Library-based UHPLC-Q-exactive-orbitrap-MS putative identification of isomeric and non-isomeric bioactives from <i>Zibushengfa</i> Tablet and pharmacopeia quality-marker chemistry

Chen, Shaoman; Li, Xican; Zeng, Jingyuan; Cai, Rongxin; Li, Chunhou; Chen, Dong Feng

doi:10.1080/10826076.2023.2223640

Cited by 10 publications

(8 citation statements)

References 74 publications

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“…In the current Pharmacopoeia (2020), there was only one ole Q-marker (23) for reliable HPLC analysis. Aa a result, the total characterizing rate (TCR) was 10.5% (2 ÷ 19); while the speci cally characterizing rate (SCR) was 0.0%, according to our recent de nition [17] . For new Q-markers system, the TCR and SCR values were calculated as 36.8% (7 ÷ 19) and 26.3% (5 ÷ 19), respectively.…”

Section: Uv-vis Spectra Scanning 34 Anti-counterfeiting Validation Ex...mentioning

confidence: 85%

Database-aided UHPLC-Q-orbitrap MS/MS Strategy Putatively Identifies 52 Compounds from Wushicha Granule to Propose Anti-counterfeiting Quality-markers for Pharmacopoeia

Chen

Zeng

et al. 2023

Preprint

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Wushicha Granule, an over-the-counter-drug (OTC) prescription, consists of 19 traditional Chinese herbals medicines (CHMs), such as Chaihu, Hongcha, Chuanxiong, Houpo, and Gancao. The five however have not been effectively characterized by the quality-markers (Q-markers) system in current Pharmacopoeia. The study therefore established a novel database-aided ultra-high performance liquid chromatography-quadrupole-orbitrap mass spectrometry (UHPLC-Q-orbitrap MS/MS) strategy. The strategy has putatively identified 52 compounds from Wushicha Granule, mainly including flavonoids, saponins, alkaloid, lignins, and lactones. Especially, saponin “glycyrrhetinic acid” in the Granule was specifically identified as 18β-configuration (rather than 18α-configuration). Meanwhile, two pairs of isomers were fully discriminated, including vitexin vs isovitexin and daidzein vs 7,4'-dihydroxyflavone. 8β-Glycyrrhetinic acid, together with saponin saikosaponin A, alkaloid caffeine, lactone S-senkyunolide A, and lignin magnolol, were further studied using quantum chemical calculation, UV-vis spectra, and anti-counterfeiting validation experiment. In the validation experiment, they have successfully recognized 6 counterfeit Wushicha Granules, by means of a LC-MS equipped extraction software. Based on these results, 8β-glycyrrhetinic acid is recommended to replace the old Q-marker “glycyrrhetinic acid”; while saikosaponin A, caffeine, S-senkyunolide A, and magnolol are recommended as new Q-markers. These recommendations can not only recognize the counterfeits regarding Chaihu, Hongcha, Chuanxiong, Houpo, and Gancao, but also prevent the possible safety-incident. All these will greatly improve the efficiency and specificity of current Pharmacopoeia.

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Section: Uv-vis Spectra Scanning 34 Anti-counterfeiting Validation Ex...mentioning

confidence: 85%

Database-aided UHPLC-Q-orbitrap MS/MS Strategy Putatively Identifies 52 Compounds from Wushicha Granule to Propose Anti-counterfeiting Quality-markers for Pharmacopoeia

Chen

Zeng

et al. 2023

Preprint

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“…To prevent a similar tragedy, a new principle named “non-industrialization” was recently proposed by our team [ 17 ]. According to the principle, one Q-marker candidate should not be easily obtained via industrialization.…”

Section: Discussionmentioning

confidence: 99%

“…In the current Pharmacopoeia (2020), there was only one ole Q-marker (23) for reliable HPLC analysis. Aa a result, the total characterizing rate (TCR) was 10.5% (2 ÷ 19); while the specifically characterizing rate (SCR) was 0.0%, according to our recent definition [ 17 ]. For new Q-markers system, the TCR and SCR values were calculated as 36.8% (7 ÷ 19) and 26.3% (5 ÷ 19), respectively.…”

Section: Discussionmentioning

confidence: 99%

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Database-aided UHPLC-Q-orbitrap MS/MS strategy putatively identifies 52 compounds from Wushicha Granule to propose anti-counterfeiting quality-markers for pharmacopoeia

