The unpredictable pharmacological and toxicological effects associated with the recreational use of new psychoactive substances (NPS) represent a threat to the public health. Analysts are constantly facing a challenge to identify these designer drugs. In this article, five seized samples were submitted for analysis using ultra-high-performance liquid chromatography quadrupole time-of-flight mass spectrometry (UHPLC–QTOF-MS). To tentatively identify the NPS in the samples, the potential usage of an online mass spectral database (HighResNPS.com) was explored by searching the exact mass of the precursor ion and evaluating the fragmentation profile. This approach successfully identified a suspected candidate compound present in three of the five samples. However, conclusive identification of the remaining two was not possible, due to indistinguishable fragmentation profiles of positional isomers. Therefore, complementary analytical methodologies are of paramount importance. In light of the above, HighResNPS.com is a useful tool in presumptively identifying an NPS without a reference standard.

中文翻译：

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使用UHPLC-QTOF-MS和在线质谱数据库鉴定缉获物质中的新型精神活性物质

娱乐性使用新的精神活性物质（NPS）所带来的不可预测的药理和毒理作用对公众健康构成威胁。分析人员在识别这些设计师药物方面一直面临挑战。在本文中，将五个缉获的样品提交使用超高效液相色谱四极杆飞行时间质谱（UHPLC-QTOF-MS）进行分析。为了初步鉴定样品中的NPS，通过搜索前体离子的精确质量并评估碎片分布图，探索了在线质谱数据库（HighResNPS.com）的潜在用途。该方法成功地鉴定了五个样品中三个中存在的可疑候选化合物。但是，不可能对其余两个人进行最终鉴定，由于位置异构体的片段难以区分。因此，互补的分析方法至关重要。鉴于上述情况，HighResNPS.com是一个有用的工具，可以在没有参考标准的情况下推定NPS。