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Functional characterization of flavorings in electronic cigarette refill liquids by nuclear magnetic resonance spectroscopy

机译：核磁共振光谱法核磁性共振液中电子香烟综合液体的功能表征

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摘要

The chemical content of electronic cigarette liquids (e-liquids) was determined by NMR spectroscopy. The study aimed to quantify the abundance of propylene glycol, glycerol and nicotine and reconcile the functional types of non-exchangeable hydrogen of flavorings in e-liquids. Propylene glycol, glycerol, nicotine, menthol, vanillin and benzaldehyde were detected in e-liquids by 1D and 2D-NMR spectroscopy. Short- and long-range coupling of carbonyl, aryl and alkyl hydrogen was also observed by 2D H-1-H-1 and H-1-C-13 NMR. Propylene glycol and glycerol (from 30 : 70 to 65 : 35) accounted for more than 97% of e-liquids by mass with nicotine levels comparable to those reported by the manufacturer. E-liquids were classified into five clusters based on the relative distribution of non-exchangeable hydrogen types in flavorings. The mean relative abundance of flavorings ranged from 2.4 to 4.7% for the five clusters. Alkyl hydrogen was dominant in clusters II-V, representing 35-55% of non-exchangeable hydrogen, followed by saturated oxygenated hydrogen (32-33%). In cluster I, saturated oxygenated hydrogen was predominant. The highest abundance of aryl hydrogen was estimated for clusters I and IV, while carbonyls accounted for up to 1.5% of non-exchangeable hydrogen. Tobacco-flavored e-liquids had an average flavoring molar ratio of 1.8% with saturated oxygenated hydrogen being the predominant group with considerable quantities of aryl (6.8%) and carbonyl (1.5%) hydrogen atoms. Overall, this analysis allowed for the qualitative and quantitative determination of flavorings in e-liquids. This is needed to improve protocols aiming to determine the chemical composition of e-liquids and the feasibility of toxicological investigations.
机译：通过NMR光谱法测定电子烟液（E-液体）的化学含量。该研究旨在量化丙二醇，甘油和尼古丁的丰度，并在E-液体中调和常可氢的官能团的氢气。通过1D和2D-NMR光谱法在E-液体中检测到丙二醇，甘油，尼古丁，薄荷醇，香草醛和苯甲醛。还观察到羰基，芳基和烷基氢的短和远程偶联，通过2DH-1-H-1和H-1-C-13 NMR观察到。丙二醇和甘油（从30：70至65：35）占含有尼古丁水平的97％的E-液体，与制造商报告的尼古丁水平相当。基于调味剂中非可交换氢类型的相对分布，将E-液体分为五种簇。对于五簇，调味料的平均相对丰度范围为2.4至4.7％。烷基氢在簇II-V中占优势，代表35-55％的不可交换氢，其次是饱和氧化氢（32-33％）。在簇I中，饱和含氧氢是主要的。为簇I和IV估计最高丰富的芳基氢，而羰基占不可交换氢的1.5％。烟草调味的E-液体的平均调味摩尔比为1.8％，饱和含氧氢是具有相当数量的芳基（6.8％）和羰基（1.5％）氢原子的主要基团。总体而言，该分析允许对电子液体中的调味剂进行定性和定量测定。这是为了改善旨在确定E-液体的化学成分和毒理学调查的可行性所需的协议。

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