ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002441
RECORD_TITLE: 4,4-DIMETHYL-8-OXO-1ALPHA,5ALPHA-BICYCLO(3.3.0)OCTANE-2BETA-CARBOXYLIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: ITO S, DEPT. OF CHEM., TOHOKU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: 4,4-DIMETHYL-8-OXO-1ALPHA,5ALPHA-BICYCLO(3.3.0)OCTANE-2BETA-CARBOXYLIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H16O3
CH$EXACT_MASS: 196.10994
CH$SMILES: OC(=O)C(C1)C([H])(C(=O)2)C([H])(CC2)C(C)(C)1
CH$IUPAC: InChI=1S/C11H16O3/c1-11(2)5-6(10(13)14)9-7(11)3-4-8(9)12/h6-7,9H,3-5H2,1-2H3,(H,13,14)/t6-,7-,9-/m0/s1
CH$LINK: INCHIKEY VNKZYSGDHSDEJM-ZKWXMUAHSA-N
AC$INSTRUMENT: HITACHI M-52
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 13.5 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0002-6900000000-95cb29bd2eb34e0bbbe1
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  81 3.2 32
  82 2.2 22
  83 3.9 39
  84 0.31 3
  93 3.1 31
  94 6.3 63
  95 11.5 115
  96 99.99 999
  97 15.6 156
  108 15.7 157
  109 14.9 149
  110 0.88 9
  114 14.1 141
  119 2.3 23
  123 5.5 55
  124 1.21 12
  125 17.1 171
  134 3.9 39
  135 5.5 55
  137 0.94 9
  140 6.1 61
  150 10.1 101
  151 2.5 25
  152 1.8 18
  153 36.6 366
  154 2.5 25
  168 21.9 219
  169 0.23 2
  178 34 340
  181 5.1 51
  196 12.9 129
//
