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1.
    
Scrophulariae Radix is one of the most popular traditional Chinese medicines. The harvesting time of Scrophulariae Radix is closely related to the quality of products in this traditional Chinese medicine. The goal of the study is to analyze the dynamic changes of metabolite accumulation in Scrophulariae Radix. The difference of constituents in Scrophulariae Radix harvested at different times was analyzed by liquid chromatography with triple quadrupole‐time of flight tandem mass spectrometry coupled with principal component analysis and partial least‐square discriminant analysis. According to the accurate mass of molecular and product ions provided by triple quadrupole‐time of flight tandem mass spectrometry, a total of 30 differential constituents were identified. Furthermore, the contents of ten index differential constituents in Scrophulariae Radix were simultaneously determined by liquid chromatography coupled with triple quadrupole‐linear ion trap tandem mass spectrometry. Gray relational analysis was performed to evaluate the samples harvested at different times according to the contents of ten constituents. All of the results demonstrated that the quality of Scrophulariae Radix collected at traditional harvest time was better. This study will provide the basic information for revealing the dynamic change law of metabolite accumulation of Scrophulariae Radix and exploring its quality forming mechanism.  相似文献   

2.
    
Quality control plays a key role in the application of Chinese materia medica, especially in the preparation of traditional Chinese medicine. A pseudotargeted analysis method using an ultra-high-performance liquid chromatography-quadrupole-time-of-flight-mass spectrometry that was operated in the sequential window acquisition of all theoretical spectra mode was proposed to explore the chemical markers of traditional Chinese medicine preparation. Full-scan-based untargeted analysis was applied to extract the target ions. After data preprocessing, 302 target ions were extracted and used for the subsequent sequential window acquisition of all theoretical spectra analyses. The established sequential window acquisition of all theoretical spectra-based pseudotargeted approaches exhibited good repeatability and a wide linear range. The established method was successfully applied to discover analytical markers for the Yuanhu Zhitong tablet. After multivariate statistical analysis, 94 potential markers were identified. Ten markers were annotated by matching accurate m/z and product ion information obtained from previous reports. It is clearly indicated that the pseudotargeted analysis could make a great contribution to the quality assessment of traditional Chinese medicine preparation as a newly emerging technique.  相似文献   

3.
    
Lonicerae japonicae Flos, a traditional Chinese medicine, has the function of evacuating heat and detoxifying. To promote the optimization of Lonicerae japonicae Flos germplasms and improve the quality of medicinal materials, 55 batches of five Lonicerae japonicae Flos germplasms with the same origin were collected during different periods, a UHPLC-TOF-MS method was established, and 22 kinds of phenolic acids were found and qualitatively analysed. Seventeen phenolic acids were selected for quantitative analysis by UHPLC-QqQ-MS/MS, and the quantitative results were analysed by principal component analysis, orthogonal partial least squares-discriminant analysis, and partial least squares discriminant analysis. The contents of phenolic acids in periods S1–S6 were found to be significantly different. There were also significant differences in the accumulation of phenolic acids in Lonicerae japonicae Flos during different growth periods. Ferulic acid, 5-O-caffeoylquinic acid, and caffeic acid were determined to be important components to distinguish the different growth periods of Lonicerae japonicae Flos. There were significant differences in the phenolic acid content of different germplasms of Lonicerae japonicae Flos, and the total amount of 17 phenolic acids and total acids (chlorogenic acid, 3,5-di-O-caffeoylquinic acid, and 4,5-di-O-caffeoylquinic acid) in “Hua Jin No. 6” was highest, so the quality of “Hua Jin No. 6” was better than that of the four other germplasms. In addition, chlorogenic acid methyl ester and caffeic acid were the smallest markers in combination to distinguish the five germplasms of Lonicerae japonicae Flos.  相似文献   

4.
    
