Electron impact studies of 4a-Methyl-4,4a-dihydrophenanthren-2(3H)-one and related phenanthrones

1976 ◽  
Vol 29 (12) ◽  
pp. 2731
Author(s):  
E Njau
Keyword(s):  
High Resolution ◽  
Electron Impact ◽  
Mass Spectra ◽  
Fragmentation Pattern ◽  
Mass Measurements ◽  
Impact Studies ◽  
High Resolution Mass ◽  
Fragmentation Processes ◽  
Resolution Mass

The mass spectra of 4a-methyl-4,4a-dihydrophenanthren-2(3H)-one and closely related phenanthrenones have been studied. The suggested fragmentation processes, substantiated by high-resolution mass measurements and appropriate metastable peaks, are shown to be characteristic of compounds with the same hydro-oxo-phenanthrene chromophore. 2-Cinnamylidene-6-methyl-cyclohexanone possessing a similar chromophore is also shown to exhibit a comparable fragmentation pattern.

Electron impact studies. I. High resolution mass spectra of some unsaturated cyclic ketones

1966 ◽  
Vol 19 (9) ◽  
pp. 1619 ◽  
Author(s):  
JH Bowie
Keyword(s):  
High Resolution ◽  
Electron Impact ◽  
Mass Spectra ◽  
Cyclic Ketones ◽  
Mass Measurements ◽  
Exact Mass ◽  
Characteristic Fragmentation ◽  
Fragmentation Processes ◽  
Resolution Mass

The mass spectra of some 2-cyclohexen-1-ones, tetralones, and indanones have been investigated. The characteristic fragmentation processes, substantiated by appropriate metastable peaks, exact mass measurements, and in some cases by deuterium labelling studies, greatly facilitate the determination of both the type of system and the position of substituents on that system.

Electron impact studies. II. Mass spectra of quercetagetin derivatives

1966 ◽  
Vol 19 (9) ◽  
pp. 1627 ◽  
Author(s):  
JH Bowie ◽  
DW Cameron
Keyword(s):  
Electron Impact ◽  
Mass Spectra ◽  
Mass Measurements ◽  
Exact Mass ◽  
Deuterium Labelling ◽  
Impact Studies ◽  
Metastable Ions ◽  
Fragmentation Processes

The mass spectra of 11 quercetagetin derivatives are reported and discussed. The spectra are generally simple and amenable to analysis. 4 number of fragmentation processes have been substantiated by exact mass measurements, appropriate metastable ions, and deuterium labelling.

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>

Electron impact studies. VI. Mass spectra of esters and thioesters. Skeletal rearrangement on electron impact

1967 ◽  
Vol 20 (4) ◽  
pp. 689 ◽  
Author(s):  
JH Bowie ◽  
RG Cooks ◽  
P Jakobsen ◽  
S Lawesson ◽  
G Schroll
Keyword(s):  
Carbon Dioxide ◽  
Carbon Monoxide ◽  
High Resolution ◽  
Electron Impact ◽  
Mass Spectra ◽  
Skeletal Rearrangement ◽  
Unsaturated Esters ◽  
Impact Studies ◽  
Unsaturated Alcohols ◽  
Metastable Ions

The mass spectra of representative series of simple alkyl acetoacetates, alkyl acetothioacetates, and some unsaturated esters derived from unsaturated alcohols or phenols are reported and discussed. The fragmentation schemes have been established by high resolution measurements, appropriate metastable ions, and by deuterium and 18O labelling. Many of the spectra show significant skeletal rearrangement fragments arising from either loss of carbon monoxide or carbon dioxide.

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.

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