Characterization of polymeric phenolic acids and flavonoids in Clerodendranthi Spicati Herba using ultrahigh-performance liquid chromatography coupled to quadrupole time-of-flight tandem mass spectrometry with target and nontarget data mining strategy.

ABSTRACT

RATIONALE Clerodendranthi Spicati Herba (CSH) is often used to treat urinary stones, urinary tract infections and nephritis in China. Much literature has reported that polymeric phenolic acids and flavonoids are the major bioactive components in CSH. Therefore, it is very meaningful to identify the polymeric phenolic acids and flavonoids in CSH. METHODS: Ultrahigh-performance liquid chromatography coupled to quadrupole time-of-flight tandem mass spectrometry (UHPLC/QTOF-MS/MS) analysis with target and nontarget data mining strategy was proposed to rapidly profile the polymeric phenolic acids and flavonoids in CSH. Diagnostic product ions and neutral loss filter were beneficial for identifying the polymeric phenolic acids and flavonoids from complex compounds in CSH. RESULTS: A total of 118 compounds, including 85 polymeric phenolic acids and 33 flavonoids, were reasonably identified in CSH by comparing their main fragmentation pathways with literature data, and 85 of them were discovered in CSH firstly by nontarget analysis. Nine potential compounds were characterized tentatively as new pentameric and hexameric phenolic acids in CSH. Six types of polymeric phenolic acids (monomer, dimer, trimer, tetramer, pentamer and hexamer) and four types of flavonoids (apigenin, kaempferol, luteolin and quercetin) were identified in CSH. CONCLUSIONS: The results indicated that the UHPLC/QTOF-MS/MS method coupled with target and nontarget data mining strategy was feasible and rational for identifying the polymeric phenolic acids and flavonoids in complex chemical constituents of CSH. The findings will be conducive to the discovery of the active ingredients of CSH and the establishment of quality standards.