Urban stormwater runoff is a major source of pollutants into receiving water bodies. The pollutant profile of stormwater samples collected from an Australian creek during a major storm event in 2020 was investigated using high-resolution mass spectrometry and chemometric tools. The samples were solid phase-extracted and analyzed by liquid chromatography coupled to a quadrupole time-of-flight mass spectrometer (LC-QToF-MS/MS). The detected features were prioritized using two independent but complementary workflows to identify the highly abundant stormwater-related compounds. A total of 174 features were detected at elevated levels during the storm. Four compounds were identified to a confidence level of 1 and 11 at level 2, including nonpolymeric surfactants, plastic additives, rubber and resin-related products, and natural products. Forty two percent were characterized as oligomers such as poly(ethylene glycol) (PEG)-related compounds and octylphenol ethoxylates. Due to a lack of database experimental data, many compounds remained unidentified. Compounds belonging to the same class were clustered using Global Natural Product Social (GNPS) Molecular Networking analysis, highlighting the benefit of this platform in environmental analysis. The prioritization workflow used here is characterized as an effective tool for assessing key stormwater-related compounds and identifying which should receive attention in assessing the environmental effects of stormwater-related chemicals.

中文翻译：

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澳大利亚小溪雨水的高分辨率质谱分析

城市雨水径流是流入受纳水体的污染物的主要来源。使用高分辨率质谱和化学计量工具对 2020 年一次重大风暴事件期间从澳大利亚小溪收集的雨水样本的污染物概况进行了调查。对样品进行固相萃取，并通过与四极杆飞行时间质谱仪 (LC-QToF-MS/MS) 联用的液相色谱进行分析。使用两个独立但互补的工作流程对检测到的特征进行优先排序，以识别高度丰富的雨水相关化合物。风暴期间总共检测到 174 个高水平特征。四种化合物的置信水平为 1 级和 11 级为 2 级，包括非聚合表面活性剂、塑料添加剂、橡胶和树脂相关产品以及天然产品。42% 的特征是低聚物，例如聚乙二醇 (PEG) 相关化合物和辛基酚乙氧基化物。由于缺乏数据库实验数据，许多化合物仍未得到鉴定。使用全球天然产物社交 (GNPS) 分子网络分析对属于同一类别的化合物进行聚类，突出了该平台在环境分析中的优势。这里使用的优先级工作流程是一种有效的工具，用于评估与雨水相关的关键化合物，并确定在评估与雨水相关的化学品的环境影响时应注意哪些化合物。使用全球天然产物社交 (GNPS) 分子网络分析对属于同一类别的化合物进行聚类，突出了该平台在环境分析中的优势。这里使用的优先级工作流程是一种有效的工具，用于评估与雨水相关的关键化合物，并确定在评估与雨水相关的化学品的环境影响时应注意哪些化合物。使用全球天然产物社交 (GNPS) 分子网络分析对属于同一类别的化合物进行聚类，突出了该平台在环境分析中的优势。这里使用的优先级工作流程是一种有效的工具，用于评估与雨水相关的关键化合物，并确定在评估与雨水相关的化学品的环境影响时应注意哪些化合物。