ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006123
RECORD_TITLE: 3,5,5-TRIMETHYL-2-CYCLOHEXENONE; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HASHIMOTO K, KYOTO COLLEGE OF PHARMACY
LICENSE: CC BY-NC-SA

CH$NAME: 3,5,5-TRIMETHYL-2-CYCLOHEXENONE
CH$NAME: ISOPHORONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₄O
CH$EXACT_MASS: 138.10447
CH$SMILES: CC(=C1)CC(C)(C)CC(=O)1
CH$IUPAC: InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3
CH$LINK: INCHIKEY HJOVHMDZYOCNQW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8020759

AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 100 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE

PK$SPLASH: splash10-000i-2900000000-44ee32aafc71c88ceb86
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  82 34.38 344
  83 2.44 24
  95 3.66 37
  138 14.86 149
  139 99.99 999
  140 10.08 101
//