MassBank MassBank Search Contents Download

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)

ACCESSION: JP002650
RECORD_TITLE: HEPTANE-4,4-DICARBOXYLIC ACID DIMETHYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, 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$LINK: INCHIKEY ZFMAHACGDXIMSE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80343366

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
//

system version 2.1.10
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium