Quality structural annotation for the metabolites of chlorogenic acid in rat

Wenjing Liu,Wei Li,Peijie Zhang,Xingcheng Gong,Pengfei Tu,Li Tang,Jun Li,Yuelin Song

Food Chemistry（2022）

引用 14|浏览18

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摘要

•Extensive metabolism occurred for chlorogenic acid in rat after oral treatment.•Confidence-enhanced structural annotation was achieved for 37 metabolites.•FCER-MS2 spectrum concept was proposed to universally describe MS/MS behaviors.•Quantum structural calculation facilitates FCER-MS2 spectrum to structure conversion.

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关键词

Chlorogenic acid,Metabolic pathways,Full collision energy ramp-MS2 spectrum,Online energy-resolved mass spectrometry,Bond dissociation energy

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