Rapid Identification Of Chemical Constituents Research Articles

Rapid identification of chemical constituents and dynamic metabolic profile of Shenqi-Tiaoshen formula in rat plasma based on UPLC-Q-TOF/MSE

Shenqi-Tiaoshen formula (SQTSF) is a traditional Chinese medicine (TCM) prescription that has been employed in the treatment of chronic obstructive pulmonary disease (COPD). Clinical practice has demonstrated that SQTSF is an effective prescription for stable COPD. However, owing to the complexity of TCM prescription, there is a lack of in-depth understanding of the chemical components of SQTSF and its in vivo metabolism studies. In this study, a comprehensive analytical strategy based on ultra-performance liquid chromatography coupled with quadrupole-time-of-flight mass spectrometry (UPLC-Q-TOF/MS) was established to identify the chemical components, the absorbed components, and the metabolites of SQTSF given by gavage in rats, and analyze their dynamic changes. As a result, 86 chemical components of SQTSF were characterized, which were mainly categorized into flavonoids, saponins, organic acids, terpenoids, etc. Among them, 13 compounds were confirmed unambiguously by reference standards. Furthermore, 20 prototype components and 46 metabolites were detected in rat plasma at different time points. It was found that one prototype component and thirteen metabolites could be detected during the entire 24 h, indicating that these compounds were slowly eliminated and thus accumulated in vivo over a prolonged duration. Interestingly, the phenomenon that three prototype components and fourteen metabolites reappeared after a period of disappearance from the plasma was found. It was also observed that different prototype components may generate the same metabolite. The metabolic processes of SQTSF in rats mainly included oxidation, reduction, hydration, demethylation, deglycosylation, methylation, acetylation, glucuronidation, glutathionylation, and associated combination reactions. Overall, the present study identified the chemical components of SQTSF and their dynamic metabolic profile in rat plasma, which provided a systematic and applicable strategy for screening and characterization of the prototype components and metabolites of TCM compound preparations.

Rapid identification of chemical constituents of Chaihu‐jia‐Longgu‐Muli decoction based on ultra‐performance liquid chromatography‐quadrupole time‐of‐flight mass spectrometry coupled with the UNIFI platform

AbstractChaihu‐jia Longgu‐Muli decoction (CLMD) is a traditional Chinese medicine formula, and it has been used for more than a thousand years to treat mental and nervous system diseases. However, the active constitutions of the CLMD are unclear. Accordingly, an integrated analysis based on the ultra‐performance liquid chromatography‐quadrupole time‐of‐flight mass spectrometry method combined with the UNIFI platform was used to clarify the chemical composition of the CLMD. As a result, 102 compounds including 38 saponins, 32 flavonoids, 12 polyphenols, nine anthraquinones, and 11 others were identified or tentatively presumed. Among them, 19 compounds were confirmed unambiguously with standards. Moreover, the characteristic fragmentations and fragmentation patterns of different compounds in CLMD were summarized, and each compound was classified as an individual herb. It was demonstrated that this method is rapid and accurate and could provide a strategy for the qualitative analysis of the chemical constituents of CLMD, and these results will provide experimental evidence for the subsequent studies on the pharmacodynamic material basis and quality control of CLMD.

Rapid identification of chemical constituents in Hugan tablets by ultra-performance liquid chromatography-quadrupole-exactive orbitrap mass spectrometry.

Hugan tablet is a Chinese medicine preparation. It is composed of Bupleuri Radix, Artemisiae Scopariae Herba, Isatidis Radix, Schisandrae Chinensis Fructus, Suis Fellis Pulvis, and Vigna radiata L. It has the effects of dispersing stagnated liver qi, strengthening the spleen and eliminating food to be used for the treatment of chronic hepatitis and early cirrhosis. However, the chemical composition of Hugan tablet is complex and not fully understood, which hampers the research in pharmacology. In this study, a reliable method for the rapid analysis and identification of the chemical components in Hugan tablet by their characteristic fragments and neutral losses using ultra-performance liquid chromatography-quadrupole-exactive orbitrap mass spectrometry was developed. A total of 144 chemical components were tentatively identified, including 57 organic acids, 19 flavonoids, 23 alkaloids, 18 lignans, 7 saponins, and 20 others. These components may be the active ingredients of Hugan tablet. The established method can systematically and rapidly analyze the chemical components in Hugan tablet, which provides a basis for the pharmacodynamic substance study and is meaningful for the quality control of Hugan tablet.

