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首页> 外文期刊>Journal of mass spectrometry: JMS >Mechanism of atmospheric pressure chemical ionization of morphine, codeine, and thebaine in corona discharge-ion mobility spectrometry: Protonation, ammonium attachment, and carbocation formation
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Mechanism of atmospheric pressure chemical ionization of morphine, codeine, and thebaine in corona discharge-ion mobility spectrometry: Protonation, ammonium attachment, and carbocation formation

机译：电晕放电离子迁移光谱中吗啡，可待因和近泊的大气压化学电离机制：质子化，铵附着和陆划分

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摘要

Atmospheric pressure chemical ionizations (APCIs) of morphine, codeine, and thebaine were studied in a corona discharge ion source using ion mobility spectrometry (IMS) at temperature range of 100 degrees C-200 degrees C. Density functional theory (DFT) at the B3LYP/6-311++G(d,p) and M062X/6-311++G(d,p) levels of theory were used to interpret the experimental data. It was found that in the presence of H(3)O(+)as reactant ion (RI), ionization of morphine and codeine proceeds via both the protonation and carbocation formation, whereas thebaine participates only in protonation. Carbocation formation (fragmentation) was diminished with decrease in the temperature. At lower temperatures, proton-bound dimers of the compounds were also formed. Ammonia was used as a dopant to produce NH(4)(+)as an alternative RI. In the presence of NH4+, proton transfer from ammonium ion to morphine, codeine, and thebaine was the dominant mechanism of ionization. However, small amount of ammonium attachment was also observed. The theoretical calculations showed that nitrogen atom of the molecules is the most favorable proton acceptor site while the oxygen atoms participate in ammonium attachment. Furthermore, formation of the carbocations is because of the water elimination from the protonated forms of morphine and codeine.
机译：在B3LYP的温度范围为100摄氏度的温度范围内的离子迁移光谱（IMS），在电晕放电离子源中研究了吗啡的大气压化学电离（APCIS）。 / 6-311 ++ g（d，p）和M062x / 6-311 ++ g（d，p）理论的水平用于解释实验数据。发现在H（3）O（+）的存在中作为反应物离子（RI），通过质子化和碳结构形成，吗啡和可待地进行的电离，而宿邦仅参与质子化。用温度的降低减少了匹配形成（碎片）。在较低温度下，还形成化合物的质子结合二聚体。氨用作掺杂剂，以产生NH（4）（+）作为替代Ri。在NH4 +的存在下，从铵离子与吗啡，可待因和贝妥的质子转移是电离的主要机理。然而，还观察到少量的铵附着。理论计算表明，分子的氮原子是最有利的质子受体位点，而氧原子参与铵附着。此外，碳切断的形成是因为从质子化形式的质子化和可待因的水消除。

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