Dynamic changes of metabolite accumulation in Scrophulariae Radix based on liquid chromatography–tandem mass spectrometry combined with multivariate statistical analysis

Scrophulariae Radix is one of the most popular traditional Chinese medicines. The harvesting time of Scrophulariae Radix is closely related to the quality of products in this traditional Chinese medicine. The goal of the study is to analyze the dynamic changes of metabolite accumulation in Scrophulariae Radix. The difference of constituents in Scrophulariae Radix harvested at different times was analyzed by liquid chromatography with triple quadrupole-time of flight tandem mass spectrometry coupled with principal component analysis and partial least-square discriminant analysis. According to the accurate mass of molecular and product ions provided by triple quadrupole-time of flight tandem mass spectrometry, a total of 30 differential constituents were identified. Furthermore, the contents of ten index differential constituents in Scrophulariae Radix were simultaneously determined by liquid chromatography coupled with triple quadrupole-linear ion trap tandem mass spectrometry. Gray relational analysis was performed to evaluate the samples harvested at different times according to the contents of ten constituents. All of the results demonstrated that the quality of Scrophulariae Radix collected at traditional harvest time was better. This study will provide the basic information for revealing the dynamic change law of metabolite accumulation of Scrophulariae Radix and exploring its quality forming mechanism.