Bilobetin, a natural compound extracted from Ginkgo biloba, has various pharmacological activities such as antioxidation, anticancer, antibacterial, antifungal, anti‐inflammatory, antiviral, and promoting osteoblast differentiation. However, few studies have been conducted and there are no reports on its metabolites owing to its low content in nature. In addition, it has been reported to have potential liver and kidney toxicity. Therefore, this study aimed to identify the metabolites of bilobetin in vitro and in vivo. Bilobetin was incubated with liver microsomes to determine metabolites in vitro, and faeces and urine were collected after oral administration to rats to determine metabolites in vivo. After the samples were processed, they were measured using ultra‐high‐performance liquid chromatography coupled with quadrupole time‐of‐flight mass spectrometry. As a result, a total of 21 and 9 metabolites were detected in vivo and in vitro, respectively. Demethylation, demethylation and loss of water, demethylation and hydrogenation, demethylation and glycine conjugation, oxidation, methylation, oxidation and methylation, and hydrogenation were the main metabolic pathways. This study is the first to identify the metabolites of bilobetin and provides a theoretical foundation for the safe use of bilobetin in clinical application and the development of new drugs.  相似文献   

5.
    
A simple and sensitive analysis using ultra high performance liquid chromatography with a tandem mass spectrometric system operated in selected reaction monitoring mode was developed for the determination of 11 phenolic acids, atractyloside, and carboxyatractyloside in rat plasma. The two classes of analytes were then separated on a Waters ACQUITY? UPLC HSS T3 column (50 mm × 2.1 mm, 1.8 µm) using gradient elution with a mobile phase of 0.2% formic acid in water containing 10 mM ammonium acetate and methanol. Detection was accomplished by selected reaction monitoring scanning via an electrospray source operating in negative ionization mode. The calibration curve was linear (R2 = 0.990) over a concentration range of 1.20–3500 ng/mL, while the validated lower limit of quantification was 1.20 ng/mL. The precision varied from 0.84 to 4.62%, and the accuracy varied within ±5%. The method proved robust with sample freezing and thawing and with short‐ and long‐term sample storage. The established method was used for simultaneous quantification and was successfully used for the first time for the pharmacokinetic evaluation of 13 compounds after the intragastric administration of raw and processed Fructus Xanthii in rats. The results indicated that processing affects the absorption and metabolism of Fructus Xanthii extract. Importantly, the results also indicated the importance of processing for the clinical application of traditional Chinese medicine.  相似文献   

6.
    
Yougui pills are a classic Chinese medicine that shows significant effects on nerve regeneration and neuroprotection in modern pharmacological studies. With a complex formula, Yougui pills have faced significant challenges in the fields of bioanalysis and pharmacokinetics in animals and human studies. In the present study, a specific and accurate high‐performance liquid chromatography with tandem mass spectrometry method was developed and validated for the quantitative determination of the six bioactive components in rat plasma after oral administration of Yougui pills. Chromatographic separation was performed on a C18 column with a gradient elution system. Samples were analysed using positive ion mode with multiple reaction monitoring mode. The assay showed good linearity for all six bioactive components in the dynamic range of 0.50 to 50 ng/mL with acceptable intra‐ and inter‐batch accuracy and precision. The lower limits of quantification were 0.50 ng/mL for all six bioactive components. The method was successfully applied to rat pharmacokinetics after oral administration of Yougui pills. All six bioactive components were detected in rat plasma, including songorine, benzoylhypaconitine, benzoylmesaconitine, neoline, karacoline, and sweroside, while some other target compounds were not detected, such as rhmannioside A, loganin, and cornuside I. After oral administration of Yougui pills at a dose of 2500 mg/kg, all six bioactive components were rapidly absorbed, resulting in tmax values less than 1 h and relative lower Cmax values. The t1/2 values for songorine, benzoylhypaconitine, benzoylmesaconitine, neoline, karacoline, and sweroside were calculated to be 2.62 ± 0.67, 2.11 ± 0.45, 1.94 ± 0.35, 1.88 ± 0.31, 2.07 ± 0.44, and 1.59 ± 0.30 h, which indicated that Yougui pills should be taken in multiple oral doses over a relatively short period.  相似文献   

