ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008020
RECORD_TITLE: 1,4-CYCLOHEXANDIONE MONO-2,2-DIMETHYLTRIMETHYLENE ACETAL; 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$NAME: 1,4-CYCLOHEXANDIONE MONO-2,2-DIMETHYLTRIMETHYLENE ACETAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H18O3
CH$EXACT_MASS: 198.12559
CH$SMILES: O=C(C2)CCC(C2)(O1)OCC(C)(C)C1
CH$IUPAC: InChI=1S/C11H18O3/c1-10(2)7-13-11(14-8-10)5-3-9(12)4-6-11/h3-8H2,1-2H3
CH$LINK: INCHIKEY COKVDTKAWIFNTH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10219262
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$SPLASH: splash10-052f-9400000000-9146e716b0e3bb7e4bfb
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  39 8.25 83
  40 2.02 20
  41 34.52 345
  42 4.73 47
  43 7.08 71
  45 2.98 30
  53 3.1 31
  55 55.34 553
  56 90.75 908
  57 23.62 236
  58 2.09 21
  67 4.34 43
  68 2.19 22
  69 77.94 779
  70 7.73 77
  71 9.44 94
  74 4.07 41
  83 2.96 30
  84 2.31 23
  85 0.32 3
  111 3.28 33
  112 4.36 44
  113 12.06 121
  128 3.35 34
  141 99.99 999
  142 27.42 274
  143 22.41 224
  144 2.03 20
  198 2.15 22
//
