A strategy to comprehensively and quickly identify the chemical constituents in Platycodi Radix by ultra-performance liquid chromatography coupled with traveling wave ion mobility quadrupole time-of-flight mass spectrometry.

Abstract

Quick identification of the complex composition of traditional Chinese medicine only through liquid-mass spectrometry technology is difficult. Especially the identification of isomers and co-eluting compounds is even more difficult. In this study, an approach of multidimensional data modes based on ultra-performance liquid chromatography coupled with traveling wave ion mobility quadrupole time-of-flight mass spectrometry was proposed to quickly and comprehensively identify the compounds in Platycodi Radix. First, data-independent acquisition, high-definition acquisition, and tandem mass spectrometry acquisition modes were used to acquire integrated multidimensional mass spectral data. Second, summarize the diagnostic ions of compounds according to the fragmentation pathway of references. Third, unknown compounds and isomers were identified via the UNIFI™ software with an in-house library. Finally, a total of 87 compounds were identified, seven compounds were explicitly identified by comparing the retention time and fragment ions with the references. Fourteen compounds were first detected in the Platycodi Radix, four of them tentatively were identified by comparing with previous literature, eight compounds were observed and reported for the first time by comparing typical fragmentation pathway with the known standard substances in this paper. This research strategy has a certain potential for the analysis of complex components of other traditional Chinese medicine.