OBJECTIVE To identify the chemical components and predict the Q-markers of Dracocephalum moldavica L. based on HPLC-Q-Exactive Orbitrap MS and chemometrics.

METHODS The chemical components of Dracocephalum moldavica L. from different origins were analyzed using HPLC-Q-Exactive Orbitrap MS. Additionally, HPLC was employed to establish fingerprint chromatograms for 10 batches of the herb from different areas. Based on the peak areas of the common peaks, cluster analysis(CA), principal component analysis(PCA), and orthogonal partial least squares discriminant analysis(OPLS-DA) were conducted using SPSS 27.0.1 and SIMCA 14.1 software. Chemical components that could represent the differences in Dracocephalum moldavica L. from different regions were screened out and associated with the modern pharmacological effects and traditional therapeutic effects of Dracocephalum moldavica L. to identify their Q-markers.

RESULTS A total of 30 compounds were identified. A total of 20 common peaks were identified in the HPLC fingerprint chromatograms of 10 batches of Dracocephalum moldavica L., with a similarity ranging from 0.922 to 0.990. The results of CA, PCA, and OPLS-DA analysis divided the 10 batches of Dracocephalum moldavica L. into 3 categories and ultimately screened 4 characteristic components that caused differences in the quality of medicinal materials from different habitats. Their pharmacological effects had been clarified, and these could be used as Q-markers for Dracocephalum moldavica L.

CONCLUSION The study utilizes HPLC-Q-Exactive Orbitrap MS to quickly and comprehensively analyze the chemical components of Dracocephalum moldavica L., combining fingerprint analysis and chemometrics to predict its Q-markers. It can provide a reference for the quality evaluation of Dracocephalum moldavica L.