ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007658
RECORD_TITLE: CYCLOHEPTANONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA

CH$NAME: CYCLOHEPTANONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₁₂O
CH$EXACT_MASS: 112.08882
CH$SMILES: O=C(C1)CCCCC1
CH$IUPAC: InChI=1S/C7H12O/c8-7-5-3-1-2-4-6-7/h1-6H2
CH$LINK: CAS 502-42-1
CH$LINK: INCHIKEY CGZZMOTZOONQIA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8060113

AC$INSTRUMENT: HITACHI RMU-7M
AC$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$SPLASH: splash10-0aou-9000000000-1b30a34a3691e98dbf3a
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  15 1.71 17
  26 2.39 24
  27 23.21 232
  28 19.11 191
  29 11.6 116
  39 21.96 220
  40 5.47 55
  41 66.44 664
  42 41.07 411
  43 17.63 176
  51 1.25 13
  53 3.64 36
  54 3.19 32
  55 99.99 999
  56 51.42 514
  57 5.35 54
  58 2.05 21
  67 4.55 46
  68 79.64 796
  69 36.41 364
  70 10.24 102
  79 2.28 23
  83 12.86 129
  84 25.6 256
  104 3.07 31
  107 4.44 44
  112 36.41 364
  113 2.28 23
//