Dr Maria Luisa Serralheiro

This data reports to LC-HRMS/MS analysis of aqueous extracts from a plant Verbascum betonicifolium from Algeria. From these data, chromatograms were established and from the mass analysis and mass fragmentation several proposal for the compounds present in this aqueous extract were done. The data to be interpreted the program from Bruker, DataAnalysis TM must be used. The data was obtained using Ultra High Performance Liquid Chromatography (UHPLC), and the eluted compounds from the chromatographic column were introduced into the electrospray ion source of a Quadrupole Time-of-Flight mass spectrometer (QToF Impact II, Bruker). The data was acquired using the Data Analysis 4.4™ software, from Bruker. The mass was acquired using: ion spray voltage, –3.5 kV; nebulizer gas (N2), 2.0 bars; dry gas (N2), 4.0 L.min−1; dry heater, 200 °C; collision cell energy, 5.0 eV; end plate offset, 500 V. Data acquisition was performed in full scan mode in the range of m/z 50–1500, acquisition rate of 1 Hz. The Auto MS/MS mode was used to confirm the fragment ions. The liquid chromatography mass spectrometry (LC-MS) acquisition data were processed using the Data Analysis 4.4™ software, to extract the mass spectral features from samples raw data. Chromatograms with the retention times for several compounds leaving the chromatographic column, with different exact masses, could be obtained and each mass peak fragmentation could be searched for.本数据集针对采自阿尔及利亚的毛蕊花（Verbascum betonicifolium）的水提物开展了液相色谱-高分辨串联质谱（LC-HRMS/MS）分析。基于该数据集生成了色谱图，并通过质谱分析与质谱裂解规律，对该水提物中的多种化合物提出了鉴定推测。 本数据集需使用布鲁克（Bruker）公司的DataAnalysis™软件进行解析。 本次分析采用超高效液相色谱（UHPLC）进行分离，色谱柱洗脱的组分被引入至布鲁克（Bruker）QToF Impact II型四极杆-飞行时间质谱仪的电喷雾离子源中。数据采集采用布鲁克公司的DataAnalysis 4.4™软件完成。 质谱采集参数设置如下：电喷雾电压-3.5 kV；雾化气（N₂）压力2.0 bar；干燥气（N₂）流速4.0 L·min⁻¹；干燥加热器温度200 ℃；碰撞池能量5.0 eV；端板偏移电压500 V。数据采集采用全扫描模式，扫描范围为m/z 50–1500，采集速率为1 Hz。自动串联质谱（Auto MS/MS）模式用于确认碎片离子。 本数据集的液相色谱-质谱（LC-MS）原始数据采用DataAnalysis 4.4™软件进行处理，以提取样品中的质谱特征信号。通过该处理可得到对应不同精确质量组分的色谱保留时间色谱图，并可对各质谱峰的裂解行为进行检索分析。