School of Pharmacy, China Pharmaceutical University, Nanjing, 210009, China; China National Narcotics Control Commission - China Pharmaceutical University Joint Laboratory on Key Technologies of Narcotics Control, Nanjing, 210009, China.
China National Narcotics Control Commission - China Pharmaceutical University Joint Laboratory on Key Technologies of Narcotics Control, Nanjing, 210009, China; Key Laboratory of Drug Monitoring and Control, Drug Intelligence and Forensic Center, Ministry of Public Security, Beijing, 100193, China.
Talanta. 2023 Dec 1;265:124830. doi: 10.1016/j.talanta.2023.124830. Epub 2023 Jun 15.
Synthetic cannabinoids, one of the most widely abused new psychoactive substances (NPS), are now placed under national control generally in China. Due to continuous modification of synthetic cannabinoid structure, an ongoing dilemma in the forensic laboratory is that newly emerging substances cannot be detected by established methods. Thus, the screening methods for simultaneous detection of known or unknown substances have become research hotspots. In this study, the ultra high performance liquid chromatography tandem triple quadrupole mass spectrometry (UPLC-QqQ-MS) with precursor ion scan (PIS) as acquisition mode was used for prescreening purposes of all possible synthetic cannabinoids-related substances. In detail, four common characteristic fragments, m/z of 144.0, 145.0, 135.1, and 109.0 corresponding to acylium-indole, acylium-indazole, adamantyl, and fluorobenzyl cation respectively, were selected for PIS mode, and their collision energies were optimized by 97 available synthetic cannabinoids standards with relevant structures. Those suspicious signals observed in the screening experiment were confirmed by ultra high performance liquid chromatography tandem quadrupole time-of-flight mass spectrometry (UPLC-QTOF-MS) via high-resolution MS and MS data obtained by full scan (TOF MS) and product ion scan mode. After methodological validation, the integrated strategy established above was applied to the screening and identification of the seized e-liquids, herbal blends and hair samples, confirming the presence of multiple synthetic cannabinoids in these samples. In particular, a novel synthetic cannabinoid was identified as 4 F-ABUTINACA, for which no relevant high-resolution mass spectrometry (HRMS) data has been retrieved until now, making this study the first to report the cleavage pattern of this compound in electrospray ionization (ESI) mass spectrometry. In addition, four other suspected by-products of the synthetic cannabinoids were found in the herbal blends and e-liquids, and their possible structures were also deduced via the information from high-resolution mass spectra.
合成大麻素是目前在我国范围内被普遍列管的新精神活性物质（NPS）之一，也是滥用最为广泛的物质之一。由于合成大麻素结构不断被修饰，给法庭科学实验室带来了新的挑战，即现有的检测方法无法检测到新出现的物质。因此，建立同时检测已知或未知物质的筛查方法成为了研究热点。本研究采用超高效液相色谱串联三重四极杆质谱（UPLC-QqQ-MS），以母离子扫描（PIS）为采集模式，用于筛查所有可能与合成大麻素相关的物质。具体来说，选择四个常见的特征碎片 m/z 144.0、145.0、135.1 和 109.0 作为 PIS 模式下的母离子，分别对应于酰基吲哚、酰基吲唑、金刚烷基和氟苄基阳离子，通过具有相关结构的 97 种合成大麻素标准品优化其碰撞能量。在筛查实验中观察到的可疑信号通过超高效液相色谱串联四极杆飞行时间质谱（UPLC-QTOF-MS）进行确证，通过全扫描（TOF MS）和产物离子扫描模式获得高分辨率 MS 和 MS 数据。方法学验证后，将上述综合策略应用于缴获的电子烟油、草药混合物和毛发样品的筛查和鉴定，结果在这些样品中均检测到多种合成大麻素。特别是，鉴定出一种新型合成大麻素 4-F-ABUTINACA，目前尚未检索到其相关高分辨率质谱（HRMS）数据，本研究首次报道了该化合物在电喷雾电离（ESI）质谱中的裂解模式。此外，在草药混合物和电子烟油中还发现了另外四种疑似合成大麻素的副产物，通过高分辨质谱信息推断出它们可能的结构。
