ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008363
RECORD_TITLE: METHYL-CYCLOPENTENOLONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SODA AROMATIC CO., LTD.
LICENSE: CC BY-NC-SA

CH$NAME: METHYL-CYCLOPENTENOLONE
CH$NAME: 3-METHYLCYCLOPENTANE-1,2-DIONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₈O₂
CH$EXACT_MASS: 112.05243
CH$SMILES: CC(C1)C(=O)C(=O)C1
CH$IUPAC: InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h4H,2-3H2,1H3
CH$LINK: INCHIKEY OACYKCIZDVVNJL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3047716

AC$INSTRUMENT: HITACHI M-80B
AC$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$SPLASH: splash10-090u-9100000000-c6c4c4dbdc254a0bd933
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  15 5.19 52
  25 1.02 10
  26 9.52 95
  27 38.33 383
  28 8.66 87
  29 18.93 189
  30 1.2 12
  31 3.02 30
  37 3.35 34
  38 6.28 63
  39 40.85 409
  40 5.35 54
  41 53.88 539
  42 21.45 215
  43 39.35 394
  44 5.63 56
  45 1.25 13
  49 1.85 19
  50 7.55 76
  51 7.54 75
  52 3.63 36
  53 12.05 121
  54 5.64 56
  55 55.94 559
  56 33.37 334
  57 5.2 52
  63 1.23 12
  65 4.03 40
  66 8.39 84
  67 2.36 24
  68 1.15 12
  69 56.32 563
  70 5.61 56
  71 3.01 30
  81 1.15 12
  82 1.94 19
  83 31.42 314
  84 28.09 281
  85 1.36 14
  95 1.21 12
  97 7.4 74
  111 4.24 42
  112 99.99 999
  113 6.3 63
//