A targeted strategy to analyze untargeted mass spectral data: Rapid chemical profiling of Scutellaria baicalensis using ultra-high performance liquid chromatography coupled with hybrid quadrupole orbitrap mass spectrometry and key ion filtering

Qiao, Xue; Li, Ru; Song, Wei; Miao, Wen Juan; Liu, Jia; Chen, Hubiao; Guo, Di; Ye, Min

doi:10.1016/j.chroma.2016.02.079

Cited by 151 publications

(106 citation statements)

References 32 publications

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“…Mangiferin-type flavonoids shared the same aglycone structure, the aglycone and sugar of which formed C-glycosides, and C-glycosides tended to lose CH 2 O units during MS, and 2/3 and 3/4 CH 2 O units could be eliminated from sugar molecules through 0,3 X/ 0,2 X cleavage [5, 25]; therefore, under the negative ion mode, the C-glycosides easily lost the neutral fragments at m/z 90 (C 3 H 6 O 3 ) and 120 (C 4 H 8 O 4 ), enabling the rapid and efficient identification of mangiferin-type flavonoids based on the two characteristic neutral loss ions. The structures of chalcone-type flavonoids possessed the same B ring and C ring cracking, with fragment ions at m/z 119 [C 8 H 7 O] − or 146 [C 9 H 6 O 2 ] − produced by A and B ring cleavage during MS (negative ion mode).…”

Section: Resultsmentioning

confidence: 99%

“…Flavanones formed two main complementary fragments at m/z 119 [C 8 H 7 O] − and 165 [C 8 H 5 O 4 ] − by C ring for RDA cleavage. Anthocyanin aglycones possess the same aglycone structure and could be rapidly identified according to their aglycone fragment of m/z 367 [C 21 H 19 O 6 ] − and neutral loss molecules of m/z 162 (C 6 H 10 O 5 ) and 132 (C 5 H 8 O 4 ) [5, 25, 29, 31, 32]. …”

Section: Resultsmentioning

confidence: 99%

“…Compound 1 was rapidly and efficiently revealed as mangiferin-type flavonoids. Therefore, compound 1 was determined to be neomangiferin [5, 25]. The specific fragmentation process of neomangiferin is shown in Figure 4.…”

Section: Resultsmentioning

confidence: 99%

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Rapid Screening of Chemical Constituents in Rhizoma Anemarrhenae by UPLC‐Q‐TOF/MS Combined with Data Postprocessing Techniques

Shan

Yuan

et al. 2017

Evidence-Based Complementary and Alternative Medicine

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Rhizoma Anemarrhenae, a famous traditional Chinese medicine (TCM), is the dried rhizome of Anemarrhena asphodeloides Bge. (Anemarrhena Bunge of Liliaceae). The medicine presents anti-inflammatory, antipyretic, sedative, and diuretic effects. The chemical constituents of Rhizoma Anemarrhenae are complex and diverse, mainly including steroidal saponins, flavonoids, phenylpropanoids, benzophenones, and alkaloids. In this study, UPLC-Q-TOF/MS was used in combination with data postprocessing techniques, including characteristic fragments filter and neutral loss filter, to rapidly classify and identify the five types of substances in Rhizoma Anemarrhenae. On the basis of numerous literature reviews and according to the corresponding characteristic fragments produced by different types of compounds in combination with neutral loss filtering, we summarized the fragmentation patterns of the main five types of compounds and successfully screened and identified 32 chemical constituents in Rhizoma Anemarrhenae. The components included 18 steroidal saponins, 6 flavonoids, 4 phenylpropanoids, 2 alkaloids, and 2 benzophenones. The method established in this study provided necessary data for the study on the pharmacological effects of Rhizoma Anemarrhenae and also provided the basis for the chemical analysis and quality control of TCMs to promote the development of a method for chemical research on TCMs.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

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Rapid Screening of Chemical Constituents in Rhizoma Anemarrhenae by UPLC‐Q‐TOF/MS Combined with Data Postprocessing Techniques

