Comprehensive Qualitative Ingredient Profiling of Chinese Herbal Formula Wu-Zhu-Yu Decoction via a Mass Defect and Fragment Filtering Approach Using High Resolution Mass Spectrometry

Xu, Huarong; Niu, Huibin; He, Bin; Chang, Cui; Li, Qing; Bi, Kaishun

doi:10.3390/molecules21050664

Cited by 25 publications

(12 citation statements)

References 23 publications

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“…The condence with which structure can be assigned based on mass spectrometric data is increased when retention time and fragmentation patterns for the component of the unknown sample can be compared to those of pure, isolated standards. [186][187][188] However, mass spectrometry is not a conclusive technique for assigning conguration of stereoisomers.…”

Section: Structure Elucidation Of Constituents Of Botanical Natural Pmentioning

confidence: 99%

Selection and characterization of botanical natural products for research studies: a NaPDI center recommended approach

et al. 2019

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Section: Structure Elucidation Of Constituents Of Botanical Natural Pmentioning

confidence: 99%

Selection and characterization of botanical natural products for research studies: a NaPDI center recommended approach

et al. 2019

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“…In recent years, hyphenated techniques are powerful tools for rapid online qualitative analysis of unknown compounds in complex matrix [5][6][7], especially LC-Q-TOF-MS because of its high resolution and sensitivity [8][9][10][11][12]. Normally, TCMs contain more than tens to hundreds or even thousands of components, and abundant information was generated by numerous MS ions from any components as well as matrix in the detection of herbal extracts.…”

Section: Introductionmentioning

confidence: 99%

Development of a systematic strategy for the global identification and classification of the chemical constituents and metabolites of Kai‐Xin‐San based on liquid chromatography with quadrupole time‐of‐flight mass spectrometry combined with multiple data‐processing approaches

Wang

Liu

Yang

et al. 2018

J of Separation Science

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To rapidly identify and classify complicated components and metabolites for traditional Chinese medicines, a liquid chromatography with quadrupole time-of-flight mass spectrometry method combined with multiple data-processing approaches was established. In this process, Kai-Xin-San, a widely used classic traditional Chinese medicine preparation, was chosen as a model prescription. Initially, the fragmentation patterns, diagnostic product ions and neutral loss of each category of compounds were summarized by collision-induced dissociation analysis of representative standards. In vitro, the multiple product ions filtering technique was utilized to identify the chemical constituents for globally covering trace components. With this strategy, 108 constituents were identified, and compounds database was successfully established. In vivo, the prototype compounds were extracted based on the established database, and the neutral loss filtering technique combined with the drug metabolism reaction rules was employed to identify metabolites. Overall, 69 constituents including prototype and metabolites were characterized in rat plasma and nine constituents were firstly characterized in rat brain, which may be the potential active constituents resulting in curative effects by synergistic interaction. In conclusion, this study provides a generally applicable strategy to global metabolite identification for the complicated components in complex matrix and a chemical basis for further pharmacological research of Kai-Xin-San.

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“…However, only salvianolic acid B, tanshinone IIA, and bornel were used as marker compounds for the quality control in the current specification for GXSTC [ 29 ].The chemical substances are one of the important factors to explore their mechanism of action. However, the constituents in GXSTC in vitro and in vivo have not been fully investigated [ 30 ]. Until now, there were only three published papers on the chromatographic fingerprint and determination of several compounds in GXSTC by high performance liquid chromatography [ 31 , 32 ] or gas chromatography [ 33 ].…”

Section: Introductionmentioning

confidence: 99%

“…The reported identification analysis of Salvia miltiorrhiza Bunge only included nuclear magnetic resonance spectroscopy, high performance liquid chromatography and liquid chromatography quadrupole-time-of-flight mass spectrometry (LC-Q-TOF/MS) [ 20 , 21 , 22 , 23 ]. Currently, LC-Q-TOF/MS has been applied widely in the separation and identification of complex components in TCM [ 30 , 34 , 35 ]. Compared to other mass spectrometry methods, Q-TOF/MS has the characteristics of greater accuracy, higher scanning speed and a wider range of masses [ 36 ].…”

Section: Introductionmentioning

confidence: 99%

“…It can provide an accurate molecular mass and adequate structural information for the characteristic fragment as well as the isotopic abundance and element composition [ 37 ]. For mass data provided by high-resolution mass spectrometry, the information dependent acquisition (IDA) strategy can maximize the discovery of compounds [ 30 ].Mass defect refers to the difference between the exact molecular weight of an element (compound) and its nearest integral value. For the similar structure compounds (such as the parent drug and its metabolites being natural homologues), there is a large difference in the molecular weight of integral part, but the mass defect is usually located in a very narrow range [ 35 ].…”

Section: Introductionmentioning

confidence: 99%

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Comprehensive Identification of Guan-Xin-Shu-Tong Capsule via a Mass Defect and Fragment Filtering Approach by High Resolution Mass Spectrometry: In Vitro and In Vivo Study

Gao

et al. 2017

Molecules

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The Guan-Xin-Shu-Tong capsule (GXSTC) is a well-known traditional Chinese medicine that is used for the treatment of coronary heart disease. Despite its common use in China, basic pharmacological research on its active components is limited. A comprehensive analytical method using quadrupole-time-of-flight mass spectrometry (Q-TOF/MS), specifically with the Triple TOF 5600 platform, was developed to characterize the compounds in the GXSTC powder itself (in vitro) as well as the active components in healthy and heart disease model rats after its oral administration (in vivo). The 5600 platform was operated in both positive and negative ion modes, before the raw data were processed using the extracted ion chromatography (EIC), mass defect filtering (MDF) and fragment filtering (FF) techniques. With the aid of reference compounds for retention time and fragment ion comparisons, 18 compounds were unambiguously identified in vitro. An additional 56 other compounds were tentatively characterized using the accurate quasi-molecular ion mass and Tandem mass spectrometry (MS/MS) fragmentation pattern strategies. Among them, 30 compounds were characterized based on the MDF and FF approaches. Normal rats in addition to hyperlipidemic (HL) and acute blood stasis (ABS) model rats were given a single oral dose of GXSTC solution for subsequent blood analysis at 1 and 2 h after administration. A total of 24 prototypecomponents and 20 metabolites derived from GXSTC were differentially detected across the three animal groups, including the absence of four phase II phenolic acid metabolites in the ABS group and the presence of three diterpenoid-related metabolites exclusive to the HL group. The use of reference compounds as well as the mass defect and fragment-filtering strategies were critical to identify GXSTC compounds in vitro and in vivo. This can be used for further quality control and pharmacological studies aimed at characterizing the active and potential beneficial compounds of this ancient medicine.

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Comprehensive Qualitative Ingredient Profiling of Chinese Herbal Formula Wu-Zhu-Yu Decoction via a Mass Defect and Fragment Filtering Approach Using High Resolution Mass Spectrometry

Cited by 25 publications

References 23 publications

Selection and characterization of botanical natural products for research studies: a NaPDI center recommended approach

Selection and characterization of botanical natural products for research studies: a NaPDI center recommended approach

Development of a systematic strategy for the global identification and classification of the chemical constituents and metabolites of Kai‐Xin‐San based on liquid chromatography with quadrupole time‐of‐flight mass spectrometry combined with multiple data‐processing approaches

Comprehensive Identification of Guan-Xin-Shu-Tong Capsule via a Mass Defect and Fragment Filtering Approach by High Resolution Mass Spectrometry: In Vitro and In Vivo Study

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