Global identification and determination of the major constituents in Kai-Xin-San by ultra-performance liquid chromatography-quadrupole-Orbitrap mass spectrometry and gas chromatography-mass spectrometry

Ren, L.; Yin, Jiaxin; Wu, Mengfan; Ding, Hui; Han, Lifeng; Yang, Wenzhi; Song, Xinbo; Bie, Songtao; Wang, Chunhua; He, Yue; Yu, Heshui; Li, Zheng

doi:10.1016/j.jpba.2021.114385

Cited by 14 publications

(8 citation statements)

References 29 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…A variety of commercial software sets for chemical identification have been developed, including Waters UNIFI 9 and Thermo Fisher Compound Discoverer. 10 These were developed primarily for the identification of chemicals through targeted screening using known databases. Recently, a new and open method, named Global Natural Products Social molecular networking (GNPS, https://gnps.ucsd.edu/), has been established by the Center for Computational Mass Spectrometry of the University of California San Diego.…”

Section: Introductionmentioning

confidence: 99%

“…Despite abundant available MS data, unequivocal identification of compounds in complex mixtures remains a challenge. A variety of commercial software sets for chemical identification have been developed, including Waters UNIFI and Thermo Fisher Compound Discoverer . These were developed primarily for the identification of chemicals through targeted screening using known databases.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

UHPLC Q-Orbitrap Mass Spectrometry-Based Molecular Networking for Identification of Chemical Constituents in the Multi-Herb Formula Runyan Mixture

Zhang

et al. 2023

ACS Omega

View full text Add to dashboard Cite

Traditional Chinese medicine (TCM) in-hospital preparations are approved for use only in the hospital where they are prepared. They are widely used in China because of their efficacy and affordable price. However, few researchers focused on their quality controls and treatment mechanisms, for which a key consideration is the elucidation of their chemical composition. Runyan mixture (RY) is a typical in-hospital TCM preparation comprising a formula of eight herbal drugs used for adjuvant therapy of upper respiratory tract infections. The chemical constituents of formulated RY have not yet been elucidated. In the present work, RY was analyzed by a ultrahigh-performance liquid chromatography system equipped with high-resolution orbitrap mass spectrometry (MS). The acquired MS data were processed by MZmine and a feature-based molecular networking was constructed to identify the metabolites of RY. 165 compounds including 41 flavonoid O-glycosides, 11 flavonoid C-glycosides, 18 quinic acids, 54 coumaric acids, 11 iridoids, and 30 others were identified. This study demonstrates an efficient method to identify compounds in complex herbal drug mixtures using high-resolution MS and molecular networking tools which will support future research into quality controls and treatment mechanisms of in-hospital TCM preparations.

show abstract

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

UHPLC Q-Orbitrap Mass Spectrometry-Based Molecular Networking for Identification of Chemical Constituents in the Multi-Herb Formula Runyan Mixture

Zhang

et al. 2023

ACS Omega

View full text Add to dashboard Cite

show abstract

“…Quantitatively, the parallel reaction monitoring (PRM) model of ultra‐high‐performance liquid chromatography‐quadrupole‐Orbitrap‐mass spectrometry (UHPLC‐Q‐Orbitrap‐MS) was used to quantify the main components in SHLPI. In our previous work, this method has been successfully applied to the quantification of major chemical components in Kai‐Xin‐San 13 . Compared with traditional selective response monitoring (SRM) methods, PRM has higher specificity and lower interference over a wider mass range 14 .…”

Section: Introductionmentioning

confidence: 99%

“…In our previous work, this method has been successfully applied to the quantification of major chemical components in Kai-Xin-San. 13 Compared with traditional selective response monitoring (SRM) methods, PRM has higher specificity and lower interference over a wider mass range. 14 In addition, it can monitor all transitions and eliminates the effort required to develop and optimize traditional SRM analysis.…”

Section: Introductionmentioning

confidence: 99%

Comprehensive multicomponent characterization and quality assessment of Shuang‐Huang‐Lian powder injection using ultra‐high‐performance liquid chromatography‐quadrupole time‐of‐flight‐mass spectrometry and ultra‐high‐performance liquid chromatography‐quadrupole‐Orbitrap‐mass spectrometry

