MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000946

3,5,5-TRIMETHYL-2-CYCLOHEXEN-1-ONE; EI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-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

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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
CH$LINK: INCHIKEY HJOVHMDZYOCNQW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8020759

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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

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MS$FOCUSED_ION: ION_TYPE [M]+*

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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
//