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Molecules 2016, 21(10), 1266; doi:10.3390/molecules21101266

Identification of Metabolites of 6′-Hydroxy-3,4,5,2′,4′-pentamethoxychalcone in Rats by a Combination of Ultra-High-Performance Liquid Chromatography with Linear Ion Trap-Orbitrap Mass Spectrometry Based on Multiple Data Processing Techniques

1
School of Chinese Pharmacy, Beijing University of Chinese Medicine, 11 East Road of North 3rd Ring, Chaoyang District, Beijing 100029, China
2
School of Chinese Pharmacy, Yunnan University of Traditional Chinese Medicine, Kunming 650500, China
3
Department of Pharmacy, Hunan University of Medicine, Huaihua 41800, China
*
Authors to whom correspondence should be addressed.
Academic Editor: Derek J. McPhee
Received: 20 July 2016 / Revised: 17 September 2016 / Accepted: 19 September 2016 / Published: 22 September 2016
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Abstract

In this study, an efficient strategy was established using ultra-high-performance liquid chromatography coupled with linear ion trap-Orbitrap mass spectrometry (UHPLC-LTQ-Orbitrap MS) to profile the in vivo metabolic fate of 6′-hydroxy-3,4,5,2′,4′-pentamethoxychalcone (PTC) in rat urine and feces. The UHPLC-LTQ-Orbitrap method combines the high trapping capacity and MSn scanning function of the linear ion trap along with accurate mass measurements within 5 ppm and a resolving power of up to 30,000 over a wider dynamic range compared to many other mass spectrometers. In order to reduce the potential interferences of endogenous substances, the post-acquisition processing method including high-resolution extracted ion chromatogram (HREIC) and multiple mass defect filters (MMDF) were developed for metabolite detection. As a result, a total of 60 and 35 metabolites were detected in the urine and feces, respectively. The corresponding in vivo reactions such as methylation, hydroxylation, hydrogenation, decarbonylation, demethylation, dehydration, methylation, demethoxylation, sulfate conjugation, glucuronide conjugation, and their composite reactions were all detected in this study. The result on PTC metabolites significantly expanded the understanding of its pharmacological effects, and could be targets for future studies on the important chemical constituents from herbal medicines. View Full-Text
Keywords: 6′-hydroxy-3,4,5,2′,4′-pentamethoxychalcone (PTC); UHPLC-LTQ-Orbitrap MS; metabolite identification; multiple data processing method 6′-hydroxy-3,4,5,2′,4′-pentamethoxychalcone (PTC); UHPLC-LTQ-Orbitrap MS; metabolite identification; multiple data processing method
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Liu, S.; Che, Y.; Wang, F.; Shang, Z.; Lu, J.; Dai, S.; Zhang, J.; Cai, W. Identification of Metabolites of 6′-Hydroxy-3,4,5,2′,4′-pentamethoxychalcone in Rats by a Combination of Ultra-High-Performance Liquid Chromatography with Linear Ion Trap-Orbitrap Mass Spectrometry Based on Multiple Data Processing Techniques. Molecules 2016, 21, 1266.

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