Yin

Zhang

et al. 2023

Rapid Comm Mass Spectrometry

Self Cite

View full text Add to dashboard Cite

Rationale: Shuang-Huang-Lian powder injection (SHLPI) is a well-known modern traditional Chinese medicine formula preparation (TCMFP) widely used to treat acute upper respiratory infections. However, SHLPI is extracted from pure Chinese medicine and administered through an injection, and many adverse reactions have been reported clinically. Therefore, it is necessary to characterize in depth the chemical composition of SHLPI and quantitatively analyze its potential allergenic components.Methods: In this study, the samples were analyzed using ion mobility ultra-highperformance liquid chromatography-quadrupole time-of-flight-mass spectrometry (UHPLC-QTOF-MS) combined with a self-built database. Furthermore, the parallel reaction monitoring (PRM) model of ultra-high-performance liquid chromatographyquadrupole-Orbitrap-mass spectrometry (UHPLC-Q-Orbitrap-MS) was used to successfully quantify 10 representative bioactive components.Results: Using this strategy 90 compounds were identified, the fragmentation pathways of five representative compounds in the five main components of SHLPI were summarized, and 10 components (neochlorogenic acid, chlorogenic acid, sweroside, forsythiaside A, luteoloside, isochlorogenic acid B, isochlorogenic acid C, baicalin, phillyrin, and baicalein) were determine as the quality markers of SHLPI based on UPLC-Q-Orbitrap-MS.Conclusions: This work comprehensively characterized the material basis of SHLPI, summarized the cracking laws of representative substances, and quantitatively analyzed 10 potential allergenic components. Therefore, this study could provide a Jiaxin Yin and Chao Li contributed equally to this work.

show abstract

“…Therefore, this method can tentatively identify components without reference standards according to exact MS data. The UHPLC-Q-Orbitrap MS method combined the inclusion list, and data-dependent acquisition was established to achieve a comprehensive characterization of the TCM formula Kai-Xin-San, and 211 compounds were identified by comparison with reference standards, literature data, and databases [ 8 ]. A total of 18 phenolic acids were identified in Lycium ruthenicum Murray by comparing the retention time and the exact m / z in authentic standards using UPLC-Q-Orbitrap MS [ 9 ].…”

Section: Introductionmentioning

confidence: 99%

Chemical Constituent Analysis of Ranunculus sceleratus L. Using Ultra-High-Performance Liquid Chromatography Coupled with Quadrupole-Orbitrap High-Resolution Mass Spectrometry

Cao

Liu

et al. 2022

Molecules

View full text Add to dashboard Cite

Ranunculus sceleratus L.(RS) has shown various pharmacological effects in traditional Chinese medicine. In our previous study, the positive therapeutic effect on α-naphthylisothiocyanate induced intrahepatic cholestasis in rats was obtained using TianJiu treatment with fresh RS. However, the chemical profile of RS has not been clearly clarified, which impedes the research progress on the therapeutic effect of RS. Herein, an ultra-high performance liquid chromatography coupled with quadrupole Orbitrap high-resolution mass spectrometry (UHPLC-Q-Orbitrap HRMS) method was developed to rapidly separate and identify multiple constituents in the 80% methanol extract of RS. A total of sixty-nine compounds (19 flavonoids, 22 organic acids, 6 coumarins, 4 lignans, 14 nitrogenous compounds, and 4 anthraquinones) were successfully characterized. A total of 12 of these compounds were unambiguously identified by standard samples. Their mass spectrometric fragmentation pathways were investigated. It is worth noting that flavonoids and lignans were identified for the first time in RS. In this study, we successfully provide the first comprehensive report on identifying major chemical constituents in RS by UHPLC-Q-Orbitrap HRMS. The obtained results enrich the RS chemical profile, paving the way for further phytochemical study, quality control, and pharmacological investigation of RS.

show abstract

Global identification and determination of the major constituents in Kai-Xin-San by ultra-performance liquid chromatography-quadrupole-Orbitrap mass spectrometry and gas chromatography-mass spectrometry

Cited by 14 publications

References 29 publications

UHPLC Q-Orbitrap Mass Spectrometry-Based Molecular Networking for Identification of Chemical Constituents in the Multi-Herb Formula Runyan Mixture

UHPLC Q-Orbitrap Mass Spectrometry-Based Molecular Networking for Identification of Chemical Constituents in the Multi-Herb Formula Runyan Mixture

Chemical Constituent Analysis of Ranunculus sceleratus L. Using Ultra-High-Performance Liquid Chromatography Coupled with Quadrupole-Orbitrap High-Resolution Mass Spectrometry

Contact Info

Product

Resources

About