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. 2015 Mar 26;4(1):A0036. doi: 10.5702/massspectrometry.A0036

Table 2. Results of putative annotation for green tea metabolites.

m/z of conjugate m/z 287 m/z 369 m/z 399 m/z 481
Conjugation Sulfate Sulfate Sulfate Glucuronide
Formula (conjugate) C11H12O7S C15H14O9S C16H16O10S C21H22O13
Formula (deconjugate) C11H12O4 C15H14O6 C16H16O7 C15H14O7
Compound name and structure (deconjugate) Di-hydroxyphenyl-γ-valerolactone Catechin O-Methyl-gallocatechin Gallocatechin
graphic file with name massspectrometry-4-1-A0036-g004.jpg graphic file with name massspectrometry-4-1-A0036-g005.jpg graphic file with name massspectrometry-4-1-A0036-g006.jpg graphic file with name massspectrometry-4-1-A0036-g007.jpg
Rank of deconjugated compound 1 7 5 4
# of candidate 1,015 412 514 203
Existence of conjugated form in ChemSpider Not listed Two isomers other than candidate Not listed Four isomers including candidate
Predicted site of conjugation 3′-O or 4′-O 3′ -O or 4′ -O 3′ -O Not specified