Analysis of quaternary ammonium compounds in estuarine sediments by LC-ToF-MS: very high positive mass defects of alkylamine ions as powerful diagnostic tools for identification and structural elucidation.
Analysis of quaternary ammonium compounds in estuarine sediments by LC-ToF-MS: very high positive mass defects of alkylamine ions as powerful diagnostic tools for identification and structural elucidation.
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DOI：
10.1021/ac900900y
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发表时间：
2009-10-01
影响因子：
7.4
通讯作者：
Brownawell, Bruce J.
中科院分区：
文献类型：
--
作者：
Li, Xiaolin;Brownawell, Bruce J.
A sensitive and robust method of analysis for quaternary ammonium compounds (QACs) in marine sediments is presented. Methods for extraction, sample purification, and HPLC-Time-of-Flight-MS analysis were optimized, providing solutions to problems associated with analysis of QACs, such as dialkyldimethylammonium (DADMAC) and benzalkonium (BAC) compounds experienced previously. Recognized in this study are the exceptionally high positive mass defects characteristic of alkylammonium or protonated alkylamine ions. No alternative and chemically-viable elemental formulas exist within 25.2 mDa when the number of double bond equivalents is low, effectively allowing facile discrimination of this compound class in complex mixtures. Accurate mass measurements of diagnostic collision induced dissociation fragment ions and heavy isotope peaks were obtained and also seen to be uniquely heavy compared to other elemental formulae. In the case of BACs, the ability to resolve masses of alkylamine fragment ions is greater than it is for molecular ions, opening up a wide range of potential applications. The power of utilizing a combination of approaches is illustrated with the identification of non-targeted DADMAC C8:C8 and C8:C10, two widely used biocides previously unreported in environmental samples. Concentrations of QACs in sewage-impacted estuarine sediments (up to 74 μg/g) were higher than concentrations of other organic contaminants measured in the same or nearby samples, suggesting further study is needed.
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