Rapid identification of chemical constituents in Yinqiao powder using ultra-high-performance liquid chromatography coupled to quadrupole-time-of-flight tandem mass spectrometry using data filtering strategy.

Yinqiao powder is a classic and effective prescription for the treatment of many kinds of pneumonia in China. To date, its chemical constituents have not been determined. A comprehensive identification of its chemical constituents provided a structural basis to discover the potential anti-pneumonia ingredients in Yinqiao powder. This paper developed an ultra-high-performance liquid chromatography (UHPLC) coupled to quadrupole time-of-flight tandem mass spectrometry (UHPLC-QTOF-MS/MS) analysis with diagnostic product ions and neutral loss filtering strategy and applied it for the comprehensive chemical profiling of Yinqiao powder, which simplified the structural elucidation of chemical constituents in Yinqiao powder. A total of 124 compounds, comprising 8 C6-C2 glucoside conjugates, 28 iridoid glycosides, 14 lignans, 21 phenylethanol glycosides, 20 triterpenoid saponins, 9 chlorogenic acids, and 24 flavonoids, were rapidly identified in Yinqiao powder, and 32 of these were characterized by comparing their MS/MS data and retention time with reference standards. The results indicated that UHPLC-QTOF-MS/MS method coupled with data filtering strategy was feasible and rational to identify the complex chemical constituents of Yinqiao powder, which would be conducive to discover the active ingredients of Yinqiao powder for the treatment of pneumonia and establish its quality standard.

WITHDRAWN: Rapid identification of chemical constituents in Physalis alkengi L. var. franchetii by UHPLC-ESI-Q-Obritrap MS/MS

Abstract Physalis alkengi L. var. franchetii (PA) is a type of edible and medicinal plant in Solanaceae. Its chemical components mainly include steroids, flavonoids, alkaloids, amino acids, and phenolic acids. Comprehensive component identification is essential for elucidation of its pharmacological mechanism and quality control. However, its complex chemical composition has caused certain difficulties in the analysis of this traditional Chinese medicine (TCM). Therefore, there is an urgent need to establish a method for rapid classification and identification of chemical components in PA. In this study, the samples were analyzed by ultrahigh-performance liquid chromatography with quadrupole orbitrap mass spectrometry (UHPLC-Q-Orbitrap-MS). The UHPLC system used a C18 column to separate the total extract of PA. The mobile phase consisted of 0.1% formic acid in water and acetonitrile, and the PA extract was analyzed by gradient elution at a flow rate of 0.3 mL/min. In both the positive and negative ion modes, the fragment information was obtained and compared with those of the characteristic fragmentations and neutral losses described in the literature. Mass Frontier™ simulates its fragmentation to quickly identify the target compounds. The mzVault, mzCloud, and ChemSpider databases were utilized to fully analyze the chemical composition in PA. Finally, we successfully screened out 112 chemical components, including 49 steroids, 9 alkaloids, 4 carboxylic acids and derivatives, 8 amino acids, 7 flavonoids, 4 phenols and phenolic acids, 16 phenylpropanoids, 6 terpenoids, 2 piperazines, 1 antibiotic, and 5 others. This study comprehensively analyzed the chemical composition of PA and provides scientific basis and data support for further pharmacodynamic substance studies of PA.

The rapid identification of chemical constituents in Fufang Xiling Jiedu capsule, a modern Chinese medicine, by ultra-performance liquid chromatography coupled with quadrupole-time-of-flight tandem mass spectrometry and data mining strategy.

Fufang Xiling Jiedu capsule is an effective Chinese medicine widely used for the treatment of cold and influenza. However, its chemical constituents had not been determined, which entailed a huge obstacle to further pharmacological studies, clinical-safe medication administration, and quality evaluation. To identify the chemical constituents in Fufang Xiling Jiedu capsule, an efficient and systematic approach using ultra-high-performance liquid chromatography coupled with a quadrupole time-of-flight mass spectrometry in conjunction with a data mining strategy was adopted in this study. As a result, 145 compounds were qualitatively identified, including 26 phenolic acids, 46 flavonoids, 39 triterpenes, and 34 other compounds, among which 6 were potentially new and 144 were being reported from Fufang Xiling Jiedu capsule for the first time. This research not only provides useful information for quality control of Fufang Xiling Jiedu capsule and its involved single herbs but also serve as basis data for further study of Fufang Xiling Jiedu capsule in vivo. Moreover, it provides a reference for the characterization of the chemical constituents of other Chinese medicine preparations.

