitatis Pekinensis ›› 2022, Vol. 58 ›› Issue (4): 711-720.DOI: 10.13209/j.0479-8023.2022.027

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Identification of Iodinated Disinfection Byproducts in Groundwater from Hebei Province Using Iodide-Based Nontarget Screening

ZHONG Wei, LIU Siqi, DONG Yanran, XU Nan†    

  1. Key Laboratory for Heavy Metal Pollution Control and Reutilization, School of Environment and Energy, Peking University Shenzhen Graduate School, Shenzhen 518055
  • Received:2021-05-19 Revised:2021-06-04 Online:2022-07-20 Published:2022-07-20
  • Contact: XU Nan, E-mail: xunan(at)


钟蔚, 刘思琪, 董艳冉, 许楠    

  1. 深圳市重金属污染控制与资源化重点实验室, 北京大学深圳研究生院环境与能源学院, 深圳 518055
  • 通讯作者: 许楠, E-mail: xunan(at)
  • 基金资助:
    国家自然科学基金(51879003)和深圳市科技计划(JCYJ20200109140616774, GXWD20201231165807007-20200810165349001)资助 


A complete set of nontargeted analysis method was established by combining the high-resolution MS and the characteristic mass spectrometry properties of iodinated disinfection byproducts (I-DBPs). Groundwater samples were collected from 17 sites in Hebei Province, and an integrated nontarget screening workflow was developed and implemented to identify the category, quantity and distribution of I-DBPs in the groundwater samples. As a result, a total of 2408 suspect I-DBPs ions including isomers were screened, of which 839 unique mass-to-charge ratios were identified, much higher than the numbers reported by previous studies. Among the suspect I-DBPs ions, the structures were carefully analyzed for precursors which were detected with top 10 the most abundant iodide ions in their MS/MS spectra, and the top 2 suspect ions were identified as phenolic I-DBPs, whose developmental toxicity are tens to hundreds of times higher than the corresponding aliphatic DBPs. Further analysis confirmed that the phenolic I-DBPs were one of the main categories of all the I-DBPs detected in samples. Finally, the distribution characteristics of 2408 suspect ions were analyzed based on principal component analysis (PCA). According to the PCA, 3 sites significantly different from other sampling sites were screened as outlier sites. The suspect ions were clustered into 4 classes using Gaussian mixture model according to their loading scores, and ions from 3 of 4 classes were identified as the diagnostic pollutants for 3 outlier sites respectively. The results highlighted the differences and complexity of I-DBPs in groundwater of Hebei Province.

Key words:


联合高分辨质谱和碘化消毒副产物(I-DBPs)的特征质谱性质, 建立一套完整的非靶向分析方法。以河北省17口监测井为研究对象, 筛查地下水样品中I-DBPs的种类、数量及分布。共筛选出含有同分异构体的I-DBPs疑似离子2408种, 其中不同质荷比的数量为839, 远高于以往研究报道的I-DBPs数量。疑似I-DBPs离子中, 对碘离子响应强度排前十位的离子进行结构鉴定, 其中响应强度排前两位的两种离子被鉴定为酚类I-DBPs, 其发育毒性比对应的脂肪族I-DBPs高数十至数百倍。进一步的分析结果表明, 酚类I-DBPs是样品中主要的I-DBPs 类型之一。最后, 通过主成分分析, 讨论2408种疑似I-DBPs的分布特征。根据主成分分数, 筛选出明显偏离其他采样点的3个采样点。根据装载因子, 通过高斯混合模型对疑似I-DBPs进行聚类, 得到4类离子, 其中3类离子分别属于3个离群采样点的特征污染物。这些结果表明, I-DBPs的分布在河北省内的不同地区具有明显的差异性和复杂性。

关键词: 碘化消毒副产物(I-DBPs), 非靶向筛查, 高分辨质谱, 地下水, 主成分分析