Authentication of Shenqi Fuzheng Injection via UPLC-Coupled Ion Mobility—Mass Spectrometry and Chemometrics with Kendrick Mass Defect Filter Data Mining

Nearly 5% of the Shenqi Fuzheng Injection’s dry weight comes from the secondary metabolites of Radix codonopsis and Radix astragali. However, the chemical composition of these metabolites is still vague, which hinders the authentication of Shenqi Fuzheng Injection (SFI). Ultra-high performance liqui...

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Bibliographic Details
Published in:	Molecules (Basel, Switzerland) Vol. 27; no. 15; p. 4734
Main Authors:	Wu, Xingdong, Liu, Yaowen, Zhang, Zijia, Ou, Zhihuang, Wang, Guoxiang, Zhang, Tengqian, Long, Huali, Lei, Min, Liu, Liangfeng, Huang, Wenhua, Hou, Jinjun, Wu, Wanying, Guo, De-an
Format:	Journal Article
Language:	English
Published:	Basel MDPI AG 24-07-2022 MDPI
Subjects:	Alkaloids Amino acids Chemical composition chromatographic fingerprint Chromatography Data mining Filtration Flavonoids Herbal medicine High performance liquid chromatography high performance liquid chromatography-tandem mass spectrometry Injection Ionic mobility Liquid chromatography Mass spectrometry Mass spectroscopy Metabolites Methods Mobility Natural products Quality control Radix astragali Radix codonopsis Saponins Scientific imaging Secondary metabolites Sensors Shenqi Fuzheng injection Spectroscopy China
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Summary:	Nearly 5% of the Shenqi Fuzheng Injection’s dry weight comes from the secondary metabolites of Radix codonopsis and Radix astragali. However, the chemical composition of these metabolites is still vague, which hinders the authentication of Shenqi Fuzheng Injection (SFI). Ultra-high performance liquid chromatography with a charged aerosol detector was used to achieve the profiling of these secondary metabolites in SFI in a single chromatogram. The chemical information in the chromatographic profile was characterized by ion mobility and high-resolution mass spectrometry. Polygonal mass defect filtering (PMDF) combined with Kendrick mass defect filtering (KMDF) was performed to screen potential secondary metabolites. A total of 223 secondary metabolites were characterized from the SFI fingerprints, including 58 flavonoids, 71 saponins, 50 alkaloids, 30 polyene and polycynes, and 14 other compounds. Among them, 106 components, mainly flavonoids and saponins, are contributed by Radix astragali, while 54 components, mainly alkaloids and polyene and polycynes, are contributed by Radix codonopsis, with 33 components coming from both herbs. There were 64 components characterized using the KMDF method, which increased the number of characterized components in SFI by 28.70%. This study provides a solid foundation for the authentification of SFIs and the analysis of its chemical composition.
Bibliography:	ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 These authors contributed equally to this work.
ISSN:	1420-3049 1420-3049
DOI:	10.3390/molecules27154734