7.
Betamethasone and dexamethasone are two corticosteroids differing in the stereoisomery of their C-16 methyl group. These two compounds are imperfectly separated by reversed-phase liquid chromatography and their mass spectra are very similar, leading to a difficult unambiguous identification according to European criteria. A method is proposed for differentiating betamethasone and dexamethasone using liquid chromatography/tandem mass spectrometry and multivariate statistical analysis. Multiple analysis of variance was used for the justification and the selection of diagnostic ions. Principal component analysis permitted the suitability of the approach to be tested on a large number of samples. Discriminant factorial analysis was finally performed to build a decisional model based on the six most significant ions. This novel utilization of mass spectrometric data appeared efficient for the unambiguous identification of the target analytes in urine samples.  相似文献   

8.
    
Abri Herba and Abri mollis Herba both were important members of the Leguminosae family in southwestern China. Abri mollis Herba was often used as Abri Herba due to their proximity, but there are few studies on pharmacokinetics to compare their main identical active compositions. A sensitive and selective high‐performance liquid chromatography with tandem mass spectrometry method in the positive/negative electrospray ionization switching mode was developed and validated for the simultaneous analysis of four flavonoids and two alkaloids in rat plasma. The chromatographic separation was carried out on a C18 column with a gradient mobile phase consisting of methanol and 0.5% acetic acid. The detection of the target compounds was conducted in multiple‐reaction monitoring mode with a hybrid triple quadrupole linear ion trap mass spectrometer equipped with positive/negative ion‐switching electrospray ion source. The differences in pharmacokinetics were discovered, which indicated that the substitution between them is some degree of irrationality. The validated method was successfully applied to pharmacokinetic study of the six components in male rat plasma after oral administration of Abri Herba and Abri mollis Herba extract and the results in the study would provide a useful guide for the clinical application of Abri Herba with those in Abri mollis Herba.  相似文献   

9.
    
Saiga horn extracts were analyzed with the goal of obtaining new information about compounds present in it. The purpose of this study is to find synthetic alternatives to Saiga horn extract, which is used in traditional Chinese medicine, by identifying potentially biologically active compounds in the extracts. Using high‐performance liquid chromatography coupled with high‐resolution mass spectrometry, we have been able to identify a series of short‐chain polyhydroxybutyrates in alcoholic extracts of Saiga horn. Optimized high‐performance liquid chromatography coupled with tandem mass spectrometry methods for analysis of short‐chain poly‐3‐hydroxybutyrates were developed and subsequently applied to investigate Saiga horn extract for the presence of these compounds, which might explain its biological actions, particularly for its antipyretic and procoagulant properties.  相似文献   

10.
    
Polygoni Multiflori Caulis is a traditional Chinese medicine that has been used for a long time to treat sleep disorders. However, the multiple chemical composition analysis has not been reported. In this study, a simple, rapid and effective ultra‐high performance liquid chromatography coupled with quadrupole time‐of‐flight mass spectrometry method was established to characterize the components of Polygoni Multiflori Caulis. In addition, a chemical comparative analysis was performed with Polygoni Multiflori Radix, another traditional Chinese medicine from the same plant, through multivariate statistical analysis and semi‐quantitative analysis to screen the difference in chemical ingredients between these two herbal medicines from same medicinal plant. A total of 33 peaks were detected within 25 min, and 28 of them were identified or tentatively characterized by comparing the retention time and mass spectrometry data. Based on the results, 12 characteristic components were screened out by multivariate statistical analysis, and their content change trends were compared by semi‐quantitative analysis.  相似文献   

11.
    
