Rapid identification of chemical profile in Gandou decoction by UPLC-Q-TOF-MSE coupled with novel informatics UNIFI platform

Gandou decoction (GDD), a well-known traditional Chinese medicine (TCM) formula, has been widely used for decades to treat Wilson's disease (WD) in China due to its remarkable clinical effects. However, the chemical constituents of GDD still remain unclear because of their complexity. In this w...

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Main Authors: Li Xu, Yi Liu, Hongfei Wu, Huan Wu, Xiaochuang Liu, An Zhou
Format: Article
Language:English
Published: Elsevier 2020-02-01
Series:Journal of Pharmaceutical Analysis
Online Access:http://www.sciencedirect.com/science/article/pii/S2095177918305598
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spelling doaj-26ebc30ebd4f4a7cb2c50a173a9840cd2021-04-02T08:40:36ZengElsevierJournal of Pharmaceutical Analysis2095-17792020-02-011013548Rapid identification of chemical profile in Gandou decoction by UPLC-Q-TOF-MSE coupled with novel informatics UNIFI platformLi Xu0Yi Liu1Hongfei Wu2Huan Wu3Xiaochuang Liu4An Zhou5The Experimental Research Center, Anhui University of Chinese Medicine, Hefei 230038, ChinaThe Experimental Research Center, Anhui University of Chinese Medicine, Hefei 230038, China; Waters Corporation (China), Shanghai 201206, ChinaAnhui Province Key Laboratory of Chinese Medicinal Formula, Hefei 230012, ChinaAnhui Province Key Laboratory of Chinese Medicinal Formula, Hefei 230012, ChinaAnhui Province Key Laboratory of Chinese Medicinal Formula, Hefei 230012, ChinaThe Experimental Research Center, Anhui University of Chinese Medicine, Hefei 230038, China; Anhui Province Key Laboratory of Chinese Medicinal Formula, Hefei 230012, China; Corresponding author at: the Experimental Research Center, Anhui University of Chinese Medicine, Hefei 230038, China.Gandou decoction (GDD), a well-known traditional Chinese medicine (TCM) formula, has been widely used for decades to treat Wilson's disease (WD) in China due to its remarkable clinical effects. However, the chemical constituents of GDD still remain unclear because of their complexity. In this work, a reliable and sensitive strategy based on ultra-performance liquid chromatography coupled with quadrupole time-of-flight tandem mass spectrometry (UPLC-Q-TOF-MSE) and UNIFI informatics platform was applied to investigate the chemical components in GDD. In total, 96 compounds including anthraquinones, alkaloids, protostane triterpenoids, flavonoids, triterpenoid saponins, tannins, curcuminoids, etc, were identified or tentatively characterized from GDD by comparing their retention time, accurate mass within 5 ppm error and MSE fragmentation patterns. Among them, eleven compounds were confirmed unambiguously with reference standards. Representative compounds in different chemical structure types were analyzed in fragmentation patterns and characteristic ions. Moreover, to better understand the chemical contribution of individual herbs to the whole decoction, the corresponding each herb in GDD was also detected. This study developed a rapid method for characterizing the chemical constituents in GDD, which could not only be used for chemical standardization and quality control, but also be helpful for further research of GDD in vivo. Keywords: Gandou decoction, UPLC-Q-TOF-MSE, UNIFI informatics platform, Chemical constituentshttp://www.sciencedirect.com/science/article/pii/S2095177918305598
collection DOAJ
language English
format Article
sources DOAJ
author Li Xu
Yi Liu
Hongfei Wu
Huan Wu
Xiaochuang Liu
An Zhou
spellingShingle Li Xu
Yi Liu
Hongfei Wu
Huan Wu
Xiaochuang Liu
An Zhou
Rapid identification of chemical profile in Gandou decoction by UPLC-Q-TOF-MSE coupled with novel informatics UNIFI platform
Journal of Pharmaceutical Analysis
author_facet Li Xu
Yi Liu
Hongfei Wu
Huan Wu
Xiaochuang Liu
An Zhou
author_sort Li Xu
title Rapid identification of chemical profile in Gandou decoction by UPLC-Q-TOF-MSE coupled with novel informatics UNIFI platform
title_short Rapid identification of chemical profile in Gandou decoction by UPLC-Q-TOF-MSE coupled with novel informatics UNIFI platform
title_full Rapid identification of chemical profile in Gandou decoction by UPLC-Q-TOF-MSE coupled with novel informatics UNIFI platform
title_fullStr Rapid identification of chemical profile in Gandou decoction by UPLC-Q-TOF-MSE coupled with novel informatics UNIFI platform
title_full_unstemmed Rapid identification of chemical profile in Gandou decoction by UPLC-Q-TOF-MSE coupled with novel informatics UNIFI platform
title_sort rapid identification of chemical profile in gandou decoction by uplc-q-tof-mse coupled with novel informatics unifi platform
publisher Elsevier
series Journal of Pharmaceutical Analysis
issn 2095-1779
publishDate 2020-02-01
description Gandou decoction (GDD), a well-known traditional Chinese medicine (TCM) formula, has been widely used for decades to treat Wilson's disease (WD) in China due to its remarkable clinical effects. However, the chemical constituents of GDD still remain unclear because of their complexity. In this work, a reliable and sensitive strategy based on ultra-performance liquid chromatography coupled with quadrupole time-of-flight tandem mass spectrometry (UPLC-Q-TOF-MSE) and UNIFI informatics platform was applied to investigate the chemical components in GDD. In total, 96 compounds including anthraquinones, alkaloids, protostane triterpenoids, flavonoids, triterpenoid saponins, tannins, curcuminoids, etc, were identified or tentatively characterized from GDD by comparing their retention time, accurate mass within 5 ppm error and MSE fragmentation patterns. Among them, eleven compounds were confirmed unambiguously with reference standards. Representative compounds in different chemical structure types were analyzed in fragmentation patterns and characteristic ions. Moreover, to better understand the chemical contribution of individual herbs to the whole decoction, the corresponding each herb in GDD was also detected. This study developed a rapid method for characterizing the chemical constituents in GDD, which could not only be used for chemical standardization and quality control, but also be helpful for further research of GDD in vivo. Keywords: Gandou decoction, UPLC-Q-TOF-MSE, UNIFI informatics platform, Chemical constituents
url http://www.sciencedirect.com/science/article/pii/S2095177918305598
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