The rapid identification of chemical constituents in Fufang Xiling Jiedu capsule, a modern Chinese medicine, by ultra‐performance liquid chromatography coupled with quadrupole‐time‐of‐flight tandem mass spectrometry and data mining strategy

Abstract

capsule is an effective Chinese medicine widely used for the treatment of cold and influenza. However, its chemical constituents had not been determined, which entailed a huge obstacle to further pharmacological studies, clinical-safe medication administration, and quality evaluation. To identify the chemical constituents in Fufang Xiling Jiedu capsule, an efficient and systematic approach using ultra-high-performance liquid chromatography coupled with a quadrupole time-of-flight mass spectrometry in conjunction with a data mining strategy was adopted in this study. As a result, 145 compounds were qualitatively identified, including 26 phenolic acids, 46 flavonoids, 39 triterpenes, and 34 other compounds, among which 6 were potentially new and 144 were being reported from Fufang Xiling Jiedu capsule for the first time. This research not only provides useful information for quality control of Fufang Xiling Jiedu capsule and its involved single herbs but also serve as basis data for further study of Fufang Xiling Jiedu capsule in vivo. Moreover, it provides a reference for the characterization of the chemical constituents of other Chinese medicine preparations. K E Y W O R D S chemical constituents, data mining strategy, mass spectrometry, traditional Chinese medicine, quadrupole time of flight 1 INTRODUCTION Traditional Chinese medicines (TCMs) have been used to prevent and cure disease in China and other Asian coun-Article Related Abbreviations: FXJC, Fufang Xiling Jiedu capsule; PSMs, plant secondary metabolites; TCM, traditional Chinese medicine; t R , retention time; Q-TOF-MS, quadrupole time-of-flight mass spectrometry tries for centuries [1]. One characteristic of TCMs is the use of several Chinese medicinal materials in one medicine, mostly of herbal but sometimes also of mineral and animal origin. Therefore, it is necessary to conduct a holistic research on the chemical substances of TCM, which, as a whole, plays a multi-targeted, synergistic therapeutic role in the course of medical treatment [2-4]. UHPLC coupled with quadrupole time-of-flight mass spectrometry (Q-TOF-MS) has been developed and widely

Rapid and comprehensive identification of chemical constituents in Mai-Luo-Shu-Tong pill by UHPLC-Q-Orbitrap HRMS combined with a data mining strategy

“…Combining the database and references, compound 15 was inferred to be chlorogenic acid. 15,17 Taking glycyrrhizic acid as an example, the MS fragmentation behaviors of phenolic acids are shown in Fig. S2C †…”

“…In addition, ten compounds including skimmetin ( 14 ), isocorypalmine ( 30 ), scopoletol ( 44 ), magnoflorine ( 77 ), aucubin ( 132 ), senkyunolide ( 136 ), skimmianin ( 140 ), butylidenephthalide ( 157 ), butylphthalide ( 187 ) and ligustilide ( 196 ) were identified combining with reference standards and literature data. 15,16,21–28 These compounds contained structures such as alkaloids, lactones, etc. and the specific characteristic fragments and identifications can be referred to Table S1 †…”

“…12–14 These basic skeleton structures of PSMs have undergone secondary modifications, such as hydroxylation, methoxylation, and methylation, to generate a variety of homologous compounds. 15 Therefore, this study proposes a data mining strategy to targeted identification of the chemical constituents in TCMs based on the fact that the chemical constituents can be divided into a certain class of homologous compounds with different substituents. Since homologous compounds are derived from the same basic structure, homologous compounds have similar mass spectral characteristics in terms of MS 2 , fragment pathways, neutral losses, etc.…”

Unraveling the mystery of efficacy in Chinese medicine formula: New approaches and technologies for research on pharmacodynamic substances

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Chemical profiling of composite prescription caraway and quantification of three pairs isomeric components in caraway administered rat plasma by tandem mass spectrometry

“…Tandem mass spectrometry is an essential tool to identify components in herbs and plants [3][4][5][6][7][8][9][10][11][12][13][14][15][16]. Ultrahigh-performance liquid chromatography coupled with quadrupole orbitrap mass spectrometry (UHPLC-Q-Orbitrap-MS) hybridizes the high mass resolution of orbitrap and the excellent selectivity of quadrupole [17].…”