中文摘要：

利用电喷雾离子化四级杆飞行时间串联质谱（ESI-Q-TOF）技术,以四物汤类方为例,建立了类方成分的液质联用分析质谱库。利用Masslynx工作站的Chromalynx模块的检索和与质谱库比较的功能,可以快速鉴定色谱图中各个色谱峰。此方法可应用于液质联用检测系统的谱库检测,提高了对类方成分鉴定的效率和可靠性。本质谱库共收录了液质联用条件下57个四物汤类方标准品的质谱信息,包括正负离子模式下各成分的保留时间、准分子离子峰及其碎片离子的精确质量数。该质谱库支持标准NIST谱图检索及比对方法,可自动完成总离子流色谱图中各色谱峰的识别、质谱图提取及鉴定。

英文摘要：

High performance liquid chromatography mass library for traditional Chinese medicine （ TCM） formulae ingredients identification was established on quadrupole time of flight mass spectrometry with electrospray ionization interface. By Chromalynx module in Masslynx workstation,peak detection,library search and ingredient identification could be rapidly performed. The establishing method could be applied on HPLC/UPLC-ESI-MS system to improve the efficiency and accuracy of ingredients identification in categorized formulae analysis. In this study,Si-Wu decoction categorized formulae were selected as an example to demonstrate the library establishment and application. The LC/MS/MS Library contains a total of 57 standard references of Si-Wu decoction categorized formulae,including the retention time,exact molecular weights of parent and fragment ions in positive and negative scan mode. The library supports the standard NIST spectra search and comparison methods.