ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002584
RECORD_TITLE: CYCLOHEPTANONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
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$LINK: INCHIKEY CGZZMOTZOONQIA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8060113

AC$INSTRUMENT: HITACHI RMU-6M
AC$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$SPLASH: splash10-066u-9000000000-ed71a0e9af8214edb182
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  15 2.85 29
  26 4.5 45
  27 33.75 338
  28 22.98 230
  29 14.46 145
  38 2.41 24
  39 31.71 317
  40 7.45 75
  41 74.67 747
  42 34.76 348
  43 19.93 199
  50 1.83 18
  51 2.68 27
  52 1.11 11
  53 5.64 56
  54 4.44 44
  55 78.14 781
  56 51.66 517
  57 3.6 36
  58 3.48 35
  67 4.85 49
  68 99.99 999
  69 29.97 300
  70 11.96 120
  71 1.69 17
  79 2.95 30
  81 1.02 10
  83 13.99 140
  84 38.4 384
  85 2.39 24
  94 3.16 32
  97 7.2 72
  112 44.2 442
  113 3.55 36
//