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GNPS LC-MSn study of human urine containing red wine breakdown metabolites

ABSTRACT: LC-MSn study of human urine containing red wine breakdown metabolites. Urine of three male volunteers was samples during 48 hours after intake of red wine. Samples were SPE concentrated and analysed using reversed-phase LC-MSn analysis in negative ionisation mode on a LTQ-Orbitrap.

INSTRUMENT(S): LTQ Orbitrap

ORGANISM(S): Homo Sapiens (ncbitaxon:9606)

SUBMITTER: Justin van der Hooft

PROVIDER: MSV000081879 | GNPS | Wed Jan 03 04:14:00 GMT 2018

REPOSITORIES: GNPS

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Project description:Abstract: In dietary polyphenol exposure studies, annotation and identification of urinary metabolites present at low (micromolar) concentrations are major obstacles. To determine the biological activity of specific components, it is necessary to have the correct structures and the quantification of the polyphenol-derived conjugates present in the human body. We present a procedure for identification and quantification of metabolites and conjugates excreted in human urine after single bolus intake of black or green tea. A combination of a solid-phase extraction (SPE) preparation step and two high pressure liquid chromatography (HPLC)-based analytical platforms was used, namely, accurate mass fragmentation (HPLC-FTMSn) and mass-guided SPE-trapping of selected compounds for nuclear magnetic resonance spectroscopy (NMR) measurements (HPLC-TOFMS-SPE-NMR). HPLC-FTMSn analysis led to the annotation of 138 urinary metabolites, including 48 valerolactone and valeric acid conjugates. By combining the results from MSn fragmentation with the one-dimensional (1D)-1H NMR spectra of HPLC-TOFMS-SPE-trapped compounds, we elucidated the structures of 36 phenolic conjugates, including the glucuronides of 3?,4?-di- and 3?,4?,5?-trihydroxyphenyl-?-valerolactone, three urolithin glucuronides, and indole-3-acetic acid glucuronide. We also obtained 26 h-quantitative excretion profiles for specific valerolactone conjugates. The combination of the HPLC-FTMSn and HPLC-TOFMS-SPE-NMR platforms results in the efficient identification and quantification of less abundant phenolic conjugates down to nanomoles of trapped amounts of metabolite corresponding to micromolar metabolite concentrations in urine. Sample description: Four healthy male volunteers (24, 25, 28, and 55 years) followed the polyphenol-low diet for 3 days prior to green tea intake. Volunteers consumed 1.5 L of green tea (6 grams of China Bancha Green tea extracted with 1.0 L hot water for 5 minutes). Urine samples were collected in 50 ml tubes until 26 hours after intake - fractions were indicated with letters starting at A. Immediately after collection, the volume of the sample was recorded, and the urine samples were stored at 4 ?C for maximal 24 hours before transferring to -80 ?C.

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GNPS LC-MSn study of human urine containing red wine breakdown metabolites

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