Structural identification of isomers present in technical perfluorooctane sulfonate by tandem mass spectrometry
Structural identification of isomers present in technical perfluorooctane sulfonate by tandem mass spectrometry
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DOI：
10.1002/rcm.2383
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发表时间：
2006-01-01
影响因子：
2
通讯作者：
Oehme, M
中科院分区：
文献类型：
--
作者：
Langlois, I;Oehme, M
采用高效液-质联用技术对工业全氟辛烷磺酸盐(PFOS，C8F17SO3-)的异构体副产物结构进行了表征。离子捕集(IT)和三重四极杆(TQ)串联质谱仪(MS/MS)鉴定了10个全氟辛烷磺酸异构体，其中离子捕集MS/MS鉴定结果最好。除线性异构体外，主要副产物为含双全氟甲基的异构体和全氟甲基取代化合物。全氟甲基异构体的纯化组分可用于全氟异丙基-，5-全氟甲基-，4-全氟甲基-，3-全氟甲基和1-全氟甲基-全氟全氟辛烷磺酸的结构和保留时间的指认。全氟甲基全氟辛烷磺酸在工业全氟辛烷磺酸中的浓度太低，难以正确鉴定。由于共洗脱，双取代二全氟甲基异构体的保留时间无法正确分配。CF3基团的数目和位置可以从MS/MS谱中得到，这使得对异构体的明确识别成为可能。TQ-MS/MS也使我们能够鉴定出大多数异构体。版权所有(C)2006 John Wiley&Sons，Ltd.
The structures of isomeric by-products of technical perfluorooctane sulfonate (PFOS, C8F17SO3-) were characterized by high-performance liquid chromatography coupled to mass spectrometry. Ion trap (IT) as well as triple quadrupole (TQ) tandem mass spectrometry (MS/MS) identified ten PFOS isomers with best results being achieved by ion trap MS/MS. In addition to the linear isomer, the main by-products were isomers with geminal diperfluoromethyl groups and perfluoromethyl-substituted compounds. Purified fractions of the perfluoromethyl isomers allowed the elucidation of structures and the assignment of the retention times of perfluoroisopropyl-, 5-perfluoromethyl-, 4-perfluoromethyl-, 3-perfluoromethyl- and 1-perfluoromethyl-PFOS. The concentration of 2-perfluoromethyl-PFOS was too low in technical PFOS for a proper identification. Retention times of the geminal substituted diperfluoromethyl isomers could not be properly assigned due to co-elutions. The number and position of the CF3 groups can be derived from the MS/MS spectra, which allow an unequivocal identification of the isomers. TQ-MS/MS also allowed us to identify most of the isomers. Copyright (c) 2006 John Wiley & Sons, Ltd.