Qualitative and quantitative evaluations of Chuanxiong dispensing granules by using chemical fingerprint in combination with chemometrics methods.

To better elucidate the chemical constituents and evaluate the quality consistency of Chuanxiong dispensing granules (CDG), qualitative and quantitative analyses were performed in this study. Firstly, a high-performance liquid chromatography-diode array detector (HPLC-DAD) based fingerprint was constructed by 12 batches of CDGs from different manufacturers, in which 16 common peaks were assigned. Then, two of them were directionally isolated for structural elucidation. According to the nuclear magnetic resonance (NMR) and mass spectrometry (MS) spectra, 5,6-dihydrophthalic acid was identified as novel compound, and 8- O -4/8- O -4-dehydrotriferulic acid was firstly discovered in plant belonging to the genus Ligusticum. Secondly, a total of 46 components were detected in CDG using high performance liquid chromatography coupled with quadrupole-time of flight mass spectrometry (HPLC-Q-TOF-MS), and 14 of them were unambiguously identified by comparing with reference standards. Additionally, a HPLC-DAD method was firstly established to quantify 10 characteristic peaks specified in the China National Standard of CDG, and the results revealed that ferulic acid (1.71 mg/g), chlorogenic acid (1.14 mg/g), 5,6-dihydrophthalic acid (1.13 mg/g), and senkyunolide I (1.13 mg/g) are the major components in CDGs. Chemometrics analyses suggested that phenolic acids are more important than phthalides in discrimination of CDGs from different manufacturers. [Display omitted] • 46 components were detected in the fingerprint of Chuanxiong dispensing granules. • 10 components were quantified by HPLC and analyzed by chemometric methods. • A major component 5,6-dihydrophthalic acid was isolated as a novel compound. • 8-O-4/8-O-4-dehydrotriferulic acid was firstly isolated from the genus Ligusticum. • Phenolic acids are more important than phthalides in quality discrimination. [ABSTRACT FROM AUTHOR]