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Dedeuteration at the C15 site was proposed according to the mass spectral data. The deprotonation (dedeuteration) energies calculated by the B3LYP/6-311++G(3df,3pd)//B3LYP/6-31 + G(d) and M06-2X-D3/ma-TZVP methods showed that the C-H and C-D bonds at the C15 site have lower deprotonation (dedeuteration) energies than the energies of the hydroxy groups of DA, making their deprotonation (dedeuteration) more thermodynamically favourable. Deuteration of DA provided direct evidence of the deprotonation site of DA in the ESI source of the mas
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