The Wen‐Jing decoction, a traditional Chinese medicine formula, has been used as a blood‐activating and stasis‐eliminating drug to treat gynaecological syndromes, such as dysmenorrhea, amenorrhea, and menstrual disorders. However, its pharmacodynamic material basis and mechanism of action have not been thoroughly elucidated to date. The goal of this study was to characterize and identify multiple constituents and metabolites in Wen‐Jing decoction. An ultra high performance liquid chromatography coupled with electrospray ionization quadrupole time‐of‐flight tandem mass spectrometry method was established and validated in the present study for the first time. A total of 101 compounds, including 11 monoterpene glycosides, 19 flavonoids, 49 triterpene saponins, 5 phthalides, 3 phytoecdysones, and 14 others, were unambiguously or tentatively characterized by comparing their retention times and MS data with reference standards or with data reported in the literature. After oral administration of Wen‐Jing decoction, 27 compounds, including nine prototype compounds and 18 metabolites were detected in rat plasma. Thus, the ultra high performance liquid chromatography coupled with electrospray ionization quadrupole time‐of‐flight tandem mass spectrometry method was found to be efficient for in‐depth structural elucidation of chemical compounds in complex matrices of herbal medicines, which will provide useful chemical information for quality control and mechanism‐of‐action research.  相似文献   

12.
    
Callerya nitida var. hirsutissima. Z.Wei is a classical, traditional Chinese herbal medicine mostly used to treat rheumatoid arthritis. Recent reports suggest that inconsistent and poor-quality control levels have primarily affected the therapeutic efficacy. Therefore, the aim of the current study was to investigate the active chemical ingredients, stability of components in blood, pharmacokinetics, and pharmacodynamics to specify the potential markers for quality control and quality evaluation of Callerya nitida. The active components in vitro and in vivo were obtained by ultra-high-performance liquid chromatography-mass spectrometry. Moreover, the changes of the bioactive components in the blood were monitored over time (0–24 h) in order to identify stable active components. On this basis, the pharmacokinetic characteristics of these ingredients combined with the anti-inflammatory activity were determined to screen out the potential markers for ensuring the quality control of Callerya nitida. The identified four components, such as calycosin, daidzein, formononetin, and 5-hydroxymethylfurfural, have the characteristics of intrinsic components, clearly defined structures, high exposure values, and in vivo stability, which are important for the therapeutic activity of pharmacologically active materials. Therefore, they can be used as potential markers to control the quality levels of Callerya nitida.  相似文献   

13.
    
Traditional Chinese medicine is the clinical experience accumulated by Chinese people against diseases. Da‐Bu‐Yin‐Wan is a famous traditional Chinese medicine formula consisting of Phellodendri amurensis Rupr., Anemarrhenae asphodeloides Bge., Radix Rehmanniae Preparata and Chinemys reevesii . In this study, ultra high performance liquid chromatography with electrospray ionization quadrupole time‐of‐flight high‐definition mass spectrometry with the control software of Masslynx (V4.1) was established for comprehensive screening and identification of the chemical constituents and serum metabolites of Da‐Bu‐Yin‐Wan in vivo and in vitro. Consequently, 70 peaks in the methanol extract from Da‐Bu‐Yin‐Wan and 38 peaks absorbed into rat blood were characterized. The 70 constituents in vitro included alkaloids, flavonoids, polysaccharide, limonoids, flavonoid, etc. And the 38 constituents consist of 22 absorbed prototypes and 16 metabolites of Da‐Bu‐Yin‐Wan absorbed in vivo. We fully clarified the chemical constituents of Da‐Bu‐Yin‐Wan and provided a scientific strategy for the screening and characterization of the chemical constituents and metabolites of traditional Chinese medicine in vitro and in vivo.  相似文献   

14.
    
