一个集成识别新方法Psychoactive Substances

一个集成识别新方法Psychoactive Substances

The emergence of new psychoactive substances (NPS), or designer drugs, is a continuing issue for drug enforcement agencies. These drugs are designed to mimic the effects of controlled substances but circumvent controlled substances legislation with a slightly modified novel chemical structure. In Europe, 100 such drugs were reported to the European Union (EU) monitoring agency in 2015, an increase of 25% on the previous year. And in 2013, there were around 35,000 seizures of NPS. Ever since, the global rate of new occurences varied between 50 and 100 per year. The perceived legality of these substances may give consumers the false impression that they are safer than controlled drugs. However, they can in fact be more toxic than the substances they seek to mimic including drastic side effects.

执行的挑战是，从本质上讲，这些物质尚未被描述，这意味着缺乏参考标准来促进其检测。在欧盟，海关当局在进入欧洲时检测NPS起着至关重要的作用。但是，大多数海关实验室无法使用高级分析工具，例如核磁共振（NMR）或高分辨率串联质量光谱法（HR-MS/MS）。

In the EU, the Joint Research Centre of the European Commission is responsible for identifying unknown substances seized by customs. The Joint Research Centre established a research project to help advance the rapid identification of NPS. As part of this, they conducted a study to characterize two drugs sent from China that were seized by European customs on their way to a buyer. The buyer intended to purchase 5F-AMB, a synthetic cannabinoid, and Clonazolam, a designer benzodiazepine. These drug types are often used together to either enhance one drug’s high or reduce its adverse effects. The team explored how integrating information from different techniques and instruments can be used to achieve full analytical confirmation of a new unknown substance.

A Series of Analyses
海关实验室可以使用气相色谱质谱法（GC-MS）或傅立叶变换红外（FTIR）光谱进行常规物质分析。这些技术可以指示未知物质的化学结构，但不能完全识别。如果该物质先前是已知的或通过光谱库搜索和匹配，则它们可以足够。对于本研究中的两个样本，第一个样本的GC-MS和FTIR与5F-AMB的现有分析数据非常匹配。第二个样本与现有数据不匹配，但与现有光谱的基于吲唑的合成大麻素相似，称为AB-CHMINACA。

研究人员在Bruker Avance III HD 600光谱仪上在300 K上获得了两个样品的NMR光谱，该光谱仪配备了5 mM QCI冷冻探针，从而允许结构阐明。
然后，他们进行了HR-MS/MS，以获得准确的质谱和单异位素质量的精确测定。该数据与NMR光谱数据一致。NMR数据还促进了片段化匹配，因为该分子的理论结构已知。
该小组还对药物样品进行了拉曼光谱。当与NMR数据结合使用时，该数据使他们能够确认两种物质的提议结构。

危险的组合
整合从一系列分析中获得的信息，研究人员将这些物质确定为5F-AMB和另一个合成大麻素APP-Chminaca，也称为PX-3。买方打算购买一种合成大麻素和一种苯二氮卓类药物，大概是因为它们的协同作用。但是研究结果表明，他们将收到两种合成大麻素。这些物质的作用类似于大麻，但具有更大的毒性，如果一起食用，可能会导致严重的中毒。作者说，结果突出了NPS对消费者构成的危害。

研究人员指出，即使GC-MS和FTIR可以提供有关NP的大量信息，但仍需要其他技术来进行完整的分析确认。GC-MS和FTIR适用于常规控制，因为它们快速且经济高效。如果与现有数据匹配，它们就足以确认物质的结构。但是，研究人员说，低分辨率的MS仪器（如常规控制中通常使用的仪器）将无法确认新的未知物质的化学结构。在确认NP的结构仍然具有挑战性的同时，他们说，通过完整的综合分析策略，他们的方法允许对未知物质的快速和完整的表征。

Innovation Builds
In this study, the researchers used a Bruker Avance NMR spectrometer. The latest edition in this series is the Avance Neo, which builds on the innovation brought to each previous generation. The Avance Neo offers enhanced digital control, improved dynamic range and even greater flexibility and scalability. One major feature is its ‘transceive’ technology, in which each NMR channel acts as both transmitter and receiver. This allows each channel to operate as an independent spectrometer, facilitating multi-receive experiments with ease. The Avance Neo includes a power distribution unit for ease of use and system power control, an embedded acquisition server and comes equipped with Bruker’s industry-standard TopSpin software.

法医药物测试的端到端解决方案
Bruker offers the broadest range of analytical techniques used globally in forensic drug analysis by law enforcement today. The portfolio includes benchtop and floor-standing NMR, optical methods like FTIR and Raman spectroscopy and mass spectrometry. This makes Bruker the only end-to-end solution provider with applications tagging into every stage of narcotics identification and quantification, from place of seizure where early detection is key to comprehensive in-depth analysis of new and unknown substances at high-performance forensic laboratories. We enable our customers to generate consistent analytical data for legal proceedings via various orthogonal technologies.

参考
Vicente JL，Chassaigne H，Holland MV等。新的精神活性物质的系统分析表征：案例研究。法医学国际2016年；265：107-115。