A practical method for the rapid detection and structural characterization of major constituents from traditional Chinese medical formulas: analysis of multiple constituents in Yinchenhao Decoction

The components of traditional Chinese medical formulas (TCMFs) are generally extremely complex, belonging to hundreds of compound classes with diverse chemical and physical properties. Rapid and effective characterization of TCMFs is imperative in order to provide a first step toward determining which components are responsible for the therapeutic effects of a particular medical plant. A practical method based on Find by Formula (FBF) algorithms is described, which provides the rapid detection and structural characterization of major constituents from TCMFs. Results are presented by the analysis of classical TCMFs of Yinchenhao Decoction (YCHD). The data of the YCHD extract were acquired using a high performance liquid chromatography/quadrupole time-of-flight mass spectrometry (HPLC-Q/TOFMS/ MS) system, which feature high resolution, mass accuracy, and sensitivity. Based on a prepared simple database file and requisite filter template, the FBF approach was developed and employed to rapidly distinguish the peaks of target compounds from mass chromatograms, and the particular FBF spectrum with its MS/MS information were listed simultaneously. By this approach, 77 compounds from YCHD were rapidly characterized. The present results demonstrate that this strategy possesses significant advantages. This approach is adaptable to analyze complex components from TCMFs, as well as the availability to investigate all potential metabolites of one compound with specific molecular formulas.