LC-MS/MS Raw Files: Anthocyanin identification from mixed flavonoid populations in flowers by positive and negative mode LC-MS/MS

This data set includes the raw files for methanolic extracts of Clitoria ternatea and Viola sororia run in LC-MS/MS which we obtained for the purpose of qualitatively identifying anthocyanin and flavonol molecules present in such flowering plants. Anthocyanins are the primary pigments found in flowers and fruits and we aim to develop a rapid and sensitive mass spectrometry-based workflow to identify anthocyanins and their sugar an acyl substituents and differentiate them from a mixed flavonoid population. Targeting anthocyanins and flavonols, we first searched the MS1 data for high-mass (>300 Da) chromatographic peaks in the 5-12.5 minute region of our gradient where we expected such molecules to elute. After identifying potential peaks, we then searched the MS2 spectra associated with these peaks, based on the apparent parent mass in the MS1 domain, looking for obvious signs of anthocyanidin or flavonol aglycone fragments, which appear prominently under our fragmentation scheme below ∼350 Da. Once parent adducts and associated MS2 spectra were assigned, we then manually annotated the fragmentation spectra based on observed losses associated with various sugar or acid moieties being cleaved from the central aglycone structure.

本数据集涵盖蝶豆（Clitoria ternatea）与柔毛堇菜（Viola sororia）甲醇提取物的液相色谱-串联质谱（Liquid Chromatography-Tandem Mass Spectrometry, LC-MS/MS）原始分析数据，我们获取该数据集的目的是定性鉴定这两种显花植物中存在的花青素与黄酮醇类分子。花青素是花卉与果实中的主要色素，本研究旨在开发一套快速灵敏的基于质谱的分析流程，以鉴定花青素及其糖基与酰基取代基，并将其与混合类黄酮组分区分开来。针对花青素与黄酮醇类物质，我们首先在一级质谱（MS1）数据中，于洗脱梯度的5~12.5分钟区间内检索质量大于300 Da的色谱峰——该区间为我们预期此类分子的洗脱区域。识别出潜在色谱峰后，我们基于一级质谱域中观测到的母离子质量，检索与这些峰对应的二级质谱（MS2）谱图，寻找花青素苷元或黄酮醇苷元碎片的典型特征信号；在本实验的碎裂方案下，此类碎片信号在约350 Da以下区域会显著显现。完成母离子加合物与对应二级质谱谱图的归属后，我们根据观测到的、从核心苷元结构上断裂的各类糖基或酸性基团对应的质量损失，手动完成了碎裂谱图的注释工作。