The Mass Spectrometry society of Japan - The 68th Annual Conference on Mass Spectrometry, Japan
Japanese

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Plenary Lectures

Award Lecture

Oral Sessions (Day1, Day2, Day3)

Poster Presentations (Day1, Day2, Day3)

Panel Discussion

Luncheon Seminars (Day1, Day2, Day3)

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Poster Presentations

Day 3, June 24（Fri.）　　Room P (501, 502 and 503)

3P-24　　PDF

Structural Elucidation of a Causative Substance of Fishy Smell in Raw Water for Taps with the Scaled Hypersphere Search/Anharmonic Downward Distortion Following Method

(1Kagoshima Univ., 2Univ. Tokyo)
oYuki Yamashita1, Yuta Shinfuku1,2, Hirokazu Takanashi1, Tsunenori Nakajima1

A number of off-flavor events regarding tap water have occurred across Japan. Fishy smell is the second most common off-flavor in Japan. Its causative substance (hereafter referred to as FX) is still unrevealed to the best of our knowledge. The authors have found one of the causative substances and elucidated its structure partially, but not yet identified it. The number of the candidate structures of the FX was 14 at the moment. Therefore, the objective of this study is to narrow down the number of the candidate structures with a quantum chemical calculation method, the scaled hypersphere search/anharmonic downward distortion following method. A product ion that can be produced quantum-chemically from a specific moiety was successfully explored, indicating that the number of carbon chain of the FX’s alkyl ketone is six. The quasi-equilibrium theory was adopted tentatively to one of the remaining candidates. The number of the candidate structures of the FX was narrow down to five.