Structural Characterization of Nitazene Analogs by Mass Spectrometric Methods

This dataset includes Excel spreadsheets with the raw data from four studies that were completed as part of a National Institute of Standards and Technology (NIST), United States Department of Commerce (DOC), Measurement Science and Engineering (MSE) research grant (Award No. 60NANB23D092). The data were derived from the following studies: 1) electron ionization-mass spectrometry (EI-MS) characterization of 43 nitazene analogs, 2) electrospray ionization tandem mass spectrometry (ESI-MS/MS) characterization of 43 nitazene analogs, 3) a comparison of all ions fragmentation (AIF), in-source collision-induced dissociation (IS-CID), and collision-induced dissociation (CID) activation for 18 nitazene analogs analyzed with direct analysis in real time mass spectrometry (DART-MS), and 4) the characterization of oxygenated species for 18 nitazene analogs observed with DART-MS with both helium and nitrogen source gases. This data can be used for building EI, ESI, or DART mass spectral libraries and/tools for nitazene analog identification, to perform comparisons of query EI, ESI, or DART mass spectra, or be further analyzed to gain new insights into the mass spectral behavior of nitazene analogs.本数据集收录了美国商务部（United States Department of Commerce, DOC）下属国家标准与技术研究院（National Institute of Standards and Technology, NIST）测量科学与工程（Measurement Science and Engineering, MSE）研究项目（资助编号：60NANB23D092）项下四项已完成研究的原始数据Excel表格。相关数据源自以下四项研究：1）43种尼塔泽宁类类似物（nitazene analogs）的电子电离-质谱（electron ionization-mass spectrometry, EI-MS）表征；2）43种尼塔泽宁类类似物的电喷雾电离串联质谱（electrospray ionization tandem mass spectrometry, ESI-MS/MS）表征；3）针对18种尼塔泽宁类类似物，对比采用直接实时分析质谱（direct analysis in real time mass spectrometry, DART-MS）分析时，全离子碎裂（all ions fragmentation, AIF）、源内碰撞诱导解离（in-source collision-induced dissociation, IS-CID）与碰撞诱导解离（collision-induced dissociation, CID）三种离子激活方式的差异；4）采用氦气与氮气作为载气的DART-MS，对18种尼塔泽宁类类似物中检测到的含氧物种开展表征。本数据集可用于构建用于尼塔泽宁类类似物识别的EI、ESI或DART质谱库及相关工具，用于比对查询所得的EI、ESI或DART质谱图，亦可通过进一步分析，深入解析尼塔泽宁类类似物的质谱行为特征，获取全新研究见解。