MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006059

3,5,5-TRIMETHYL-2-CYCLOHEXENONE; EI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006059
RECORD_TITLE: 3,5,5-TRIMETHYL-2-CYCLOHEXENONE; EI-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

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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

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AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV

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MS$FOCUSED_ION: ION_TYPE [M]+*

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PK$SPLASH: splash10-001i-9200000000-e8bfe4751592e28e4c9e
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  54 5.33 53
  55 1.28 13
  67 1.75 18
  82 99.99 999
  83 6.07 61
  95 5 50
  123 2.06 21
  138 27.48 275
  139 2.76 28
//