Comprehensive Analysis of Chemical Composition and In Vivo Metabolic Pathways of Evodia Fructus Using UPLC‐Q‐TOF‐MS

ABSTRACT Introduction Evodia fructus (EF) is a traditional Chinese medicine with a long history of medicinal use. However, its slight hepatotoxicity hindered the development of its drug safety profile. Consequently, it was essential to elucidate the composition of its chemical components, as well as its absorption and metabolism within the body. Objective We aimed to conduct a comprehensive and systematic analysis of the chemical components of EF, as well as the constituents present in vivo following administration to rats. Additionally, to refine the research on the identification of EF compounds and speculate on their potential medicinal ingredients, the mass spectrometry cleavage pathways and in vivo metabolic pathways of various compound types were summarized. Methods Ultra‐high performance liquid chromatography‐quadrupole time‐of‐flight mass spectrometry (UPLC‐Q‐TOF‐MS) was employed to qualitatively analyze the components and metabolites of EF in vitro and in vivo. The compounds were identified using MassLynx 4.1 software, which facilitated the analysis of retention time, precise molecular mass, and both primary and secondary spectrometry data. Results A total of 93 constituents were detected from the ethanol extract of EF. Moreover, 73 prototype constituents and 66 metabolites were observed and inferred from the plasma, urine, and feces of rats following administration. Conclusion The chemical compounds of EF can be primarily categorized into alkaloids, flavonoids, terpenoids, and phenylpropanoids. The predominant compounds present in vivo were the prototype components, and the metabolites were mostly alkaloids and terpenoids. The metabolic pathways involved included hydroxylation, hydrogenation, methylation, and glucuronide conjugation, etc.