A comparison of the chemical compounds in single- and co-boiled Zhi-Zi-Da-Huang decoctions with UPLC-qTOF-MS/MS and UPLC-DAD

Abstract Background Zhi-Zi-Da-Huang decoction (ZZDHD) is a famous Traditional Chinese Medicine decoction due to its therapeutic effects on clinical hepatobiliary disorders. ZZDHD is composed of Gardeniae Fructus, Rhei Radix et Rhizoma, Fructus Aurantii Immaturus, and Sojae Semen Praeparatum. With the development of current technology, dispensing granules have been widely used for convenience. However, limited research has been conducted to determine differences in the chemical compounds between dispensing granules and traditional decoction. Methods A strategy based on UPLC-qTOF-MS/MS and UPLC-DAD was established to quantitatively and qualitatively analyze the chemical compounds present in single- and co-boiled ZZDHD. First, we utilized UPLC-qTOF-MS/MS to identify the compounds in single- and co-boiled ZZDHD. Then, 15 compounds were quantitatively analyzed in ZZDHD by UPLC-DAD. Finally, fingerprint and chemometric analyses were adopted to evaluate the difference between single- and co-boiled ZZDHD. Results One hundred and forty-seven compounds were authenticated or determined according to their retention behaviors, mass mensuration, and characteristic fragment ions. In addition, 15 analytes of single- and co-boiled ZZDHD indicated a significant difference in the content of many compounds, including geniposide (G2), emodin, chrysophanol, daidzin, and crocin-I. The similarities of single and co-boiled ZZDHD were higher than 0.99, as evaluated by fingerprinting; 30 common peaks were evaluated by the chemometric analysis, which found 13 important variable values (VIP > 1) including C3, A3, crocetin, daidzin, C5, physcion, G2, genipin-1-O-β-D-gentiobioside (G1), chrysophanol, emodin, A2, A5, and C6. Conclusions This study provided an experimental basis for explaining the rationality of single-and co-boiled ZZDHD, and a study model for comparing the chemical substances between traditional decoctions and dispensing granules.