Related Experiment Video
Updated: May 31, 2026
14:44
Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
Published on: December 16, 2013
EAD-MS/MS-driven intelligent structure prediction and NMR fast structure elucidation framework for nitazene analogs
Cui-Mei Liu1, Yu Du2, Bo-Yu Huang3
1Key Laboratory of Drug Monitoring and Control, Drug Intelligence and Forensic Center, Ministry of Public Security, Beijing 100193, China.
Forensic Science International
|May 29, 2026
Summary
New software using mass spectrometry aids in identifying potent nitazene analog opioids. This tool, combined with NMR, speeds up structural analysis for better control of these new psychoactive substances.
Area of Science:
- Forensic Chemistry
- Analytical Chemistry
- Pharmacology
Background:
- Nitazene analogs, a new class of potent opioids with a 2-benzylbenzimidazole core, are emerging as significant new psychoactive substances (NPS).
- In China, nitazene analogs were designated as the third NPS class subject to generic control as of July 1, 2025, following fentanyl analogs and synthetic cannabinoids.
- Effective control requires rapid identification and structural elucidation methods.
Purpose of the Study:
- To develop an automated mass spectrometry intelligent elucidation (MSIE) software for the rapid identification and structure prediction of nitazene analogs.
- To establish a comprehensive structure confirmation workflow utilizing NMR spectroscopy.
- To create an integrated MS-NMR platform for robust technical support in the generic control of nitazene analogs.
Main Methods:
- Developed MSIE software utilizing mass spectrometry fragmentation pathways and characteristic fragment ions from 14 nitazene substances under electron-activated dissociation (EAD).
- Established a structure confirmation workflow based on Nuclear Magnetic Resonance (NMR) spectroscopic characteristics.
- Integrated mass spectrometry (MS) and NMR techniques into a unified analytical platform.
Main Results:
- The MSIE software demonstrated capability for rapid early warning and structure prediction of nitazene analogs.
- The NMR-based workflow significantly reduced the time required for structural verification of these compounds.
- The integrated MS-NMR platform provides reliable data for forensic and pharmaceutical analysis.
Conclusions:
- The developed automated MSIE software and integrated MS-NMR platform offer efficient solutions for the identification and structural verification of nitazene analogs.
- These advancements provide crucial technical support for the generic control of nitazene analogs, addressing challenges in forensic and pharmaceutical settings.
- The study highlights the importance of advanced analytical techniques in managing the emergence of new psychoactive substances.
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