Li,

Chen,

Zeng

et al. 2023

Chin Med

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Wushicha Granule, an over-the-counter-drug (OTC) prescription, consists of 19 traditional Chinese herbals medicines (CHMs), such as Chaihu, Hongcha, Chuanxiong, Houpo, and Gancao. The five however have not been effectively characterized by the quality-markers (Q-markers) system in current Pharmacopoeia. The study therefore established a novel database-aided ultra-high performance liquid chromatography-quadrupole-orbitrap mass spectrometry (UHPLC-Q-orbitrap MS/MS) strategy. The strategy has putatively identified 52 compounds from Wushicha Granule, mainly including flavonoids, saponins, alkaloid, lignins, and lactones. Especially, saponin “glycyrrhetinic acid” in the Granule was specifically identified as 18β-configuration (rather than 18α-configuration). Meanwhile, two pairs of isomers were fully discriminated, including vitexin vs isovitexin and daidzein vs 7,4'-dihydroxyflavone. 8β-Glycyrrhetinic acid, together with saponin saikosaponin A, alkaloid caffeine, lactone S-senkyunolide A, and lignin magnolol, were further studied using quantum chemical calculation, UV–vis spectra, and anti-counterfeiting validation experiment. In the validation experiment, they have successfully recognized 6 counterfeit Wushicha Granules, by means of a LC–MS equipped extraction software. Based on these results, 8β-glycyrrhetinic acid is recommended to replace the old Q-marker “glycyrrhetinic acid”; while saikosaponin A, caffeine, S-senkyunolide A, and magnolol are recommended as new Q-markers. These recommendations can not only recognize the counterfeits regarding Chaihu, Hongcha, Chuanxiong, Houpo, and Gancao, but also prevent the possible safety-incident. All these will greatly improve the efficiency and specificity of current Pharmacopoeia.

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“…Our team however established a database-a nity UHPLC-Q-Exactive-Orbitrap-MS/MS putative identi cation strategy [7,8] . This strategy could completely elucidate the MS fragment, and de nitely give stereo-con guration of chiral compounds, as well as clearly discriminate the isomers [9].…”

Section: Introductionmentioning

confidence: 99%

Putative Identification of 12 Isomeric and 21 Non-isomeric Compounds from Leaves of Rubus Alceifolius Poir Using Database-affinity UHPLC-Q-Exactive-Qrbitrap-MS/MS

Li,

Zeng,

et al. 2023

Preprint

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This is the first article to report of the chemical profile of the leaves of Rubus alceifolius Poir, a widely distributed medicinal plant in the Eastern Hemisphere. Fresh leaves of R. alceifolius were treated by a set of experimental protocols to prepare a lyophilized aqueous extract. A novel strategy was used to analyze the extract, i.e., The extract was then analyzed using a new strategy, i.e., database-affinity ultra-high-performance liquid chromatography-quadrupole-Exactive-Orbitrap-tandem mass spectrometry (UHPLC-Q-Exactive-Orbitrap-MS/MS). Using MS/MS at full elucidation and comparison with the database, 33 compounds were putatively identified, including 12 flavonoid derivatives, 6 phenolic acid derivatives, 6 caffeoylquinic acids, two tea polyphenols, and others. Especially, 12 isomers have been strictly distinguished, including apigenin vs 2'-hydroxydaidzein, luteolin 7-O-glucuronide vs scutellarin, (+) catechin vs (-) epicatechin, 3-O-caffeoylquinic acid vs 4-O-caffeoylquinic acid vs 5-O-caffeoylquinic acid, and 3,4-O-dicaffeoylquinic acid vs 3,5-O-dicaffeoylquinic acid vs 4,5-O-dicaffeoylquinic acid. In addition, 21 non-isomeric compounds were also found under both negative and positive ion models, such as ellagic acid and gallic acid. Structural comparison suggested that there were biogenetic relationships among the flavonoid derivatives, such as glycosidation and hydroxylation. All these new findings will help to understand the substance basis of the traditional medicinal functions of R. Alceifolius. The structural comparison suggested biogenetic relationships between flavonoid derivatives, such as glycosidation and hydroxylation. These findings will allow the scientific community to better understand R. Alceifolius traditional medicinal functions.

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Library-based UHPLC-Q-exactive-orbitrap-MS putative identification of isomeric and non-isomeric bioactives from Zibushengfa Tablet and pharmacopeia quality-marker chemistry

Cited by 10 publications

References 74 publications

Database-aided UHPLC-Q-orbitrap MS/MS Strategy Putatively Identifies 52 Compounds from Wushicha Granule to Propose Anti-counterfeiting Quality-markers for Pharmacopoeia

Database-aided UHPLC-Q-orbitrap MS/MS Strategy Putatively Identifies 52 Compounds from Wushicha Granule to Propose Anti-counterfeiting Quality-markers for Pharmacopoeia

Database-aided UHPLC-Q-orbitrap MS/MS strategy putatively identifies 52 compounds from Wushicha Granule to propose anti-counterfeiting quality-markers for pharmacopoeia

Putative Identification of 12 Isomeric and 21 Non-isomeric Compounds from Leaves of Rubus Alceifolius Poir Using Database-affinity UHPLC-Q-Exactive-Qrbitrap-MS/MS

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