MassBank Record: JP002441



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

ACCESSION: 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
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 //