title: Characterization of TATP gas phase product ion chemistry via isotope labeling experiments using ion mobility spectrometry interfaced with a triple quadrupole mass spectrometer.
abstract: Identification of the fragment ion species associated with the ion reaction mechanism of triacetone triperoxide (TATP), a homemade peroxide-based explosive, is presented. Ion mobility spectrometry (IMS) has proven to be a key analytical technique in the detection of trace explosive material. Unfortunately, IMS alone does not provide chemical identification of the ions detected; therefore, it is unknown what ion species are actually formed and separated by the IMS. In IMS, ions are primarily characterized by their drift time, which is dependent on the ion׳s mass and molecular cross-section; thus, IMS as a standalone technique does not provide structural signatures, which is in sharp contrast to the chemical and molecular information that is generally obtained from other customary analytical techniques, such as NMR, Raman and IR spectroscopy and mass spectrometry. To help study the ion chemistry that gives rise to the peaks observed in IMS, the hardware of two different commercial IMS instruments has been directly coupled to triple quadrupole (QQQ) mass spectrometers, in order to ascertain each ion׳s corresponding mass/charge (m/z) ratios with different dopants at two temperatures. Isotope labeling was then used to help identify and confirm the molecular identity of the explosive fragment and adduct ions of TATP. The m/z values and isotope labeling experiments were used to help propose probable molecular formulas for the ion fragments. In this report, the fragment and adduct ions m/z 58 and 240 of TATP have been confirmed to be [C3H6NH·H](+) and [TATP·NH4](+), respectively; while the fragment ions m/z 73 and 89 of TATP are identified as having the molecular formulas [C4H9NH2](+) and [C4H9O2](+), respectively. It is anticipated that the work in this area will not only help to facilitate improvements in mobility-based detection (IMS and MS), but also aid in the development and optimization of MS-based detection algorithms for TATP.
authors.affiliation: ORISE Fellow at the U.S. Department of Homeland Security, Science & Technology Directorate, Transportation Security Laboratory, USA.
authors.forename: Jill
authors.initials: J
authors.lastname: Tomlinson-Phillips
authors.affiliation: Battelle Memorial Institute, 2900 Fire Rd, Suite 201, Egg Harbor Township, NJ 08234, USA.
authors.forename: Alfred
authors.initials: A
authors.lastname: Wooten
authors.affiliation: ORISE Fellow at the U.S. Department of Homeland Security, Science & Technology Directorate, Transportation Security Laboratory, USA; DuPont Central Research and Development, Experimental Station, Wilmington, DE, USA.
authors.forename: Joseph
authors.initials: J
authors.lastname: Kozole
authors.affiliation: U.S. Department of Homeland Security, Science & Technology Directorate, Transportation Security Laboratory, Atlantic City International Airport, NJ 08405, USA.
authors.forename: James
authors.initials: J
authors.lastname: Deline
authors.affiliation: Global Systems Technologies, 2511 Fire Rd, Egg Harbor Township, NJ 08234, USA.
authors.forename: Pamela
authors.initials: P
authors.lastname: Beresford
authors.affiliation: U.S. Department of Homeland Security, Science & Technology Directorate, Transportation Security Laboratory, Atlantic City International Airport, NJ 08405, USA. Electronic address: Jason.Stairs@hq.dhs.gov.
authors.forename: Jason
authors.initials: J
authors.lastname: Stairs
mesh_terms: D000641:Ammonia / Q000737:chemistry; D002247:Carbon Isotopes; D003903:Deuterium; D053834:Explosive Agents / Q000032:analysis* / Q000737:chemistry; D005740:Gases / Q000032:analysis / Q000737:chemistry; D006573:Heterocyclic Compounds, 1-Ring / Q000032:analysis* / Q000737:chemistry; D007553:Isotope Labeling; D013058:Mass Spectrometry / Q000379:methods; D010545:Peroxides / Q000032:analysis* / Q000737:chemistry
chemical_list: D002247:Carbon Isotopes; D053834:Explosive Agents; D005740:Gases; D006573:Heterocyclic Compounds, 1-Ring; D010545:Peroxides; C495284:triacetone triperoxide; D000641:Ammonia; D003903:Deuterium
keywords: Explosives; Explosives detection; Ion chemistry; Ion mobility spectrometry (IMS); Isotope labeling; Mass spectrometry (MS); Molecular formula; Product ion; TATP