Comprehensive characterization and identification of chemical constituents in Yangwei decoction using ultra high performance liquid chromatography coupled with electrospray ionization quadrupole time‐of‐flight tandem mass spectrometry

Abstract

Yangwei decoction, a classical traditional Chinese medicine prescription, has been widely used to treat exogenous cold and internal injury with damp stagnation for many centuries. However, its systematic chemical profiling remains ambiguous, which has hampered the interpretation of pharmacology and the mechanism of its formula. In the present study, ultra‐performance liquid chromatography coupled with electrospray ionization quadrupole time‐of‐flight tandem mass spectrometry method was successfully established for the first time to separate and identify the complicated components of Yangwei decoction. The accurate mass data of the protonated molecules, deprotonated molecules, and fragment ions were detected in positive and negative ion modes. A total of 226 compounds in Yangwei decoction were tentatively identified and unambiguously characterized by comparing their retention times and mass spectrometry data with those of reference standards and literature, including 24 lignans, 18 alkaloids, 9 phenylpropanoid glycosides, 76 flavonoids, 59 triterpenoids, 17 organic acids, 7 gingerols, 8 lactones, and 8 other compounds. The present study provides a novel method of constituents characterization for well‐known Chinese medicine prescriptions. The study aims to lay a robust foundation for future research, providing the holistic quality control and pharmacology of Yangwei decoction.

Analysis of the chemical constituents and their metabolites in Orthosiphon stamineus Benth. via UHPLC-Q exactive orbitrap-HRMS and AFADESI-MSI techniques

“…The analysis of chemical components in traditional Chinese medicine, particularly the qualitative and structural identification of active ingredients, can elucidate the fundamentals of the drug’s effectiveness and offer a scientific foundation for comprehending the mechanism of illness prevention and treatment. Ultra-performance liquid chromatography electrospray ionization mass spectrometry (UPLC-ESI-MS/MS) has emerged as a potent analytical tool for detecting natural product components, owing to its high sensitivity, low solvent consumption, and rapid speed [ 17 , 18 ]. However, it is acknowledged that only the components absorbed into the blood circulation can function as active ingredients and exert a therapeutic effect [ 19 , 20 ].…”

Performance in (Ultra‐)high‐performance liquid chromatography—How to qualify and optimize instruments in practice

“…particularly in pharmacy [2][3][4][5][6][7], for example, in the recent analysis of traditional Chinese medicine [8][9][10][11][12][13][14][15][16][17][18][19][20][21].…”

“…This allows even higher theoretical plate numbers and even faster separations. Therefore, UHPLC is a popular technique where highly complex separations are required, particularly in pharmacy [2–7], for example, in the recent analysis of traditional Chinese medicine [8–21].…”

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“…The analysis of chemical components in traditional Chinese medicine, particularly the qualitative and structural identification of active ingredients, can elucidate the fundamentals of the drug's effectiveness and offer a scientific foundation for comprehending the mechanism of illness prevention and treatment. Ultra-performance liquid chromatography electrospray ionization mass spectrometry (UPLC-ESI-MS/MS) has emerged as a potent analytical tool for detecting natural product components, owing to its high sensitivity, low solvent consumption, and rapid speed [17,18]. However, it is acknowledged that only the components absorbed into the blood circulation can function as active ingredients and exert a therapeutic effect [19,20].…”