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.

A multidimensional strategy to rapidly identify the chemical constituents in Shengxian Decoction by using ultra‐performance liquid chromatography coupled with ion mobility spectrometry quadrupole time‐of‐flight mass spectrometry

“…Due to the complexity of TCM, there are many components that have similar structure and polarity, resulting in approximately identical retention time in the column. To achieve complete separation, the acquisition mode HDMS E combined ion mobility separation technology has an advantage in the separation and identification for co‐eluting compounds [16]. Ion mobility separation can not only provide a second separation based on their charge state and shape/sizes in the gas phase but also increase the overall peak capacity and specificity of constituent analysis over those of conventional high‐resolution MS approaches.…”

“…Ion mobility spectroscopy (IMS) technique is an analytical technique that can ionize at ambient pressure and provides secondary separation after liquid phase separation [13]. In addition to generating high-precision MS data, IMS can also separate ions based on their size, shape, and charge [14], thereby achieving accurate identification of mixture components [15,16].…”

Ion Mobility Mass Spectrometry for the Separation and Characterization of Small Molecules

“…Zhang et al chose a 2D-UPLC-IM-MS method to improve peak capacity and resolution when screening biomarkers that can distinguish ginseng from red ginseng. In order to improve the efficiency of metabolite characterization, it is necessary to develop the processing software containing a standard CCS value database . Wang et al identified many components in Lanqin Oral Liquid (a Chinese patent medicine) by UPLC-IM-QTOF-MS and automatic peak annotation driven by UNIFI software.…”

Integrated metabolomic and transcriptomic analysis reveals variation in the metabolites and genes of Platycodon grandiflorus roots from different regions

“…PGn currently has more clinical applications than PGb, and this mostly stems from differences in the chemical components associated with the different environments in which they grow, which means that the quality of PG is also difficult to control. Furthermore, most studies examining the quality of PG have mainly analysed the chemical composition, active components, and pharmacological actions of these components 23–26 . However, few bioinformatics analyses examining the molecular mechanisms, differentially expressed genes (DEGs), and differentially accumulated metabolites (DAMs) of PG grown in different geographic regions have been conducted, and this has impeded the development and utilisation of PG.…”

“…Furthermore, most studies examining the quality of PG have mainly analysed the chemical composition, active components, and pharmacological actions of these components. [23][24][25][26] However, few bioinformatics analyses examining the molecular mechanisms, differentially expressed genes (DEGs), and differentially accumulated metabolites (DAMs) of PG grown in different geographic regions have been conducted, and this has impeded the development and utilisation of PG. The molecular mechanisms of medicinal plants involve multiple targets, multiple pathways, and networked processes.…”