Applications of artificial intelligence for chemical inference. VIII. Approach to the computer interpretation of the high resolution mass spectra of complex molecules. Structure elucidation of estrogenic steroids

1972 ◽  
Vol 94 (17) ◽  
pp. 5962-5971 ◽  
Author(s):  
D. H. Smith ◽  
B. G. Buchanan ◽  
R. S. Engelmore ◽  
A. M. Duffield ◽  
A. Yeo ◽  
...  
Keyword(s):  
Artificial Intelligence ◽  
High Resolution ◽  
Structure Elucidation ◽  
Mass Spectra ◽  
Complex Molecules ◽  
Computer Interpretation ◽  
High Resolution Mass ◽  
Resolution Mass

Computer Interpretation of High Resolution Mass Spectra*

Nature ◽  
1966 ◽  
Vol 212 (5064) ◽  
pp. 784-787 ◽  
Author(s):  
M. BARBER ◽  
P. POWERS ◽  
M. J. WALLINGTON ◽  
W. A. WOLSTENHOLME
Keyword(s):  
High Resolution ◽  
Mass Spectra ◽  
Computer Interpretation ◽  
High Resolution Mass ◽  
Resolution Mass

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>

Mass-spectrometric studies. I. Benzo[b]thiophen, some alkyl and aryl derivatives, and the 1,1-dioxide and 2,3-dihydro-1,1-dioxide

1967 ◽  
Vol 20 (1) ◽  
pp. 103 ◽  
Author(s):  
QN Porter
Keyword(s):  
High Resolution ◽  
Mass Spectra ◽  
Mass Spectrometric ◽  
High Resolution Mass ◽  
Resolution Mass

The high-resolution mass spectra of benzo[b]thiophen, some alkyl and aryl derivatives, and the sulphone and 2,3-dihydrosulphone have been obtained; compositions of all significant ions in the spectra have been determined. Fragmentations of the unoxidized compounds are dominated by losses of C2H2 and CS units, while the sulphones undergo initial isomerization to cyclic sulphinates followed by expulsion of SO and fragments containing a C-O bond. Structures have been suggested for most of the ions observed.

scholarly journals A Phenethyl bromo ester from Citharexylum fruticosum

2010 ◽  
Vol 5 (3) ◽  
pp. 1934578X1000500
Author(s):  
Seru Ganapaty ◽  
Desaraju Venkata Rao ◽  
Steve Thomas Pannakal
Keyword(s):  
High Resolution ◽  
Structure Elucidation ◽  
Stem Bark ◽  
Mass Spectrometric ◽  
Mass Spectrometric Data ◽  
Spectrometric Data ◽  
High Resolution Mass ◽  
Resolution Mass

A new compound, (2 S)- p-hydroxyphenethyl 2-bromo-2-methyldodeconate (1) and 7,3′-dimethoxy-5,4′-dihydroxy flavone, together with lupeol and stigmasterol were isolated from the stem bark of Citharexylum fruticosum (Verbenaceae). The structures of the compounds were established on the basis of the interpretation of NMR (1H, 13C, COSY and HMBC) spectra, as well as low and high-resolution mass spectrometric data. In this paper, we report on the structure elucidation of 1.

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