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.

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>

scholarly journals The structure of novel C35 pentacyclic terpenes from Acetobacter xylinum

1973 ◽  
Vol 135 (1) ◽  
pp. 133-143 ◽  
Author(s):  
Hans J. Förster ◽  
Klaus Biemann ◽  
W. Geoffrey Haigh ◽  
Neil H. Tattrie ◽  
J. Ross Colvin
Keyword(s):  
High Resolution ◽  
High Resolution Mass Spectrometry ◽  
Carbon Chain ◽  
Acetobacter Xylinum ◽  
Mass Spectrometric ◽  
Hydroxyl Groups ◽  
Mass Spectral Data ◽  
Mass Spectral ◽  
High Resolution Mass ◽  
Resolution Mass

A novel C35 terpene and its monounsaturated analogue were isolated from cultures of Acetobacter xylinum, together with traces of their C36 homologues. These substances were found to be hopane derivatives substituted by a five-carbon chain bearing four vicinal hydroxyl groups. For the parent hydrocarbon the term bacteriohopane is proposed. The elucidation of the structures utilized high-resolution mass spectrometry of the terpenes, degradation to C32 hydrocarbons and detailed mass-spectrometric comparison of these with C32 hydrocarbons synthesized from known pentacyclic triterpenes. High-resolution mass-spectral data of the terpenes are presented. N.m.r. data are in agreement with the proposed structures, which are further supported by the isolation from the same organism of 22-hydroxyhopane and derivative hopene(s).

Strategy and Its Implications of Protein Bioanalysis Utilizing High-Resolution Mass Spectrometric Detection of Intact Protein

2011 ◽  
Vol 83 (23) ◽  
pp. 8937-8944 ◽  
Author(s):  
Qian Ruan ◽  
Qin C. Ji ◽  
Mark E. Arnold ◽  
W. Griffith Humphreys ◽  
Mingshe Zhu
Keyword(s):  
High Resolution ◽  
Mass Spectrometric ◽  
Mass Spectrometric Detection ◽  
Intact Protein ◽  
High Resolution Mass ◽  
Resolution Mass
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