Establishment and Application of High Performance Liquid Chromatography-Mass Spectral Library for Formulae Ingredients Identification of Traditional Chinese Medicine
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.