Chemical Profiling of Chixiaodou Danggui San Using Liquid Chromatography-Tandem Mass Spectrometry With Data Mining Strategy.
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| Titel: | Chemical Profiling of Chixiaodou Danggui San Using Liquid Chromatography-Tandem Mass Spectrometry With Data Mining Strategy. |
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| Autoren: | Chen J; The National Pharmaceutical Engineering Center for Solid Preparation in Chinese Herbal Medicine, Jiangxi University of Chinese Medicine, Nanchang, Jiangxi, China., Tan T; The National Pharmaceutical Engineering Center for Solid Preparation in Chinese Herbal Medicine, Jiangxi University of Chinese Medicine, Nanchang, Jiangxi, China., Luo Y; Key Laboratory of Modern Preparation of Traditional Chinese Medicine, Ministry of Education, Jiangxi University of Chinese Medicine, Nanchang, China. |
| Quelle: | Rapid communications in mass spectrometry : RCM [Rapid Commun Mass Spectrom] 2025 Dec 15; Vol. 39 (23), pp. e10134. |
| Publikationsart: | Journal Article |
| Sprache: | English |
| Info zur Zeitschrift: | Publisher: John Wiley And Sons Ltd Country of Publication: England NLM ID: 8802365 Publication Model: Print Cited Medium: Internet ISSN: 1097-0231 (Electronic) Linking ISSN: 09514198 NLM ISO Abbreviation: Rapid Commun Mass Spectrom Subsets: MEDLINE |
| Imprint Name(s): | Publication: Chichester : John Wiley And Sons Ltd Original Publication: London, UK : Heyden, c1987- |
| MeSH-Schlagworte: | Tandem Mass Spectrometry*/methods , Drugs, Chinese Herbal*/chemistry , Data Mining*/methods, Chromatography, High Pressure Liquid/methods ; Flavonoids/analysis ; Flavonoids/chemistry ; Saponins/analysis ; Saponins/chemistry ; Fatty Acids/analysis ; Fatty Acids/chemistry ; Fabaceae/chemistry |
| Abstract: | Rationale: Chixiaodou Danggui San (CDS), composed of Vignae semen (VS) and Angelicae sinensis radix (ASR), has been utilized for the treatment of hemorrhoids in China. However, the chemical profiling of CDS remains insufficiently explored. Therefore, it is necessary to establish an accurate and rapid method for the chemical profiling of CDS. Methods: The structure elucidation of natural products using ultra-high performance liquid chromatography coupled with quadrupole time-of-flight tandem mass spectrometry (UHPLC-QTOF-MS/MS), despite its exceptional capabilities, remains limited due to the complexity of mixtures containing hundreds of compounds. In this study, we utilized the UHPLC-QTOF-MS/MS in conjunction with data mining strategy, incorporating diagnostic fragment ions (DFIs) and neutral loss (NL), for the rapid classification and identification of compounds in CDS. Results: Consequently, 97 chemical compositions were tentatively characterized, comprising 31 flavonoids, 25 triterpenoid saponins, 11 fatty acids, 10 chlorogenic acids, and 20 others. Out of these, 13 were verified using authentic standards. Twenty-one triterpenoid saponins were tentatively characterized as new compounds, which need to be purified, and were identified by NMR data. It is noteworthy that flavonoids and triterpenoid saponins are exclusive to VS, chlorogenic acid is unique to ASR, while fatty acids and other compounds are present in both VS and ASR. Conclusions: Our findings represent a crucial step in elucidating the active compounds in CDS for the treatment of hemorrhoids. (© 2025 John Wiley & Sons Ltd.) |
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| Grant Information: | 82160824 National Natural Science Foundation of China; 82260751 National Natural Science Foundation of China; CXTD22005 Jiangxi University of Chinese Medicine Science and Technology Innovation Team Development Program |
| Contributed Indexing: | Keywords: Angelicae sinensis radix; Chixiaodou Danggui San; UHPLC‐QTOF‐MS/MS; Vignae semen; chemical profiling |
| Substance Nomenclature: | 0 (Drugs, Chinese Herbal) 0 (Flavonoids) 0 (Saponins) 0 (Fatty Acids) |
| Entry Date(s): | Date Created: 20250904 Date Completed: 20250904 Latest Revision: 20250904 |
| Update Code: | 20250905 |
| DOI: | 10.1002/rcm.10134 |
| PMID: | 40907972 |
| Datenbank: | MEDLINE |
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Nájsť tento článok vo Web of Science | Abstract: | Rationale: Chixiaodou Danggui San (CDS), composed of Vignae semen (VS) and Angelicae sinensis radix (ASR), has been utilized for the treatment of hemorrhoids in China. However, the chemical profiling of CDS remains insufficiently explored. Therefore, it is necessary to establish an accurate and rapid method for the chemical profiling of CDS.<br />Methods: The structure elucidation of natural products using ultra-high performance liquid chromatography coupled with quadrupole time-of-flight tandem mass spectrometry (UHPLC-QTOF-MS/MS), despite its exceptional capabilities, remains limited due to the complexity of mixtures containing hundreds of compounds. In this study, we utilized the UHPLC-QTOF-MS/MS in conjunction with data mining strategy, incorporating diagnostic fragment ions (DFIs) and neutral loss (NL), for the rapid classification and identification of compounds in CDS.<br />Results: Consequently, 97 chemical compositions were tentatively characterized, comprising 31 flavonoids, 25 triterpenoid saponins, 11 fatty acids, 10 chlorogenic acids, and 20 others. Out of these, 13 were verified using authentic standards. Twenty-one triterpenoid saponins were tentatively characterized as new compounds, which need to be purified, and were identified by NMR data. It is noteworthy that flavonoids and triterpenoid saponins are exclusive to VS, chlorogenic acid is unique to ASR, while fatty acids and other compounds are present in both VS and ASR.<br />Conclusions: Our findings represent a crucial step in elucidating the active compounds in CDS for the treatment of hemorrhoids.<br /> (© 2025 John Wiley & Sons Ltd.) |
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| ISSN: | 1097-0231 |
| DOI: | 10.1002/rcm.10134 |