Rapid Identification of Chemical Constituents in Hericium erinaceus Based on LC-MS/MS Metabolomics

Hericium erinaceus is a precious edible and medicinal fungus with high nutritional value. It has many functions, such as enhancing immunity, antitumor antioxidation, antihyperglycemic, antihyperlipidemic, and protecting gastric mucosa. However, there are few researches about the H. erinaceus compounds. In this paper, ultraperformance liquid chromatography tandem high-resolution mass spectrometry (UPLC-Q-exactive-MS/MS) was used to isolate and identify the compounds in H. erinaceus. 102 compounds were identified in H. erinaceus by comparing with standard databases such as MZVault, MZCloud, and BGI Library (self-built standard Library by BGI Co., Ltd), including flavonoids, terpenoids, phenolic acids, phenylpropanoids, steroids, organic acids, and amino acids.

Rapid Characterization of Constituents in Tribulus terrestris from Different Habitats by UHPLC/Q-TOF MS.

A strategy for rapid identification of the chemical constituents from crude extracts of Tribulus terrestris was proposed using an informatics platform for the UHPLC/Q-TOF MSE data analyses. This strategy mainly utilizes neutral losses, characteristic fragments, and in-house library to rapidly identify the structure of the compounds. With this strategy, rapid characterization of the chemical components of T. terrestris from Beijing, China was successfully achieved. A total of 82 steroidal saponins and nine flavonoids were identified or tentatively identified from T. terrestris. Among them, 15 new components were deduced based on retention times and characteristic MS fragmentation patterns. Furthermore, the chemical components of T. terrestris, including the other two samples from Xinjiang Uygur Autonomous region, China, and Rome, Italy, were also identified with this strategy. Altogether, 141 chemical components were identified from these three samples, of which 39 components were identified or tentatively identified as new compounds, including 35 groups of isomers. It demonstrated that this strategy provided an efficient protocol for the rapid identification of chemical constituents in complex samples such as traditional Chinese medicines (TCMs) by UHPLC/Q-TOF MSE with informatics platform. Graphical Abstract ᅟ.

A rapid and sensitive UHPLC-FT-ICR MS/MS method for identification of chemical constituents in Rhodiola crenulata extract, rat plasma and rat brain after oral administration

A rapid and sensitive UHPLC-FT-ICR MS/MS method was developed for the first time to analyze the extract of Rhodiola crenulata and the constituents absorbed into rat blood and brain after oral administration. Under the optimized conditions, a total of 64 chemical constituents were identified or tentatively characterized in vitro in 30min, and also 24 and 9 chemical constituents were detected in rat plasma and brain respectively, by comparing the retention time, accurate mass and/or MS/MS data of blank and dosed sample. The results indicated that the developed UHPLC-FT-ICR MS/MS method was suitable for detection and identifying the chemical constituents in Rhodiola crenulata extract, rat plasma and rat brain, and it could be used as a powerful and reliable analytical strategy for rapid identification of chemical constituents in vitro and in vivo for other traditional Chinese herbal medicines (TCMs). Furthermore, the detected chemical constituents in rat brain could be speculated to be the pharmacodynamic substances of Rhodiola crenulata for Alzheimer's disease (AD) and it could also provide useful chemical information for further mass spectrometry imaging and bioactive substances research on Rhodiola crenulata.

Characterization and rapid identification of chemical constituents of NaoXinTong capsules by UHPLC-linear ion trap/Orbitrap mass spectrometry

The BuChang NaoXinTong (BNC) capsule is a well-known, traditional, prescribed Chinese medication for the treatment of cardiovascular and cerebrovascular diseases. Nevertheless, the chemical profile of BNC has not been established. In the present study, ultra-high-pressure liquid chromatography coupled with linear ion trap-Orbitrap tandem mass spectrometry (UHPLC-LTQ-Orbitrap) has been developed for rapid and high-throughput screening of the preliminary chemical profile of BNC in both positive and negative ion modes. Twenty-five compounds were identified as the standard available compounds by comparing the retention time and high-resolution accurate mass. For the standard unavailable compounds, the structures were presumed based on high-accuracy protonated precursors and multi-stage mass spectrometry (MSn) using the proposed strategy. In particular, flavones, isoflavones, and tanshinones had the same skeleton. Therefore, the standards were utilized to characterize the fragment pathways and diagnostic fragment ions that could be applied for structural elucidation of their derivatives. Meanwhile, all the constituent groups of the compounds were detected in the individual herbs comprising BNC. Finally, a total of 178 components were identified or tentatively characterized in BNC, including 21 flavones and 6 flavone glycosides, 18 phenanthraquinones, and 22 terpenoids. The identification and structure elucidation of these chemicals provide essential data for further phytochemical studies, quality control, and pharmacological studies of BNC.

