Absolute stereochemistry of calopiptin

1968 ◽  
Vol 21 (8) ◽  
pp. 2095 ◽  
Author(s):  
JB Mc Alpine ◽  
NV Riggs ◽  
PG Gordon
Keyword(s):  
Mass Spectrometry ◽  
High Resolution ◽  
High Resolution Mass Spectrometry ◽  
The Other ◽  
Methyl Groups ◽  
Lower Field ◽  
Methyl Group ◽  
Low Field ◽  
Absolute Stereochemistry ◽  
Resolution Mass

The α,α?-diaryl-β,β-dimethyltetrahydrofurenoid lignan, calopiptin, from Piptocalyx moorei has been converted by demethylenation and methylation into veraguensin, now also isolated from Trimenia papuana (both species, family Trimeniaceae). Ozonolysis yields (-)-2,3-dimethylsuocinic acid which establishes the absolute trans configuration of the methyl groups. The benzylic proton giving a signal at low field from the other in the p.m.r, spectrum is assigned as trans to the adjacent methyl group by shielding and spin-decoupling arguments. The signal moves to even lower field on nitration of one of the aryl groups, identified as 3,4-dimethoxyphenyl by competitive nitration experiments and high-resolution mass spectrometry. Calopiptin is 2R-(3,4-dimethoxyphenyl)-3S,4S-dimethyl-5S-(3,4-methylenedioxyphenyl)tetrahydrofuran.

scholarly journals Investigation on the Anaphylaxis and Anti-Digestive Stable Peptides Identification of Ultrasound-Treated α-Lactalbumin during In-Vitro Gastroduodenal Digestion

Foods ◽  
2021 ◽  
Vol 10 (11) ◽  
pp. 2760
Author(s):  
Xumei Wang ◽  
Zongcai Tu ◽  
Guangxian Liu ◽  
Hui Wang ◽  
Yueming Hu ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
High Resolution ◽  
Tertiary Structure ◽  
High Resolution Mass Spectrometry ◽  
Conformational Epitope ◽  
The Other ◽  
Linear Epitopes ◽  
The One ◽  
Resolution Mass

Our previous studies indicated that ultrasound treatment can increase the anaphylaxis of protein. However, investigation on the anaphylaxis changes of ultrasound-treated α-lactalbumin (ALA) during digestion is lacking. The anaphylaxis of ultrasound-treated ALA and its digesta was investigated. The anti-digestive stable peptides were identified by high-resolution mass spectrometry. Ultrasound induced the tertiary structure of ALA to unfold and increased its anaphylaxis. During digestion, the anaphylaxis of both gastric and gastroduodenal digesta was further increased. There are two reasons for this phenomenon. On the one hand, linear epitopes played an important role in affecting anaphylaxis compared with the conformational epitope, and some linear epitopes were still retained on the anti-digestive stable peptides produced after gastroduodenal digestion, resulting in increased anaphylaxis after digestion. On the other hand, the presence of intact ALA molecules after digestion still remained strong anaphylaxis. Compared with the digesta of untreated ALA, the digesta of ultrasound-treated ALA possessed higher anaphylaxis. The results indicated that ultrasound increased the anaphylaxis of ALA during digestion.

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.

Measuring Exposome Associated with Health

2020 ◽  
pp. 46-50
Keyword(s):  
Mass Spectrometry ◽  
Remote Sensing ◽  
High Resolution ◽  
Biological Effect ◽  
High Resolution Mass Spectrometry ◽  
The Body ◽  
Ecological Environment ◽  
Special Issue ◽  
The Life Course ◽  
Resolution Mass

The concept of exposome has received increasing discussion, including the recent Special Issue of Science –"Chemistry for Tomorrow's Earth,” about the feasibility of using high-resolution mass spectrometry to measure exposome in the body, and tracking the chemicals in the environment and assess their biological effect. We discuss the challenges of measuring and interpreting the exposome and suggest the survey on the life course history, built and ecological environment to characterize the sample of study, and in combination with remote sensing. They should be part of exposomics and provide insights into the study of exposome and health.

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