Retrospective in silico screening of analytical data for the identification of new or emerging disinfection by-products in drinking waters could be useful to assess quality and potential hazards, as well as help implement mitigation procedures more rapidly. Herein, the first study coupling ion exchange chromatography (IC) with high resolution mass spectrometry (HRMS) for the determination of halogenated carboxylic acid disinfectant by-products is reported. Separation was achieved using a Metrohm A Supp 5 column and a Na₂CO₃/NaHCO₃ gradient eluent from 1/0.31 to 10/3.1 mM. A variety of solid phase extraction (SPE) sorbents were tested for added selectivity to organic ions and Isolute ENV+ cartridges were selected because of their best overall extraction performance. Method LODs were in the μg L⁻¹ concentration range, with R² ≥ 0.99 for all the analytes, and isobaric ions could be easily discriminated using HRMS. The method was applied to municipal drinking water. Targeted quantitative analysis revealed the presence of 10 haloacetic acids at levels not exceeding the limits set by WHO and USEPA. Furthermore, suspect screening for additional halogenated carboxylic acids via retrospective HRMS data analysis also indicated the presence of other iodinated HAAs and chlorinated propionic acids, of which one (i.e. monochloropropionic acid) is discussed here for the first time. Most importantly, several potential suspects could be eliminated from further consideration through HRMS data analysis alone. To our knowledge, this represents the first time that a retrospective IC-HRMS screen of halogenated carboxylic acids in drinking water has been reported.

对分析数据进行回顾性计算机模拟筛选，以识别饮用水中的新的或正在出现的消毒副产物，可能有助于评估质量和潜在危害，并有助于更快地实施缓解程序。本文中，首次报道了将离子交换色谱法（IC）与高分辨率质谱（HRMS）结合用于测定卤代羧酸消毒剂副产物的方法。使用瑞士万通A Supp 5色谱柱和Na ₂ CO ₃ / NaHCO _{3进行分离}梯度洗脱液从1 / 0.31到10 / 3.1 mM。测试了各种固相萃取（SPE）吸附剂对有机离子的选择性，并选择了Isolute ENV +柱，因为它们具有最佳的整体萃取性能。方法LOD处于μgL ^-1浓度范围内，R ²所有分析物的≥0.99，并且使用HRMS可以轻松地区分同量异位离子。该方法适用于市政饮用水。有针对性的定量分析表明，存在的10种卤代乙酸的含量不超过WHO和USEPA设定的限值。此外，通过回顾性HRMS数据分析对其他卤代羧酸的可疑筛查还表明存在其他碘化HAA和氯化丙酸，此处首次讨论了其中的一种（即一氯丙酸）。最重要的是，仅通过HRMS数据分析就可以从进一步考虑中消除一些潜在的嫌疑人。据我们所知，这是首次报道了饮用水中卤代羧酸的回顾性IC-HRMS筛选。