Program

Poster Presentations

Day 3, June 12（Fri.）　　Room P (5F 501+502)

3P-49

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Structural annotation of components in tobacco smoke using heated reactant prediction

(JT)
^oYoshifumi Mori, Norimichi Orikata

Tobacco smoke is an extremely complex mixture containing several thousand chemical constituents derived from tobacco leaves as well as from thermally-induced secondary reactions. There is increasing interest in non targeted analysis of tobacco smoke which enables the simultaneous detection of numerous components, including trace level and unexpected species. The complexity of tobacco smoke, however, makes non targeted structural annotations particularly challenging. In this study, we aimed to enhance non‑targeted annotation by utilizing heated reaction patterns of major tobacco constituents. Thermal products of representative tobacco components were analyzed using LC‑TIMS‑QTOF‑MS to extract characteristic reaction patterns. These patterns were subsequently applied to other constituents to predict plausible candidate structures for unknown features detected in tobacco smoke. The pattern‑guided workflow enabled the identification of several smoke components that were difficult to assign using conventional library‑based approaches alone. These findings demonstrate that reaction‑pattern information can serve as a powerful search key for structural elucidation in complex mixtures. The proposed strategy provides a practical route for improving the efficiency of non‑targeted analysis in tobacco smoke and has potential applicability to other heating‑ or combustion‑derived matrices.

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