Journal of Chemical Software
Online ISSN : 1883-8359
Print ISSN : 0918-0761
ISSN-L : 0918-0761
Elucidation of fragmentation pathway of long chain base by molecular orbital calculation
Hideki KISHINEAkira HAYASHI
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1997 Volume 3 Issue 4 Pages 139-146

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Abstract

The fragmentation pathway of the ions, [M-15 (CH3)] + and [M-15-90 (TMSOH)] +, of 0-trimethylsilyl (TMS) derivatives of long chain base detected by gas chromatography combined with electron-impact mass spectrometry were studied by molecular orbital calculation (AM1).
The calculation results showed that the [M-15] + cyclic ion was produced by the loss of one methyl radical from the TMS group of C-1 and then the [M-15-90] +ion was produced by the loss of the TMSOH from the [M-15] +ion.
Elucidation of the structure of the m/z 132 ion ([H2NCHCH2OTMS] +) was also carried out using molecular orbital calculation (AM1).

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