title: Fragmentation study of hexanitrostilbene by ion trap multiple mass spectrometry and analysis by liquid chromatography/mass spectrometry.
abstract: The fragmentation pathways of three explosive compounds with similar structures, hexanitrostilbene (HNS), cyclotrimethylene trinitramine (RDX), and 2,4,6-trinitrotoluene (TNT), have been investigated by multiple mass spectrometry (MSn, n = 1, 2, 3) with electrospray ionization (ESI) and atmospheric pressure chemical ionization (APCI) sources. The electron capture mechanism for these compounds in negative ion APCI and ESI mode differs from the usual negative ion mechanism, deprotonation or addition of other species. This was shown for HNS and TNT, which both gave a [M]- anion but not a [M-H]- ion in APCI, and the [M]- anion of HNS was observed in ESI. The quantitative analysis of HNS was performed by liquid chromatography (LC)/ESI-MS, and the results obtained by the internal standard (ISTD) method were compared with those from the external standard (ESTD) method, demonstrating that both quantitation approaches are useful, with good sensitivity, reproducibility and linearity, and ESTD is preferable in routine applications.
authors.affiliation: The Key Lab of Bioorganic Chemistry and Molecular Engineering, Ministry of Education, Institute of Analytical Chemistry, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China.
authors.forename: Xiaofang
authors.initials: X
authors.lastname: Fu
authors.forename: Yong
authors.initials: Y
authors.lastname: Zhang
authors.forename: Shenhua
authors.initials: S
authors.lastname: Shi
authors.forename: Fei
authors.initials: F
authors.lastname: Gao
authors.forename: Dawei
authors.initials: D
authors.lastname: Wen
authors.forename: Wei
authors.initials: W
authors.lastname: Li
authors.forename: Yiping
authors.initials: Y
authors.lastname: Liao
authors.forename: Huwei
authors.initials: H
authors.lastname: Liu
mesh_terms: D002851:Chromatography, High Pressure Liquid; D053834:Explosive Agents / Q000032:analysis / Q000737:chemistry*; D015394:Molecular Structure; D021241:Spectrometry, Mass, Electrospray Ionization / Q000379:methods*; D013267:Stilbenes / Q000032:analysis / Q000737:chemistry*; D053719:Tandem Mass Spectrometry / Q000379:methods*; D014227:Triazines / Q000032:analysis / Q000737:chemistry; D014303:Trinitrotoluene / Q000032:analysis / Q000737:chemistry
chemical_list: D053834:Explosive Agents; D013267:Stilbenes; D014227:Triazines; C522373:hexanitrostilbene; D014303:Trinitrotoluene; C009160:cyclonite