GC-Q/TOF MS 融合多手段非靶向分析烟草提取物成分

To improve the results of non-targeted qualitative analysis of complex matrix samples, a combinatory strategy for analyzing volatile and semi-volatile chemical components in tobacco extracts with gas chromatography-quadrupole time-of-flight tandem mass spectrometry （GC-Q/TOF MS） was developed. The method adopted techniques such as deconvolutional extraction of total ion flow chromatography（TIC）, fusion library retrieval, retention index（RI）, precise mass number of fragment ions, and molecular structure correlation. The results showed that: 1）Samples collected under the standard EI ionization mode displayed 97 compounds that could be preliminarily identified through NIST library retrieval and RI comparison under appropriate filtering conditions. 2）For those components that met the matching requirements but deviated from the RI range, 52 compounds were qualitatively identified by combining with precise mass number assistance. 3）For those components with higher chromatographic peak responses but poorer matching degrees, the GC-Q/TOF MS low-energy ionization mode was further used to determine their molecular ion peaks and secondary mass spectrometry to infer their molecular formula. Combined with the Chemspider, two compounds outside the NIST library were online qualitatively identified as 3-hydroxy-7,8-didehydro-β-ionol and（3R, 4R）-3-（2-phenylethyl）-1-dodecene-3, 4-diol. By integrating these analytical methods, a total of 151 compounds including nicotine, alcohols, esters, aldehydes, ketones, acids, alkanes, olefins, phenols, amines, ethers, and other compounds were identified from the tobacco extract. This study provides an improved approach for the non-targeted analysis of volatile and semi-volatile components in complex matrix extracts, especially combining the precise mass number and variable energy ionization mode of GC-Q/TOF MS with secondary mass spectrometry molecular structure correlation enriches the numbers and accuracies of the compounds identified.