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Updated: Jul 20, 2026

Technical Approach for Structural Analysis of an Unknown Compound in Huoxiang Zhengqi Oral Liquid based on Linear Ion Trap Mass Spectrometry
Published on: April 3, 2026
Fragmentation study of hexanitrostilbene by ion trap multiple mass spectrometry and analysis by liquid
Xiaofang Fu1, Yong Zhang, Shenhua Shi
1The 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.
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.
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