The M9 metabolite was produced from a combination of two metabolic reactions, which ended up the reduction with the β-keto group and (aromatic) hydroxylation, leading to a protonated precursor ion observed at m
The father or mother compound was discovered based on its protonated precursor ion exhibiting the protonated molecular mass (
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Numerous metabolites of each SCt had been recognized in the full-scan facts when extracting the correct protonated metabolite mass in just a narrow 5 ppm extraction window. A blank sample that contains only reagents and enzymes but no SCt was also investigated to substantiate that peaks representing the discovered metabolites were particular to your metabolism research.
A probable explanation with the regioselective glucuronidation might be the position on check here the OH group in M2 is much more available as compared to the hydroxyl place in M1.
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The two metabolites M13 and M15 had been formed resulting from a metabolic hydroxylation at diverse positions and resulted in a mixture of positional isomers. As a result, these metabolites are isomeric and thus isobaric species, exhibiting equivalent calculated protonated masses. Equally M13 and M15 protonated precursor ions had been observed at m/z 280.1703 (details not offered). The two species share comparable fragmentation styles Together with the mother or father compound. We suggest that the M13 metabolite is fashioned by phenyl hydroxylation, which occurred at two distinctive positions, considering that two peaks were detected at three.
MS source parameters have been optimized employing α-PHP and 4F-α-PVP reference criteria within an try and achieve excellent alerts. However, the conduct of metabolites in these problems is rarely predictable. In the same way, a ramped collision energy generated several distinct fragments to permit metabolite identification, but exceptional collision energy might differ from one metabolite to another.
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1488, comparable to the protonated mass of the M2 metabolite after the loss of glucuronic acid (C6H10O7 decline). During this study, no other phase II metabolites formed from 4-MPD were being detected. A achievable rationalization for your regioselective glucuronidation can be that the placement of the OH group in M2 is much more obtainable in comparison to the hydroxyl place in M1.