Forsythiaside A is the major component of Forsythia suspensa. This study investigated the degradation mechanism of forsythiaside A. Eight degraded components including forsythiaside I, forsythiaside H, forsythiaside E, caffeic acid, suspensaside A, β‐hydroxy forsythiaside I, β‐hydroxy forsythiaside H, and β‐hydroxy forsythiaside A were identified by using ultra‐high performance liquid chromatography quadrupole time‐of‐flight mass spectrometry. Then, the quantitative analysis of multi‐components by a single‐marker was performed with ultra‐high performance liquid chromatography to simultaneously determine forsythiaside A, forsythiaside H, and forsythiaside I in Forsythia suspensa preparations. The result showed good linear relationships within 2.871–287.1, 0.231–23.1, and 0.983–98.3 μg/mL (r > 0.9998), with average recoveries of 97.7, 95.7, and 95.8% and relative standard deviations of 1.4, 2.4, and 1.8%, respectively. Using forsythiaside A as an internal reference, the relative retention values of forsythiaside H and forsythiaside I to forsythiaside A were calculated to be 0.89 and 0.61, respectively, and the relative correction factors were 0.816 and 0.799, respectively. The method for quantitative analysis of multi‐components by a single‐marker was applied to evaluate the overall quality of forsythia preparations. There was no significant difference in the measurement results of the method developed and the method of external standard.  相似文献   

15.
    
An ultra high performance liquid chromatography coupled with electrospray ionization quadrupole time‐of‐flight mass spectrometry method in both positive and negative ion modes was established in order to comprehensively investigate the major constituents in Wu Ji Bai Feng Pill. Briefly, a Waters ACQUITY UPLC HSS C18 column was used to separate the aqueous extract of Wu Ji Bai Feng Pill. A total of 0.1% formic acid in acetonitrile and 0.1% aqueous formic acid v/v were used as the mobile phase. All analytes were determined using quadrupole time‐of‐flight mass spectrometry with electrospray ionization source in positive and negative ion modes. At length, a total of 173 components including flavones and their glycosides, monoterpene glycosides, triterpene saponins, phenethylalchohol glycosides, iridoid glycosides, phthalides, tanshinones, phenolic acids, sesquiterpenoids and cyclopeptides were identified or tentatively characterized in Wu Ji Bai Feng Pill in an analysis of 16.0 min based on the accurate mass and tandem mass spectrometry behaviors. The developed method is rapid and highly sensitive to characterize the chemical constituents of Wu Ji Bai Feng Pill, which could not only be used for chemical standardization and quality control of Wu Ji Bai Feng Pill, but also be helpful for further study in vivo metabolism of Wu Ji Bai Feng Pill.  相似文献   

16.
    
Leonurus japonicus houtt, a well‐known herb of traditional Chinese medicine, is widely used to treat gynaecological diseases. In this study, a rapid and sensitive liquid chromatography with tandem mass spectrometry method for simultaneously quantifying leonurine and stachydrine, the two main bioactive components in Leonurus japonicus houtt, was developed and validated. Plasma samples were prepared by protein precipitation with acetonitrile and separation by a Hewlett Packard XDB‐C8 column (150 × 4.6 mm, id, 5 μm) equipped with a gradient elution system containing methanol‐water and 0.1% formic acid at a flow‐rate of 0.4 mL/min. Components were then detected by a mass spectrometer in positive electrospray ionization mode. This method showed good linearity, precision, accuracy, recovery, stability, and negligible matrix effects, which were within acceptable ranges. The method was successfully applied to compare the pharmacokinetics in normal rats and rats with cold‐stagnation and blood‐stasis primary dysmenorrhoea treated with Leonurus japonicus houtt electuary. The result showed significant differences (p < 0.05) in the pharmacokinetic parameters between the primary dysmenorrhoea and normal groups. This result implied that Leonurus japonicus houtt electuary remained longer and was absorbed slower in rats with primary dysmenorrhoea and exhibited higher bioavailability and peak concentration.  相似文献   

17.
    
Betulinic acid is a triterpenoid organic acid with remarkable antitumor properties and is naturally present in many fruits, condiments and traditional Chinese medicines. Currently, a strategy was developed for the identification of metabolites following the in vivo and in vitro biotransformation of Betulinic acid with rat intestinal bacteria utilizing ultra high performance liquid chromatography with time‐of‐flight mass spectrometry with polymeric solid‐phase extraction. As a result, 46 metabolites were structurally characterized. The results demonstrated that Betulinic acid is universally metabolized in vivo and in vitro, and Betulinic acid could undergo general metabolic reactions, including oxidation, methylation, desaturation, loss of O and loss of CH2. Additionally, the main metabolic pathways in vivo and in vitro were determined by calculating the relative content of each metabolite. This is the first study of Betulinic acid metabolism in vivo, whose results provide novel and useful data for better understanding of the safety and efficacy of Betulinic acid.  相似文献   

18.
    