UPLC-Q-TOF-MS/MS fingerprinting for rapid identification of the chemical constituents of Ermiao Wan

In this work, a novel and efficient determination method for the rapid identification of multi-class chemical constituents of Ermiao Wan has been developed.

Rapid identification of chemical constituents in Salvia chinensis by HPLC-TOF-MS

It's established a high-performance liquid chromatography-time of flight mass spectrometry(HPLC-TOF-MS) method to analyze chemical constituents in Salvia chinensis. The separation was performed on a SHISEIDO MG C18 reverse phase column (3.0 mm x 100 mm, 3 microm). The mobile phase consisted of acetonitrile (A) and water (containing 0.1% formic acid, B) was used as gradient elute. The gradient of a phase, 10%-90% (0-33 min), 90% (33-40 min). The flow rate was 0.6 mL x min(-1). Post-column split ratio was 2:1. Temperature of column was 25 degrees C. Time-of-flight mass spectrometer (TOF-MS) and electrospray ion source (ESI) was applied for qualitative analysis under positive ion mode, and mass scan range was m/z 100-1 000. As a result,28 of the major chemical constituents of S. chinensis were identified by HPLC-TOF-MS. In this study, a rapid and efficient method for studying the chemical constituents in S. chinensis by HPLC-TOF-MS was established, which paves a way for the quality control and further studies of the herb in vivo.

Structure characterization and identification of steroidal saponins from the rhizomes of Anemarrhena asphodeloides by ultra performance liquid chromatography and hybrid quadrupole time-of-flight mass spectrometry

In this work, ultra performance liquid chromatography (UPLC) coupled with a hybrid quadrupole time-of-flight mass spectrometry (Q-TOF MSE) was used to separate and identify steroidal saponins from the crude extracts of Anemarrhena asphodeloides. The fragmentation patterns of seven known steroidal saponins, which could be classified into six types, were investigated by UPLC/Qtof MSE technique in both negative and positive ion modes. By using this strategy, both intact precursor and fragment ion information were obtained from a single injection. Based on the exact mass, fragment ions, and retention times of peaks, and comparison with reference standards and known compounds in the literature, sixty-seven steroidal saponins were identified or tentatively identified from A. asphodeloides. This included sixteen groups of isomers. Fourteen of these saponins were identified as new compounds. This study provides a good example for the rapid identification of chemical constituents in complex samples such as TCM by UPLC/Qtof MSE, in the mean time, avoiding the time-consuming and tedious purification of compounds from the crude extracts.

Rapid Identification of Chemical Constituents in Traditional Chinese Medicine Fufang Preparation Xianling Gubao Capsule by LC-linear Ion Trap/Orbitrap Mass Spectrometry

The traditional Chinese medicine fufang preparation "Xian-Ling-Gu-Bao" capsule (XLGB), which is composed of six herbal medicines, is popularly used for the treatment of osteoporosis. A reliable and effective method using LC-linear ion trap (LTQ)/Orbitrap mass spectrometry for rapid screening and identification of chemical constituents in "Xian-Ling-Gu-Bao" capsule is described in this paper. Based on the UV spectrum, mass spectrum, and the chemical components isolated from the original plants of XLGB, 118 compounds were identified or tentatively characterized, including 58 flavonoid glycosides, six prenylated flavonones, five prenylated isoflavones, six prenylated chalcones, four xanthone C-glycosides, 13 saponins, eight phenolic acids, five coumarins, three lignans, three iridoids, five phenethyl alcohol glycosides, one tanshinone and one alkaloid. This work might be helpful for the quality control and further pharmacokinetic studies of XLGB, and provided a good example for the rapid identification of chemical constituents in traditional Chinese medicine fufang preparation. Moreover, the identification strategy for the linkages of sugar residues in flavonol O-glycosides was summarized in the study. The diagnostic fragment ions at m/z 185 [C12H9O2] and 157 [C11H9O], which distinguish C-6 and C-8 prenylated flavonoids, were reported for the first time.