Ultra‐high‐performance liquid chromatography quadrupole time‐of‐flight tandem mass spectrometry coupled with three‐step data post‐processing techniques for comprehensive profiling of the multiple components in Fufang Xianzhuli Ye

Abstract

Introduction: Fufang Xianzhuli (FXZL) Ye, a classical formula of traditional Chinese medicine, is composed of Succus Bambusae, Houttuyniae herba, Pinelliae Rhizoma, Zingiberis Rhizoma Recens, Eriobotryae Folium, Platycodonis Radix, and peppermint oil.For many years, FXZL has been primarily utilised in China to treat cough and phlegm.The chemical composition of FXZL has not been reported, which seriously affects the safety of the clinical application.Objective: To establish a systematic method for rapidly classifying and recognising the chemical constituents in the FXZL for the safety of the clinical application.Methods: An ultra-high performance liquid chromatography coupled with quadrupole time-of-flight tandem mass spectrometry coupled with a three-step data postprocessing strategy was developed to screen the chemical constituents of FXZL.Results: In this experiment, the diagnostic ions in FXZL were classified into six main compounds. A total of 106 compounds were unambiguously identified in FXZL based on their retention times, accurate masses, and tandem mass spectrometry data.These include 11 chlorogenic acids, three flavonoids, eight sesquiterpenoids, six organic acids, 65 triterpenoid saponins, and 13 other compounds. Conclusion:The chemical composition of FXZL was identified and summarised, providing useful information for quality control and a basis for further exploration of its active ingredients in vivo. K E Y W O R D S chemical constituents profiling, mass spectrometry, quadrupole-time-of-flight, traditional Chinese medicine 1 | INTRODUCTION Fufang Xianzhuli (FXZL) Ye, a traditional Chinese medicine (TCM) formula, is composed of Succus Bambusae, Houttuyniae herba, Pinelliae Rhizoma, Zingiberis Rhizoma Recens, Eriobotryae Folium, Platycodonis Radix, and peppermint oil. Nowadays, the quality standard of FXZL is included in the Chinese Pharmacopoeia I (Edition 2020), which is mainly used for relieving cough and resolving phlegm. 1 At present, experts recommend FXZL for the treatment of people with thick phlegm or unpleasant phlegm in COVID-19 disease. 2 However, the chemical composition has only been studied for single herbs, about 26 compounds were isolated from Succus Bambusae 3 ; more than 100 flavonoids,

Advanced data post‐processing method for rapid identification and classification of the major triterpenoids of Alismatis rhizoma by ultra‐performance liquid chromatography coupled with quadrupole time‐of‐flight tandem mass spectrometry

“…With the rapid development of modern analysis tools and data post‐processing methods, two typical data post‐processing methods (characteristic fragments [CFs] and neutral losses [NLs]) are widely used for the identification of components in TCMs 17,18 . In the data post‐processing method, natural compounds with equal or similar parent nucleus structures could be cleaved from CFs.…”

“…With the rapid development of modern analysis tools and data post-processing methods, two typical data post-processing methods (characteristic fragments [CFs] and neutral losses [NLs]) are widely used for the identification of components in TCMs. 17,18 In the data post-processing method, natural compounds with equal or similar parent nucleus structures could be cleaved from CFs. Moreover, the chemical structures could be further profiled corresponding to NLs, which can identify and confirm a class of compounds with characteristic substitution groups.…”