Database‐aided ultrahigh‐performance liquid chromatography Q‐Exactive‐Orbitrap tandem mass spectrometry putatively identifies 16 unexpected compounds and three anticounterfeiting pharmacopoeia quality markers for Perillae Fructus

Abstract

RationalePerillae Fructus (PF) is a common traditional Chinese medicine (TCM) for the treatment of asthma. It has not been effectively characterized by rosmarinic acid (RosA), which is currently designed as the sole quality indicator in the Chinese Pharmacopoeia.MethodsThis study introduced a database‐aided ultrahigh‐performance liquid chromatography equipped with quadrupole‐Exactive‐Orbitrap mass spectrometry (UHPLC/Q‐Exactive‐Orbitrap MS/MS) technology to putatively identify the compounds in PF, followed by literature research, quantum chemical calculation, and molecular docking to screen potential quality markers (Q‐markers) of PF.ResultsA total of 27 compounds were putatively identified, 16 of which had not been previously found from PF. In particular, matrine, scopolamine, and RosA showed relatively high levels of content, stability, and drug‐likeness. They exhibited interactions with the asthma‐related target and demonstrated the TCM properties of PF.ConclusionsThe database‐aided UHPLC/Q‐Exactive‐Orbitrap MS/MS can identify at least 27 compounds in PF. Of these, 16 compounds are unexpected, and three compounds (matrine, scopolamine, and RosA) should be considered anticounterfeiting pharmacopoeia Q‐markers of PF.