Shan

Yuan

et al. 2017

Evidence-Based Complementary and Alternative Medicine

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“…Advances in the development of up-to-date instrumental methods, especially in high-performance mass spectrometers (32), but also the introduction of label-free quantitative analyses of proteins and other biological molecules by use of new bioinformatic tools (33,34) substantially helped in overcoming these limitations (35). The importance of proper sample preparation and the introduction of laboratory robotics for high-throughput analyses have also found necessary recognition (1,9,18,20,(36)(37)(38)(39)(40).…”

Section: Foodomics and The Application Of 'Omic' Methods In Food Analmentioning

confidence: 99%

“…The detection of marker molecules is highly important for food safety, and there is no surprise that most references regarding the application of this method point to works that were performed by this instrument (18,(33)(34)(35)(36)55,57,138,141,173). A further interesting application of this method for control of food safety and authenticity is the determination of the triacylglycerol profi le of Iberian dry-cured ham (194).…”

Section: Hybrid Mass Spectrometers -Orbitrap and Other Instrumentsmentioning

confidence: 99%

Foodomics and Food Safety: Where We Are

Andjelković

Gajdošik

Gašo-Sokač

et al. 2017

Food Technol. Biotechnol.

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SummaryThe power of foodomics as a discipline that is now broadly used for quality assurance of food products and adulteration identifi cation, as well as for determining the safety of food, is presented. Concerning sample preparation and application, maintenance of highly sophisticated instruments for both high-performance and high-throughput techniques, and analysis and data interpretation, special att ention has to be paid to the development of skilled analysts. The obtained data shall be integrated under a strong bioinformatics environment. Modern mass spectrometry is an extremely powerful analytical tool since it can provide direct qualitative and quantitative information about a molecule of interest from only a minute amount of sample. Quality of this information is infl uenced by the sample preparation procedure, the type of mass spectrometer used and the analyst's skills. Technical advances are bringing new instruments of increased sensitivity, resolution and speed to the market. Other methods presented here give additional information and can be used as complementary tools to mass spectrometry or for validation of obtained results. Genomics and transcriptomics, as well as affi nity-based methods, still have a broad use in food analysis. Serious drawbacks of some of them, especially the affi nity-based methods, are the cross-reactivity between similar molecules and the infl uence of complex food matrices. However, these techniques can be used for pre-screening in order to reduce the large number of samples. Great progress has been made in the application of bioinformatics in foodomics. These developments enabled processing of large amounts of generated data for both identifi cation and quantifi cation, and for corresponding modeling.

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The flavonoid baicalin improves glucose metabolism by targeting the PH domain of AKT and activating AKT/GSK3β phosphorylation

et al. 2018

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Baicalin is one of the main flavonoids of the dried root of Scutellaria baicalensis Georgi and is reported to exert beneficial effects on the regulation of glucose/lipid metabolism. However, understanding its specific target and unique mechanism for improving glucose utilization is a challenge. In this paper, target fishing with a baicalin probe reveals that baicalin interacts with AKT. An immunofluorescence assay further demonstrates the colocalization of baicalin with AKT in the cytoplasm. A competitive test and virtual docking show that baicalin might bind to the pleckstrin homology domain of AKT. This specific binding hampers AKT membrane translocation, activates the phosphorylation of AKT on Ser473, induces the downstream glycogen synthase kinase 3β activation, and affects glycogen synthesis.

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A targeted strategy to analyze untargeted mass spectral data: Rapid chemical profiling of Scutellaria baicalensis using ultra-high performance liquid chromatography coupled with hybrid quadrupole orbitrap mass spectrometry and key ion filtering

Cited by 151 publications

References 32 publications

Rapid Screening of Chemical Constituents in Rhizoma Anemarrhenae by UPLC‐Q‐TOF/MS Combined with Data Postprocessing Techniques

Rapid Screening of Chemical Constituents in Rhizoma Anemarrhenae by UPLC‐Q‐TOF/MS Combined with Data Postprocessing Techniques

Foodomics and Food Safety: Where We Are

The flavonoid baicalin improves glucose metabolism by targeting the PH domain of AKT and activating AKT/GSK3β phosphorylation

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