Qi-Yu-San-Long decoction(QYSLD)is a traditional Chinese medicine that has been clinically used in the treatment of non-small-cell lung cancer(NSCLC)for more than 20 years.However,to date,metabolicrelated studies on QY...Qi-Yu-San-Long decoction(QYSLD)is a traditional Chinese medicine that has been clinically used in the treatment of non-small-cell lung cancer(NSCLC)for more than 20 years.However,to date,metabolicrelated studies on QYSLD have not been performed.In this study,a post-targeted screening strategy based on ultra-performance liquid chromatography coupled with quadrupole time-of-flight full information tandem mass spectrometry(UPLC-QTOF-MS^(E))was developed to identify QYSLD-related xenobiotics in rat urine.The chemical compound database of QYSLD constituents was established from previous research,and metabolites related to these compounds were predicted in combination with their possible metabolic pathways.The metabolites were identified by extracted ion chromatograms using predicted m/z values as well as retention time,excimer ions,and fragmentation behavior.Overall,85 QYSLD-related xenobiotics(20 prototype compounds and 65 metabolites)were characterized from rat urine.The main metabolic reactions and elimination features of QYSLD included oxidation,reduction,decarboxylation,hydrolysis,demethylation,glucuronidation,sulfation,methylation,deglycosylation,acetylation,and associated combination reactions.Of the identified molecules,14 prototype compounds and 58 metabolites were slowly eliminated,thus accumulating in vivo over an extended period,while five prototypes and two metabolites were present in vivo for a short duration.Furthermore,one prototype and five metabolites underwent the process of“appearing-disappearing-reappearing”in vivo.Overall,the metabolic profile and characteristics of QYSLD in rat urine were determined,which is useful in elucidating the active components of the decoction in vivo,thus providing the basis for studying its mechanism of action.展开更多
In the traditional research of volatile compounds, some trace-level compounds could not be identified by gas chromatography-mass spectrometry. Target and post-targeted methods were applied in the investigation of trac...In the traditional research of volatile compounds, some trace-level compounds could not be identified by gas chromatography-mass spectrometry. Target and post-targeted methods were applied in the investigation of trace-level volatile compounds in fresh turf crop （Lolium perenne L.） based on gas chromatography in combination with hybrid quadrupole time-of-flight mass spectrometry. According to literatures published, a target analysis was performed by using retention index, accurate masses of characteristic ions and second-stage mass spectra （MS2 spectra）. And a series of experiments showed that low electron impact energy was beneficial to the improvement of the abundances of low abundance molecular ion peak. peak was beneficial to qualitative analysis. Totally, 60 Enhancing the abundances of low abundance molecular ion volatile compounds were identified, the great majority cornpounds of which were benzeneacetaldehyde （14.8%）, 2,5-dimethyl-pyrazine （9.6%）, and hexanal （9.3%）. Identification was complied by mass spectral search, retention index and accurate masses of characteristic ions.展开更多
基金supported by grants from the National Natural Science Foundation of China(Grant No.:81903765)the Open Fund Project of Key Laboratory of Traditional Chinese Medicine for Prevention and Treatment of Major Pulmonary Diseases of the Anhui Provincial Department of Education(Grant No.:JYTKF2020-5)the Graduate Science and Technology Innovation Fund project of Anhui University of Chinese Medicine(Grant No.:2020YB06).
文摘Qi-Yu-San-Long decoction(QYSLD)is a traditional Chinese medicine that has been clinically used in the treatment of non-small-cell lung cancer(NSCLC)for more than 20 years.However,to date,metabolicrelated studies on QYSLD have not been performed.In this study,a post-targeted screening strategy based on ultra-performance liquid chromatography coupled with quadrupole time-of-flight full information tandem mass spectrometry(UPLC-QTOF-MS^(E))was developed to identify QYSLD-related xenobiotics in rat urine.The chemical compound database of QYSLD constituents was established from previous research,and metabolites related to these compounds were predicted in combination with their possible metabolic pathways.The metabolites were identified by extracted ion chromatograms using predicted m/z values as well as retention time,excimer ions,and fragmentation behavior.Overall,85 QYSLD-related xenobiotics(20 prototype compounds and 65 metabolites)were characterized from rat urine.The main metabolic reactions and elimination features of QYSLD included oxidation,reduction,decarboxylation,hydrolysis,demethylation,glucuronidation,sulfation,methylation,deglycosylation,acetylation,and associated combination reactions.Of the identified molecules,14 prototype compounds and 58 metabolites were slowly eliminated,thus accumulating in vivo over an extended period,while five prototypes and two metabolites were present in vivo for a short duration.Furthermore,one prototype and five metabolites underwent the process of“appearing-disappearing-reappearing”in vivo.Overall,the metabolic profile and characteristics of QYSLD in rat urine were determined,which is useful in elucidating the active components of the decoction in vivo,thus providing the basis for studying its mechanism of action.
文摘In the traditional research of volatile compounds, some trace-level compounds could not be identified by gas chromatography-mass spectrometry. Target and post-targeted methods were applied in the investigation of trace-level volatile compounds in fresh turf crop （Lolium perenne L.） based on gas chromatography in combination with hybrid quadrupole time-of-flight mass spectrometry. According to literatures published, a target analysis was performed by using retention index, accurate masses of characteristic ions and second-stage mass spectra （MS2 spectra）. And a series of experiments showed that low electron impact energy was beneficial to the improvement of the abundances of low abundance molecular ion peak. peak was beneficial to qualitative analysis. Totally, 60 Enhancing the abundances of low abundance molecular ion volatile compounds were identified, the great majority cornpounds of which were benzeneacetaldehyde （14.8%）, 2,5-dimethyl-pyrazine （9.6%）, and hexanal （9.3%）. Identification was complied by mass spectral search, retention index and accurate masses of characteristic ions.
