ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002585
RECORD_TITLE: CYCLOOCTANONE; 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$NAME: CYCLOOCTANONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₄O
CH$EXACT_MASS: 126.10447
CH$SMILES: O=C(C1)CCCCCC1
CH$IUPAC: InChI=1S/C8H14O/c9-8-6-4-2-1-3-5-7-8/h1-7H2
CH$LINK: INCHIKEY IIRFCWANHMSDCG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3060114

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$SPLASH: splash10-0537-9000000000-0250ac590e2457da19e3
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  15 3.74 37
  26 4.22 42
  27 42.32 423
  28 20.26 203
  29 29.68 297
  38 2.2 22
  39 39.62 396
  40 8.68 87
  41 85.33 853
  42 75.91 759
  43 15.72 157
  44 1.28 13
  50 1.57 16
  51 3.21 32
  52 1.56 16
  53 8.52 85
  54 10.83 108
  55 70.31 703
  56 40.52 405
  57 6.69 67
  58 6.51 65
  59 1.22 12
  65 1.43 14
  66 1.18 12
  67 20.9 209
  68 17.2 172
  69 25.68 257
  70 21.88 219
  71 7.35 74
  72 1.7 17
  77 1.02 10
  79 4.26 43
  80 3.65 37
  81 2.49 25
  82 48.26 483
  83 38.62 386
  84 49.16 492
  85 3.82 38
  93 5.9 59
  95 1.33 13
  97 24.07 241
  98 99.99 999
  99 6.75 68
  108 1.41 14
  111 9.3 93
  112 1.04 10
  126 31.02 310
  127 3.22 32
//