GNPS REFRAME DRUG CCS LIBRARY

This library contains MS/MS spectra collected from mixtures of drug compounds from the Reframe drug library (https://reframedb.org/). The compound name includes the mean collision cross section (CCS) values from triplicate acquisition, and COV <2%. Data was collected on a timsTOF Pro 2 in positive ESI mode at 20eV and 40eV CE. Feature extraction and annotations were processed in Metaboscape 2025b. These annotations have been filtered for an MSMS score >200. The spectral library was created by Victoria Deleray [e-mail] in the Dorrestein Lab at the University of California, San Diego.

本谱图库包含从Reframe药物库（Reframe drug library，https://reframedb.org/）的药物化合物混合物中采集得到的串联质谱（MS/MS）谱图。化合物名称附带三次重复采集得到的平均碰撞截面积（CCS）数值，且变异系数（COV，Coefficient of Variation）小于2%。数据采集使用timsTOF Pro 2质谱仪，采用正模式电喷雾电离（ESI）模式，碰撞能量（CE，Collision Energy）分别设置为20eV与40eV。特征提取与注释流程均在Metaboscape 2025b中完成。已对注释结果进行过滤，仅保留串联质谱评分大于200的条目。本谱图库由美国加州大学圣迭戈分校Dorrestein实验室的Victoria Deleray（邮箱：[e-mail]）构建。