ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006376
RECORD_TITLE: 2-METHYL-1,3-CYCLOPENTANEDIONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HISAHIRO HAGIWARA, CHEMICAL RESEARCH INSTITUTE OF NON-AQUEOUSSOLUTIONS TOHOKU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: 2-METHYL-1,3-CYCLOPENTANEDIONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H8O2
CH$EXACT_MASS: 112.05243
CH$SMILES: O=C(C1)C(C)C(=O)C1
CH$IUPAC: InChI=1S/C6H8O2/c1-4-5(7)2-3-6(4)8/h4H,2-3H2,1H3
CH$LINK: CAS 765-69-5
CH$LINK: INCHIKEY HXZILEQYFQYQCE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30227309
AC$INSTRUMENT: JEOL JMS-DX-300
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: splash10-0bu0-9200000000-2c67f4d6f117219533ac
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  31 2.83 28
  32 49.87 499
  37 1.18 12
  38 2.19 22
  39 13.13 131
  40 5.78 58
  41 17.88 179
  42 10.27 103
  43 29.36 294
  44 4.83 48
  45 1.7 17
  50 1.89 19
  51 2.66 27
  52 1.97 20
  53 8.79 88
  54 5.75 58
  55 47.3 473
  56 55.92 559
  57 20.13 201
  58 4.51 45
  63 1.24 12
  65 4.29 43
  66 5.01 50
  67 5.77 58
  68 1.25 13
  69 18.78 188
  70 13.41 134
  82 1.09 11
  83 45.83 458
  84 9.04 90
  85 6.45 65
  97 3.56 36
  111 16.57 166
  112 99.99 999
  113 7.78 78
//
