MassBank Record: JP002650



 HEPTANE-4,4-DICARBOXYLIC ACID DIMETHYL ESTER; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JP002650
RECORD_TITLE: HEPTANE-4,4-DICARBOXYLIC ACID DIMETHYL ESTER; EI-B; MS
DATE: 2016.01.19 (2008.10.21, 2011.05.06)
AUTHORS: KOGA MUNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA

CH$NAME: HEPTANE-4,4-DICARBOXYLIC ACID DIMETHYL ESTER CH$COMPOUND_CLASS: N/A CH$FORMULA: C11H20O4 CH$EXACT_MASS: 216.13616 CH$SMILES: CCCC(CCC)(C(=O)OC)C(=O)OC CH$IUPAC: InChI=1S/C11H20O4/c1-5-7-11(8-6-2,9(12)14-3)10(13)15-4/h5-8H2,1-4H3 CH$LINK: INCHIKEY ZFMAHACGDXIMSE-UHFFFAOYSA-N
AC$INSTRUMENT: JEOL JMS-01-SG 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: splash10-06r2-6900000000-a4ab0e98365e99e7ce02 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 44 9.8 98 53 11.9 119 55 81.7 817 56 0.96 10 59 46.4 464 67 13.9 139 69 23.7 237 73 4.36 44 82 7.2 72 83 13.4 134 85 7 70 87 0.87 9 95 17.3 173 97 61.2 612 109 8.3 83 110 3.85 39 113 84.3 843 114 33.8 338 125 7.9 79 127 2.93 29 141 21.6 216 142 24.8 248 143 32.1 321 145 99.99 999 146 22 220 155 11.7 117 156 16.2 162 157 4.17 42 174 50.9 509 185 17.5 175 //