Characterization and tentative identification of new flunitrazepam metabolites in authentic human urine specimens using liquid chromatography-Q exactive-HF hybrid quadrupole-Orbitrap-mass spectrometry (LC-QE-HF-MS)

2019 ◽  
Vol 54 (8) ◽  
pp. 704-715
Author(s):  
Shiyang Qin ◽  
Guobin Xin ◽  
Yuanfeng Wang ◽  
Jing Qiao ◽  
Wenfang Zhang ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Liquid Chromatography ◽  
Human Urine ◽  
Tentative Identification ◽  
Orbitrap Mass Spectrometry ◽  
Q Exactive ◽  
Urine Specimens

scholarly journals Comparative Research of Chemical Profiling in Different Parts of Fissistigma oldhamii by Ultra-High-Performance Liquid Chromatography Coupled with Hybrid Quadrupole-Orbitrap Mass Spectrometry

Molecules ◽  
2021 ◽  
Vol 26 (4) ◽  
pp. 960
Author(s):  
Haibo Hu ◽  
Yau Lee-Fong ◽  
Jinnian Peng ◽  
Bin Hu ◽  
Jialin Li ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
High Performance Liquid Chromatography ◽  
Liquid Chromatography ◽  
High Performance ◽  
High Resolution Mass Spectrometry ◽  
Scientific Development ◽  
Multivariate Statistical ◽  
Accurate Identification ◽  
Orbitrap Mass Spectrometry ◽  
Q Exactive

The roots of Fissistigma oldhamii (FO) are widely used as medicine with the effect of dispelling wind and dampness, promoting blood circulation and relieving pains, and its fruits are considered delicious. However, Hakka people always utilize its above-ground parts as a famous folk medicine, Xiangteng, with significant differences from literatures. Studies of chemical composition showed there were multiple aristolactams that possessed high nephrotoxicity, pending evaluation research about their distribution in FO. In this study, a sensitive, selective, rapid and reliable method was established to comparatively perform qualitative and semi-quantitative analysis of the constituents in roots, stems, leaves, fruits and insect galls, using an Ultra-High-Performance Liquid Chromatography coupled with Hybrid Quadrupole Orbitrap Mass Spectrometry (UPLC-Q-Exactive Orbitrap MS, or Q-Exactive for short). To make more accurate identification and comparison of FO chemicals, all MS data were aligned and screened by XCMS, then their structures were elucidated according to MSn ion fragments between the detected and standards, published ones or these generated by MS fragmenter. A total of 79 compounds were identified, including 33 alkaloids, 29 flavonoids, 11 phenylpropanoids, etc. There were 54 common components in all five parts, while another 25 components were just detected in some parts. Six toxic aristolactams were detected in this experiment, including aristolactam AII, AIIIa, BII, BIII, FI and FII, of which the relative contents in above-ground stems were much higher than roots. Meanwhile, multivariate statistical analysis was performed and showed significant differences both in type and content of the ingredients within all FO parts. The results implied that above-ground FO parts should be carefully valued for oral administration and eating fruits. This study demonstrated that the high-resolution mass spectrometry coupled with multivariate statistical methods was a powerful tool in compound analysis of complicated herbal extracts, and the results provide the basis for its further application, scientific development of quality standard and utilization.

scholarly journals Identification of Metabolites of Aurantio-Obtusin in Rats Using Ultra-High-Performance Liquid Chromatography-Q-Exactive Orbitrap Mass Spectrometry with Parallel Reaction Monitoring

2021 ◽  
Vol 2021 ◽  
pp. 1-8
Author(s):  
Shi-han Qin ◽  
Yuan Xu ◽  
Kai-lin Li ◽  
Kai-yan Gong ◽  
Jie Peng ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
High Performance Liquid Chromatography ◽  
Liquid Chromatography ◽  
High Performance ◽  
Good Effect ◽  
Reaction Monitoring ◽  
Parallel Reaction ◽  
Parallel Reaction Monitoring ◽  
Orbitrap Mass Spectrometry ◽  
Q Exactive

Aurantio-obtusin (AO) is a major anthraquinone compound isolated from Cassiae Semen or Duhaldea nervosa, which possesses diverse pharmacological effects. Previous studies have shown that it has a good effect on lowering blood lipids and treating various diseases. A few studies have also reported about its metabolites. A rapid and reliable method using ultra-high-performance liquid chromatography-Q-Exactive Orbitrap mass spectrometry and multiple data-processing technologies was established to investigate the metabolites of AO in the plasma and various tissues of rats, including the heart, liver, spleen, lung, kidneys, and brain. Finally, a total of 36 metabolites were identified in the plasma of rats, which could be very beneficial for understanding the effective form of AO metabolites leading to new drug discovery. The result demonstrated that this strategy, especially parallel reaction monitoring, has shown a wide range of applications in the identification of metabolites.

scholarly journals Identification and Quantification of Fructoborate Ester Complex Using Liquid Chromatography Coupled with Q Exactive Orbitrap Mass Spectrometry

2017 ◽  
Vol 6 (3) ◽  
pp. 85 ◽  
Author(s):  
Xiaoyan Xia ◽  
James S. Chang ◽  
John M. Hunter ◽  
Boris V. Nemzer
Keyword(s):  
Mass Spectrometry ◽  
Liquid Chromatography ◽  
Spectroscopy Analysis ◽  
Mobile Phases ◽  
Orbitrap Mass Spectrometer ◽  
Freeze Dried ◽  
Orbitrap Mass Spectrometry ◽  
Q Exactive ◽  
Calcium Fructoborate ◽  
Liquid States

The identification of fructoborate complex in food matrices using liquid chromatography coupled with quadrupole Orbitrap mass spectrometry was investigated in this study. The LC/MS method was established by optimization of mobile phases and direct infusion of FruiteX-B® brand calcium fructoborate (CaFB) solution to Q Exactive Orbitrap mass spectrometer to obtain MS operation parameters. The precursor ion m/z 367.10522 was dissociated further for conformation analysis of fructoborate complex. The method was applied to identify and quantify fructoborate in freeze dried apricot fruit and raisins. It was found that fructose-11B-fructose di-ester complex was present in these fruits. The results were further verified by multinuclear solid and liquid states NMR spectroscopy analysis. 

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