A new software-assisted analytical workflow based on high-resolution mass spectrometry for the systematic study of phenolic compounds in complex matrices

Talanta ◽  
2020 ◽  
Vol 209 ◽  
pp. 120573 ◽  
Author(s):  
Andrea Cerrato ◽  
Giuseppe Cannazza ◽  
Anna Laura Capriotti ◽  
Cinzia Citti ◽  
Giorgia La Barbera ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Phenolic Compounds ◽  
High Resolution ◽  
Systematic Study ◽  
High Resolution Mass Spectrometry ◽  
Complex Matrices ◽  
High Resolution Mass ◽  
Resolution Mass

scholarly journals New Phenolic Compounds in Posidonia oceanica Seagrass: A Comprehensive Array Using High Resolution Mass Spectrometry

Plants ◽  
2021 ◽  
Vol 10 (5) ◽  
pp. 864
Author(s):  
Marina Astudillo-Pascual ◽  
Irene Domínguez ◽  
Pedro A. Aguilera ◽  
Antonia Garrido Frenich
Keyword(s):  
Mass Spectrometry ◽  
Phenolic Compounds ◽  
High Resolution ◽  
Detection Method ◽  
High Resolution Mass Spectrometry ◽  
Posidonia Oceanica ◽  
High Resolution Mass ◽  
First Time ◽  
Different Tissues ◽  
Resolution Mass

The studies on the Posidonia oceanica Delile (P. oceanica) phenolic composition have been focused on the foliar tissues and have often neglected the phenolic compounds in rhizomes or roots alike. With the current improvements in high resolution mass spectrometry (HRMS) analyzers, such as the Orbitrap MS, there is a new opportunity to more deeply study P. oceanica. One of the benefits is the possibility of conducting an exhaustive phenolic monitoring, which is crucial in the search for new stressor-specific biomarkers of coastal deterioration. For this purpose, the different tissues (leaf, rhizome, and root) of P. oceanica seagrass from several marine sampling areas were analyzed through target, suspected, and non-target screenings. This paper brings a fast and tissues-specific extraction, as well as a detection method of phenolic compounds applying for the first time the potential of HRMS (Exactive Orbitrap) in P. oceanica samples. As a result, 42 phenolic compounds were satisfactorily detected, of which, to our knowledge, 24 were not previously reported in P. oceanica, such as naringenin, naringenin chalcone and pinocembrin, among others. Information here reported could be used for the evaluation of new stressor-specific biomarkers of coastal deterioration in the Mediterranean waters. Furthermore, the followed extraction and analytical method could be considered as a reference protocol in other studies on marine seagrasses due to the exhaustive search and satisfactory results.

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>

Determination of quaternary ammonium compounds in food products by the method of ultra-performance liquid chromatography/high resolution mass-spectrometry

2020 ◽  
Vol 86 (8) ◽  
pp. 23-31
Author(s):  
V. G. Amelin ◽  
D. S. Bolshakov
Keyword(s):  
Mass Spectrometry ◽  
High Resolution ◽  
Quaternary Ammonium ◽  
High Resolution Mass Spectrometry ◽  
Food Products ◽  
Quaternary Ammonium Compounds ◽  
High Resolution Mass ◽  
Ammonium Compounds ◽  
Resolution Mass

The goal of the study is developing a methodology for determination of the residual amounts of quaternary ammonium compounds (QAC) in food products by UHPLC/high-resolution mass spectrometry after water-acetonitrile extraction of the determined components from the analyzed samples. The identification and determination of QAC was carried out on an «UltiMate 3000» ultra-high-performance liquid chromatograph (Thermo Scientific, USA) equipped with a «maXis 4G» high-resolution quadrupole-time-of-flight mass spectrometric detector and an ion spray «ionBooster» source (Bruker Daltonics, Germany). Samples of milk, cheese (upper cortical layer), dumplings, pork, chicken skin and ground beef were used as working samples. Optimal conditions are specified for chromatographic separation of the mixture of five QAC, two of them being a mixture of homologues with a linear structure (including isomeric forms). The identification of QAC is carried out by the retention time, exact mass of the ions, and coincidence of the mSigma isotopic distribution. The limits for QAC detection are 0.1 – 0.5 ng/ml, the determination limits are 1 ng/ml for aqueous standard solutions. The determinable content of QAC in food products ranges within 1 – 100 ng/g. The results of analysis revealed the residual amount of QAC present in all samples, which confirms data of numerous sources of information about active use of QAC-based disinfectants in the meat and dairy industry. The correctness of the obtained results is verified by introduction of the additives in food products at a level of 10 ng/g for each QAC. The relative standard deviation of the analysis results does not exceed 0.18. The duration of the analysis is 30 – 40 min.

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