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题名: Deconvolution of Soft Ionization Mass Spectra of Chlorinated Paraffins To Resolve Congener Groups
作者: Yuan, Bo; Alsberg, Tomas; Bogdal, Christian; MacLeod, Matthew; Berger, Urs; Gao, Wei; Wang, Yawei; de Wit, Cynthia A.
刊名: ANALYTICAL CHEMISTRY
出版日期: 2016-09-20
卷号: 88, 期号:18, 页码:8980-8988
DOI: 10.1021/acs.analchem.6b01172
部门归属: 环境化学与生态毒理学国家重点实验室
英文摘要: We describe and illustrate a three-step data-processing approach that enables individual congener groups of chlorinated-paraffins (CPs) to be resolved in mass spectra obtained from either-of two soft ionization methods: electron capture negative-ionization mass spectrometry (ECNI-MS) or atmospheric pressure chemical ionization mass spectrometry (APCI-MS). In the first step, general fragmentation pathways of CPs are deduced from analysis of mass spectra of individual CP congeners. In the-Second step, all possible fragment ions in the general fragmentation pathways of CPs with 10 to 20 carbon atoms are enumerated and compared to mass spectra of CP mixture standards, and a deconvolution algorithm is applied to identify fragment ions that are actually observed. In the third step, isotope permutations of the observed fragment ions are calculated and used to identify isobaric overlaps, so that mass intensities of indivichial CP congener groups can be deconvolved from the unresolved isobaric ion signal intensities in mass spectra. For a specific instrument; the three steps only need to be done once to enable deconvolution of CPs in unknown samples. This approach enables congener group-level resolution of CP mixtures in environmental samples, and: it opens up the possibility, for quantification of congener group.
收录类别: SCI
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内容类型: 期刊论文
URI标识: http://ir.rcees.ac.cn/handle/311016/35829
Appears in Collections:环境化学与生态毒理学国家重点实验室_期刊论文

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