MassBank Record: JP002466



 METHYL 4,4-DIMETHYL-8-OXO-1ALPHA,5ALPHA-BICYCLO(3.3.0)OCTANE-2BETA-CARBOXYLATE; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JP002466
RECORD_TITLE: METHYL 4,4-DIMETHYL-8-OXO-1ALPHA,5ALPHA-BICYCLO(3.3.0)OCTANE-2BETA-CARBOXYLATE; 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$NAME: METHYL 4,4-DIMETHYL-8-OXO-1ALPHA,5ALPHA-BICYCLO(3.3.0)OCTANE-2BETA-CARBOXYLATE CH$COMPOUND_CLASS: N/A CH$FORMULA: C12H18O3 CH$EXACT_MASS: 210.12559 CH$SMILES: COC(=O)C(C1)C([H])(C(=O)2)C([H])(CC2)C(C)(C)1 CH$IUPAC: InChI=1S/C12H18O3/c1-12(2)6-7(11(14)15-3)10-8(12)4-5-9(10)13/h7-8,10H,4-6H2,1-3H3/t7-,8-,10-/m0/s1
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$SPLASH: splash10-004i-0900000000-bc24d23f67ef53b88036 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 18 3.1 31 22 2.6 26 94 2.6 26 96 0.44 4 109 6.4 64 110 3.9 39 122 33.4 334 123 1.16 12 124 2.8 28 128 11.6 116 135 4.1 41 150 1.8 18 151 2.1 21 154 14.9 149 167 2.1 21 178 99.99 999 179 16.2 162 182 14.9 149 195 3.6 36 210 21.1 211 //