scholarly journals High-Resolution Mass Spectrometry Identification of Novel Surfactant-Derived Sulfur-Containing Disinfection Byproducts from Gas Extraction Wastewater

2020 ◽  
Vol 54 (15) ◽  
pp. 9374-9386 ◽  
Author(s):  
Hannah K. Liberatore ◽  
Danielle C. Westerman ◽  
Joshua M. Allen ◽  
Michael J. Plewa ◽  
Elizabeth D. Wagner ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
High Resolution ◽  
High Resolution Mass Spectrometry ◽  
Disinfection Byproducts ◽  
Gas Extraction ◽  
High Resolution Mass ◽  
Mass Spectrometry Identification ◽  
Sulfur Containing ◽  
Resolution Mass

Compositional analysis of manuka honeys by high-resolution mass spectrometry: Identification of a manuka-enriched archetypal molecule

2012 ◽  
Vol 132 (2) ◽  
pp. 948-953 ◽  
Author(s):  
Liam Fearnley ◽  
David R. Greenwood ◽  
Michael Schmitz ◽  
Jonathan M. Stephens ◽  
Ralf C. Schlothauer ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
High Resolution ◽  
High Resolution Mass Spectrometry ◽  
Compositional Analysis ◽  
High Resolution Mass ◽  
Mass Spectrometry Identification ◽  
Resolution Mass

scholarly journals High-Resolution Mass Spectrometry Identification of Secondary Metabolites in Four Red Grape Varieties Potentially Useful as Traceability Markers of Wines

Beverages ◽  
2018 ◽  
Vol 4 (4) ◽  
pp. 74 ◽  
Author(s):  
Christine Mayr ◽  
Mirko De Rosso ◽  
Antonio Dalla Vedova ◽  
Riccardo Flamini
Keyword(s):  
Mass Spectrometry ◽  
High Resolution ◽  
Secondary Metabolites ◽  
High Resolution Mass Spectrometry ◽  
High Resolution Mass ◽  
Mass Spectrometry Identification ◽  
Red Grape ◽  
Grape Varieties ◽  
Acyl Derivatives ◽  
Resolution Mass

Liquid chromatography coupled to high-resolution mass spectrometry (LC-Q/TOF) is a powerful tool to perform chemotaxonomic studies through identification of grape secondary metabolites. In the present work, the metabolomes of four autochthonous Italian red grape varieties including the chemical classes of anthocyanins, flavonols/flavanols/flavanones, and terpenol glycosides, were studied. By using this information, the metabolites that can potentially be used as chemical markers for the traceability of the corresponding wines were proposed. In Raboso wines, relatively high abundance of both anthocyanic and non-anthocyanic acyl derivatives, is expected. Potentially, Primitivo wines are characterized by high tri-substituted flavonoids, while Corvina wines are characterized by higher di-substituted compounds and lower acyl derivatives. Negro Amaro wine’s volatile fraction is characterized by free monoterpenes, such as α-terpineol, linalool, geraniol, and Ho-diendiol I. A similar approach can be applied for the traceability of other high-quality wines.

Exploring the Active Compounds of Traditional Mongolian Medicine Agsirga in Intervention of Novel Coronavirus (2019-nCoV) Based on HPLC-Q-Exactive-MS/MS and Molecular Docking Method

2020 ◽  
Author(s):  
Jie Cheng ◽  
Yuchen Tang ◽  
Baoquan Bao ◽  
Ping Zhang
Keyword(s):  
Mass Spectrometry ◽  
Molecular Docking ◽  
High Resolution ◽  
Mass Spectra ◽  
High Resolution Mass Spectrometry ◽  
Structural Formula ◽  
Active Compounds ◽  
High Resolution Mass ◽  
Q Exactive ◽  
Resolution Mass

<p><a></a><a></a><a></a><a><b>Objective</b></a>: To screen all compounds of Agsirga based on the HPLC-Q-Exactive high-resolution mass spectrometry and find potential inhibitors that can respond to 2019-nCoV from active compounds of Agsirga by molecular docking technology.</p> <p><b>Methods</b>: HPLC-Q-Exactive high-resolution mass spectrometry was adopted to identify the complex components of Mongolian medicine Agsirga, and separated by the high-resolution mass spectrometry Q-Exactive detector. Then the Orbitrap detector was used in tandem high-resolution mass spectrometry, and the related molecular and structural formula were found by using the chemsipider database and related literature, combined with precise molecular formulas (errors ≤ 5 × 10<sup>−6</sup>) , retention time, primary mass spectra, and secondary mass spectra information, The fragmentation regularities of mass spectra of these compounds were deduced. Taking ACE2 as the receptor and deduced compounds as the ligand, all of them were pretreated by discover studio, autodock and Chem3D. The molecular docking between the active ingredients and the target protein was studied by using AutoDock molecular docking software. The interaction between ligand and receptor is applied to provide a choice for screening anti-2019-nCoV drugs.</p> <p><b>Result</b>: Based on the fragmentation patterns of the reference compounds and consulting literature, a total of 96 major alkaloids and stilbenes were screened and identified in Agsirga by the HPLC-Q-Exactive-MS/MS method. Combining with molecular docking, a conclusion was got that there are potential active substances in Mongolian medicine Agsirga which can block the binding of ACE2 and 2019-nCoV at the molecular level.</p>

Sign in / Sign up

Export Citation Format

Share Document