“Force iteration molecular designing” strategy for the systematic characterization and discovery of new protostane triterpenoids from Alisma Rhizoma by UHPLC/LTQ-Orbitrap-MS

Author(s):  
Jianqing Zhang ◽  
Qinghao Jin ◽  
Wenyong Wu ◽  
Xu Jin ◽  
Yaling An ◽  
...  
Keyword(s):  
Author(s):  
A Torrente-López ◽  
J Hermosilla-Fernández ◽  
J Hernández-Jiménez ◽  
J Cabeza ◽  
A Salmerón-García ◽  
...  
Keyword(s):  

2021 ◽  
Author(s):  
Tingting Dai ◽  
Guoxiang Sun

Active compounds’ analysis between Flos Chrysanthemi Indici (FCI) and its preparation (FCIP), and the comprehensive quality assessment of its preparation as well as the correlation analysis between the antioxidant activity and fingerprint.


Molecules ◽  
2021 ◽  
Vol 26 (13) ◽  
pp. 3977
Author(s):  
Shaoyun Wang ◽  
Xiaozhu Sun ◽  
Shuo An ◽  
Fang Sang ◽  
Yunli Zhao ◽  
...  

Polygoni Multiflori Radix Praeparata (PMRP), as the processed product of tuberous roots of Polygonum multiflorum Thunb., is one of the most famous traditional Chinese medicines, with a long history. However, in recent years, liver adverse reactions linked to PMRP have been frequently reported. Our work attempted to investigate the chemical constituents of PMRP for clinical research and safe medication. In this study, an effective and rapid method was established to separate and characterize the constituents in PMRP by combining ultra-high performance liquid chromatography with hybrid quadrupole-orbitrap mass spectrometry (UHPLC-Q-Exactive Orbitrap-MS). Based on the accurate mass measurements for molecular and characteristic fragment ions, a total of 103 compounds, including 24 anthraquinones, 21 stilbenes, 15 phenolic acids, 14 flavones, and 29 other compounds were identified or tentatively characterized. Forty-eight compounds were tentatively characterized from PMRP for the first time, and their fragmentation behaviors were summarized. There were 101 components in PMRP ethanol extract (PMRPE) and 91 components in PMRP water extract (PMRPW). Simultaneously, the peak areas of several potential xenobiotic components were compared in the detection, which showed that PMRPE has a higher content of anthraquinones and stilbenes. The obtained results can be used in pharmacological and toxicological research and provided useful information for further in vitro and in vivo studies.


ACS Omega ◽  
2021 ◽  
Author(s):  
Kanghui Wang ◽  
Jingyuan Tian ◽  
Yueshan Li ◽  
Mengshi Liu ◽  
Yingxin Chao ◽  
...  

Molecules ◽  
2018 ◽  
Vol 23 (12) ◽  
pp. 3143 ◽  
Author(s):  
Li Jia ◽  
Lingling Fu ◽  
Xiaoyan Wang ◽  
Wenzhi Yang ◽  
Hongda Wang ◽  
...  

The analytical platform UHPLC/Q-Orbitrap-MS offers a solution to quality investigation of TCM with high definiteness. Using Erzhi Pill (EZP) as a case, we developed UHPLC/Q-Orbitrap-MS based approaches to achieve systematic multicomponent identification and rapid authentication. Comprehensive multicomponent characterization of EZP was performed by negative/positive switching data-dependent high-energy collision-induced dissociation-MS2 (HCD-MS2) after 25 min chromatographic separation. By reference compounds comparison, elemental composition analysis, fragmentation pathways interpretation, and retrieval of an in-house library, 366 compounds were separated and detected from EZP, and 96 thereof were structurally characterized. The fingerprints of two component drugs (Ligustri Lucidi Fructus, LLF; Ecliptae Herba, EH) for EZP were analyzed under the same LC-MS condition by full scan in negative mode. In combination with currently available pharmacological reports, eight compounds were deduced as the ‘identity markers’ of EZP. Selective ion monitoring (SIM) of eight marker compounds was conducted to authenticate six batches of EZP samples. Both LLF and EH could be detected from all EZP samples by analyzing the SIM spectra, which could indicate their authenticity. Conclusively, UHPLC/Q-Orbitrap-MS by rapid polarity switching could greatly expand the potency of untargeted profiling with high efficiency, and SIM of multiple chemical markers rendered a practical approach enabling the authentication of TCM formulae.


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