Laboratorio de Espectroscopia Atómica y Molecular (LEAM), Universidad Industrial de Santander, Carrera 27 Calle 9, Bucaramanga, Santander 678, Colombia.
Analyst. 2020 May 7;145(9):3414-3423. doi: 10.1039/c9an02492a. Epub 2020 Apr 7.
Six essential oils were analyzed by Fourier transform ion cyclotron resonance mass spectrometry coupled to negative-ion electrospray ionization (ESI(-)/FT-ICR MS). ESI offers selective ionization of a compound's polar functional groups containing nitrogen and oxygen heteroatoms. ESI in negative-ion mode allows the identification of the acidic compounds. The results showed that the samples contain between 1100-3600 individual molecular compositions, which corresponds to the greatest number of species detected to date in essential oils obtained from aromatic plant material. The compositions cover a mass range between m/z 150-500 with up to 41 carbon atoms. The dominant organic constituents of the essential oils correspond to species incorporating 2-5 oxygen atoms, detected as deprotonated/sodiated/chlorinated species. A set of 580 molecular assignments were found in common across all the samples and for the first time, a set of unique molecular systems were identified, and up to 1373 species as a unique composition for each essential oil. The molecular distributions plotted in van Krevelen diagrams (classified by their H/C vs. O/C values) suggest the presence of species with long alkyl chains and low numbers of rings plus double bonds.
六种精油通过傅里叶变换离子回旋共振质谱仪与负离子电喷雾电离（ESI(-)/FT-ICR MS）联用进行分析。ESI 可以选择性地电离含有氮和氧杂原子的化合物的极性官能团。ESI 在负离子模式下允许识别酸性化合物。结果表明，样品中含有 1100-3600 种单一的分子组成，这是迄今为止从芳香植物材料中获得的精油中检测到的最多的物种数。这些成分的质量范围在 m/z 150-500 之间，最多含有 41 个碳原子。精油中的主要有机成分对应于含有 2-5 个氧原子的物种，这些物种被检测为去质子化/加钠离子化/氯化物种。在所有样品中都发现了一组 580 个共同的分子分配，并且首次确定了一组独特的分子系统，每个精油都有多达 1373 种独特的成分。范·克里夫伦图（根据其 H/C 与 O/C 值分类）中的分子分布表明存在具有长烷基链和低环数加双键的物种。
