Database of ion mobility and tandem mas spectrometric data : characterization of chemical warfare agents, hydrolysis products and related compounds / by Paul A. D'Agostino and Claude L. Chenier.: D68-4/010-2012E-PDF

The unambiguous identification of chemical warfare agents requires the acquisition of data from at least two spectrometric/spectroscopic techniques, a requirement that typically results in multiple analyses on different instrumentation. It is now possible to acquire both ion mobility spectrometric (IMS) and tandem mass spectrometric (MSn, where n = 2 or 3) data during a single instrumental analysis using the Synapt HDMS. Chemical warfare agents, hydrolysis products and related compounds were analysed using the time-aligned parallel (TAP) fragmentation approach which yields both IMS and MSn data during a single instrumental analysis. Compounds were characterized and differentiated on the basis of their acquired IMS profiles and high resolution MSn data, which contained evidence of the [M+H]+ ion and typically three or more characteristic product ions. Examples of the usefulness of this identification method for chemical warfare agents are provided as well as an application demonstrating the unambiguous identification of the sarin hydrolysis products, isopropyl methylphosphonic acid and methylphosphonic acid, in the fill of an old rocket recovered from the CFB Suffield Military Training Range. This summary report also contains a 55 entry IMS and MSn database, created following characterization of available chemical warfare agents, hydrolysis products and related compounds.

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