MassBank Record: JP000946



 3,5,5-TRIMETHYL-2-CYCLOHEXEN-1-ONE; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JP000946
RECORD_TITLE: 3,5,5-TRIMETHYL-2-CYCLOHEXEN-1-ONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA

CH$NAME: 3,5,5-TRIMETHYL-2-CYCLOHEXEN-1-ONE CH$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: CAS 78-59-1
AC$INSTRUMENT: JEOL JMS-01-SG AC$INSTRUMENT_TYPE: EI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-001i-9000000000-8ed7b012531653c3a41e PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 51 2.9 29 53 6.9 69 54 14.8 148 55 0.53 5 67 5.3 53 77 2.9 29 79 2.7 27 82 99.99 999 83 5.3 53 95 4.8 48 138 12.2 122 //