Qi-Yu-San-Long decoction (QYSLD) is a traditional Chinese medicine that has been clinically used in the treatment of non-small-cell lung cancer (NSCLC) for more than 20 years. However, to date, metabolic-related studies on QYSLD have not been performed. In this study, a post-targeted screening strategy based on ultra-performance liquid chromatography coupled with quadrupole time-of-flight full information tandem mass spectrometry (UPLC-QTOF-MS^E) was developed to identify QYSLD-related xenobiotics in rat urine. The chemical compound database of QYSLD constituents was established from previous research, and metabolites related to these compounds were predicted in combination with their possible metabolic pathways. The metabolites were identified by extracted ion chromatograms using predicted m/z values as well as retention time, excimer ions, and fragmentation behavior. Overall, 85 QYSLD-related xenobiotics (20 prototype compounds and 65 metabolites) were characterized from rat urine. The main metabolic reactions and elimination features of QYSLD included oxidation, reduction, decarboxylation, hydrolysis, demethylation, glucuronidation, sulfation, methylation, deglycosylation, acetylation, and associated combination reactions. Of the identified molecules, 14 prototype compounds and 58 metabolites were slowly eliminated, thus accumulating in vivo over an extended period, while five prototypes and two metabolites were present in vivo for a short duration. Furthermore, one prototype and five metabolites underwent the process of “appearing-disappearing-reappearing” in vivo. Overall, the metabolic profile and characteristics of QYSLD in rat urine were determined, which is useful in elucidating the active components of the decoction in vivo, thus providing the basis for studying its mechanism of action.

气郁散龙汤（QYSLD）是一种在临床上用于治疗非小细胞肺癌（NSCLC）20多年的中药。然而，迄今为止，尚未对 QYSLD 进行代谢相关研究。在本研究中，开发了一种基于超高效液相色谱结合四极杆飞行时间全信息串联质谱 (UPLC-QTOF-MS ^E ) 的靶向后筛选策略，用于鉴定大鼠尿液中与 QYSLD 相关的异生素。QYSLD成分的化合物数据库是在前人研究的基础上建立的，与这些化合物相关的代谢物结合它们可能的代谢途径进行了预测。使用预测的m通过提取离子色谱图鉴定代谢物/ z值以及保留时间、准分子离子和碎裂行为。总体而言，从大鼠尿液中表征了 8​​5 种与 QYSLD 相关的异生素（20 种原型化合物和 65 种代谢物）。QYSLD的主要代谢反应和消除特征包括氧化、还原、脱羧、水解、去甲基化、葡萄糖醛酸化、硫酸化、甲基化、去糖基化、乙酰化以及相关的组合反应。在鉴定出的分子中，14 种原型化合物和 58 种代谢物被缓慢消除，从而在体内长时间积累，而 5 种原型和两种代谢物在体内短期存在。此外，1个原型和5个代谢物在体内经历了“出现-消失-再现”的过程。全面的，