Rapid Identification of Chemical Constituents of Sanhua Decoction in Vivo and in Vitro and the Metabolites of Rhubarb Anthraquinone Aglycone by Ultra-High Performance Liquid Chromatography Coupled with Quadrupole Time-of-Flight Tandem Mass Spectrometry.

Sanhua Decoction (SHD) is a classic prescription for the treatment of stroke in the clinic. Based on the combination strategy in vitro and in vivo, the chemical constituents of SHD were characterized by ultra-high-performance liquid chromatography coupled with quadrupole time-of-flight tandem mass spectrometry, and the metabolites of five effective anthraquinone aglycones (emodin, chrysophanol, rhein, aloe-emodin, and physcion) of rhubarb in SHD were studied. A total of 222 compounds were isolated and identified in vitro, including 50 flavonoids and their glycosides, 41 coumarins, 22 anthraquinones, 22 tannins, 14 phenylpropanoids, 16 alkaloids, 18 organic acids and their esters, 14 lignans, six anthrones, and 19 other compounds. A total of 111 prototype components were isolated and identified in vivo. Among them, 26, 82, 101, and 46 prototype components and 87 metabolites were detected in plasma, urine, feces, and bile for the first time. This study provides a basis for the identification of chemical components in vivo and in vitro and the analysis of potential pharmacodynamic components of SHD, and provides a basis for further study of pharmacodynamic mechanism.

Comprehensive characterization and identification of chemical constituents in Yangwei decoction using ultra high performance liquid chromatography coupled with electrospray ionization quadrupole time-of-flight tandem mass spectrometry.

Yangwei decoction, a classical traditional Chinese medicine prescription, has been widely used to treat exogenous cold and internal injury with damp stagnation for many centuries. However, its systematic chemical profiling remains ambiguous, which has hampered the interpretation of pharmacology and the mechanism of its formula. In the present study, ultra-performance liquid chromatography coupled with electrospray ionization quadrupole time-of-flight tandem mass spectrometry method was successfully established for the first time to separate and identify the complicated components of Yangwei decoction. The accurate mass data of the protonated molecules, deprotonated molecules, and fragment ions were detected in positive and negative ion modes. A total of 226 compounds in Yangwei decoction were tentatively identified and unambiguously characterized by comparing their retention times and mass spectrometry data with those of reference standards and literature, including 24 lignans, 18 alkaloids, 9 phenylpropanoid glycosides, 76 flavonoids, 59 triterpenoids, 17 organic acids, 7 gingerols, 8 lactones, and 8 other compounds. The present study provides a novel method of constituents characterization for well-known Chinese medicine prescriptions. The study aims to lay a robust foundation for future research, providing the holistic quality control and pharmacology of Yangwei decoction.