Citrus reticulata semen, a traditional Chinese medicinal material, has desirable medicinal and dietary properties. In this study, a method combining ultra high performance liquid chromatography with Q Exactive Orbitrap tandem mass spectrometry was established and validated for the identification and analysis of the chemical components of C. reticulata semen for the first time. The evaluation of different retention times and fragmentation characteristics, as well as comparative analysis with the literature, resulted in the identification of 35 chemical constituents, including 21 flavonoids and 14 other compounds. The 21 flavonoids derived from C. reticulata semen were reported for the first time. Seven of the chemical components of C. reticulata semen were quantitatively analyzed using the developed method under the optimal conditions. The results showed that the content of limonin, hesperidin, nobiletin, synephrine, tangeretin, 3,5,6,7,8,3′,4′‐heptamethoxyflavone and 5‐hydroxide‐6,7,8,3′,4′‐pentamethoxyflavone in C. reticulata semen was 11.1666, 0.0404, 0.0092, 0.0255, 0.0087, 0.0010, and 0.0008 mg/g, respectively. This study demonstrated that the ultra high performance liquid chromatography Q Exactive Orbitrap mass spectrometry based method can be used to rapidly and reliably analyze the chemical constituents of C. reticulata semen. These results provide a scientific basis for further studies of C. reticulata semen.  相似文献   

19.
色谱-质谱联用技术在中药代谢组学研究中的应用   总被引：1，自引：0，他引：1  
代谢组学是研究生物体被扰动后其代谢产物种类、数量及变化规律的科学,研究理念与中医药理论的整体、动态观念非常一致,目前很多工作已将代谢组学应用于中药药效物质基础、作用机制、复方及配伍规律等研究中,有望推动中医药现代化进程。色谱-质谱联用技术是代谢组学的主要分析技术平台,该文综述了近3年来色谱-质谱联用技术在中药代谢组学研究中的应用,重点介绍不同分离技术的特点及最新进展,并讨论了其存在的问题。  相似文献   

20.
    
A rapid, selective, and sensitive ultra‐high performance liquid chromatography‐tandem mass spectrometry method was developed for simultaneous determination of ferulic acid, paeoniflorin, and albiflorin, the major active constituents of Danggui‐Shaoyao‐San, in rat plasma using geniposide as the internal standard. The plasma samples were processed by protein precipitation with acetonitrile, and then separated on a Shim‐Pack XR‐ODS C18 column (75 mm × 3.0 mm, 2.2 μm) using gradient elution program with a mobile phase consisting of 0.1% aqueous formic acid and acetonitrile at a flow rate of 0.4 mL/min. The detection was achieved on a 3200 QTRAP mass spectrometer equipped with electrospray ionization source in negative ionization mode. Quantification was performed using multiple reaction monitoring mode by monitoring the fragmentation of m/z 192.9→134.0 for ferulic acid, m/z 525.0→120.9 for paeoniflorin, m/z 525.2→121.0 for albiflorin, and m/z 433.1→225.1 for the internal standard, respectively. The calibration curve was linear in the range of 5–2500 ng/mL for all the three analytes (r ≥ 0.9972) with the lower limit of quantitation of 5 ng/mL. The intraday and interday precisions were below 12.1% for all the analytes in terms of relative standard deviation, and the accuracy was within ±11.5% in terms of relative error. The extraction recovery, matrix effect and stability were satisfactory in rat plasma. The validated method was successfully applied to a pharmacokinetic study of ferulic acid, paeoniflorin, and albiflorin after oral administration of Danggui‐Shaoyao‐San to rats.  相似文献   

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