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Day 3, June 12（Wed.） 15:27-15:45 Room C (Conference Room 201)
- 3C-O2-1527
Quantitative Quantum Chemical Analysis of Linear and Branched Alkyl Chain Fragment Ions Produced by Field Ionization of Methyl Stearate, Heptane, and Methylheptanes
(1Yokohama City Univ., 2Kagoshima Univ., 3JEOL)
oMitsuo Takayama1, Masaaki Ubukata3, Hirokazu Takanashi2, Kenji Nagatomo3, Jun Tamura3, Azusa Kubota3
The fragment ions observed in field ionization (FI) mass spectra of methyl stearate, n-heptane, and methylheptanes were quantitatively analyzed on the basis of the natural bond orbital analysis by quantum chemical calculations. The intensity of the fragment ions can be correlated to the stability energy of the hyperconjugative interactions.