Abstract：
This work presents a straightforward approach to the separation d/l-carnitine (d/l-Carn) using ion mobility-mass spectrometry (IM-MS) and theoretical calculations. Natamycin (Nat) was used as separation reagent to interact with the Carn, metal ions (G) were employed as ligand, the resultant ternary complexes [d/l-Carn + Nat + G]+ were observed experimentally. IM-MS results revealed that d/l-Carn could be baseline separated via complex formation using Li+, Na+, K+, Rb+, and Cs+, with a maximum peak separation resolution (Rp-p) of 2.91; Theoretical calculations were performed to determine the optimal conformations of [d/l-Carn + Nat + Li/K]+, and the predicted collisional cross section values were consistent with the experimental values. Conformational analysis was used to elucidate the enantiomeric separation of d/l-Carn at the molecular level via the formation of ternary complexes. Furthermore, quantitative analyses for the determination of the enantiomers were established with effective linearity and acceptable sensitivity. Finally, the proposed method was successfully applied in the determination of d/l-Carn in food samples.
摘要：
这项工作提出了一种使用离子迁移质谱（IM-MS）和理论计算分离d/l-肉碱（d/l-Carn）的简单方法。纳他霉素(Nat)作为分离试剂与Carn相互作用，金属离子(G)用作配体，实验观察了所得的三元配合物[d/l-CarnNatG]。IM-MS结果表明，d/l-Carn可以通过使用Li+形成络合物来基线分离，Na+,K+,Rb+,和Cs+，最大峰分离分辨率（Rp-p）为2.91；进行了理论计算以确定[d/l-CarnNatLi/K]的最佳构象，预测的碰撞截面值与实验值一致。构象分析用于通过形成三元配合物在分子水平上阐明d/l-Carn的对映体分离。此外，建立了对映体测定的定量分析，具有有效的线性和可接受的灵敏度。最后,该方法已成功应用于食品样品中d/l-Carn的测定。
