ABSTRACT
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,metabolic-related 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 infor-mation tandem mass spectrometry(UPLC-QTOF-MSE)was developed to identify QYSLD-related xeno-biotics 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 pro-totype 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.
ABSTRACT
OBJECTIVE: To develop a comprehensive strategy integrateded with chemometrics methods for quality evaluation of Glechoma longituba(GL) from different geographical origins. METHODS: The chemical differentiation of 22 batches of GL were performed by UPLC/QTOF-MSE coupled with UNIFITM software. To evaluate the quality of GL from different geographical origins, the principal component analysis (PCA) was developed to analyze the MSE data of 22 batches of GL. To find the markers, the orthogonal partial least squares discriminant analysis (OPLS-DA) was adopted to analyze the MSE data of 22 batches of GL. RESULTS: A total of 31 compounds including 8 phenolic acids, 14 flavones, 7 terpenes, 1 organic acid and 1 coumarin were unambiguously or tentatively identified in the GL from Guangxi province. And 14 compounds were reported for the first time. Twenty-two batches of GL were well gathered and segregated into two different groups scattering in the score plot of PCA by MarkerLynx XS. The result of PCA showed that the chemical compositions of GL from Anhui province had obvious difference with those from other provinces. Based on the S-Plot from the score plot of OPLS-DA, the differential component of GL from Anhui province was tentatively identified as terpene. CONCLUSION: The integrated strategy facilitates authentication of herbal medicines of different origins in a more efficient and more intelligent manner.
ABSTRACT
A method coupling ultra-performance liquid chromatography (UPLC) with quadrupole time-of-flight mass spectrometer (Qtof MS) using the electrospray ionization (ESI) source was developed for the identification of the major saponins from Panax notoginseng powder (PNP). Ten different PNP samples were analyzed and evaluated for their quality by similarity evaluation and principle component analysis (PCA). Based on the accurate mass, summarized characteristic fragmentation behaviors, retention times of different types of saponins, related botanical biogenesis, and reported chromatographic behavior of saponins, fifty-one common peaks were effectively separated and identified, including 28 protopanaxadiol saponins and 18 protopanaxatriol saponins. Simultaneously, 15 significant discrepancy compounds were identified from the disqualified PNP samples. The established UPLC/Qtof MS fingerprint method was successfully applied for profiling and identifying the major saponins of PNP, providing a fast quality evaluation tool for distinguishing the authentic PNP and the adulterated products.