全氟及多氟烷基物質（per- and polyfluoroalkyl substances, PFAS）是一類人工合成的有機氟化合物，因其化學穩定性以及防水防油的特性，於工業產品和民生用品中被廣泛使用。由於 PFAS 具有環境持久性、遷移性及潛在健康危害，其在地下水與飲用水中的存在已成為重要的議題。因此，需透過具高靈敏度與覆蓋面廣的分析方法來瞭解水體中 PFAS 的存在情形。本研究利用基於高解析質譜的非標的分析流程分析地下水與飲用水中 PFAS 之組成。樣本以固相萃取進行前處理後，再以液相層析串聯高解析質譜（LC-HRMS）進行分析。接著，透過建立的 PFAS 可疑物清單篩選潛在的 PFAS 訊號，再進一步利用 MS/MS 圖譜與標準品圖譜、線上資料庫比對及利用 in silico 碎片預測工具進行結構註釋，並依據取得之證據賦予鑑定信心等級。最後，再將鑑定到之化合物進行定量與半定量分析。三個水樣中共鑑定到 32 種 PFAS，其中地下水樣本 A 鑑定到 30 種，地下水樣本 B 則鑑定到 20 種，飲用水樣本鑑定到 19 種。水樣的 PFAS 組成以全氟烷基羧酸類（PFCAs）與全氟烷基磺酸類（PFSAs）為主，且同時包含傳統與替代的 PFAS。定量與半定量結果顯示，三個水樣具有不同的 PFAS 濃度分布。地下水樣本 A 中同時存在傳統 PFAS 與短鏈 PFAS，地下水樣本 B 則以短鏈 PFAS 為主，而飲用水樣本中則以 PFSAs 為主要組成。本研究顯示基於高解析質譜的非標的分析方法能夠有效分析地下水與飲用水中 PFAS。因此，僅依賴標的分析可能無法完全了解水體中 PFAS 的種類與組成特徵，需結合非標的分析方法才能更全面地呈現水樣中的 PFAS 組成與污染特徵。

Per- and polyfluoroalkyl substances (PFAS) are synthetic organofluorine compounds that have been widely used in industrial and consumer products and have received increasing attention because of their environmental persistence and potential health effects. Their occurrence in groundwater and drinking water highlights the importance of understanding PFAS composition in water samples. In this study, an HRMS-based non-targeted analysis workflow was applied to profile PFAS in groundwater and drinking water. Water samples were extracted by solid-phase extraction and analyzed using LC-HRMS. Potential PFAS features were screened using a constructed suspect list and their structures were further annotated based on database matching and in silico prediction, with identification confidence levels assigned according to the available evidence. Finally, the identified compounds were subjected to quantitative and semi-quantitative analysis. A total of 32 PFAS were identified across the three water samples, including 30 in groundwater sample A, 20 in groundwater sample B, and 19 in the drinking water sample. The PFAS profiles were mainly composed of perfluoroalkyl carboxylic acids (PFCAs) and perfluoroalkyl sulfonic acids (PFSAs) and included both conventional and alternative PFAS. Quantitative and semi-quantitative results showed different PFAS concentration profiles among the samples: groundwater sample A was characterized by both conventional and short-chain PFAS, groundwater sample B was dominated by short-chain PFAS, and the drinking water sample was mainly characterized by PFSAs. These findings suggest that targeted analysis alone may not fully represent PFAS diversity in water samples, and that HRMS-based non-targeted analysis can provide complementary information on PFAS composition.

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