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MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006094

DIMETHYL DODECANEDIOATE; CI-B; MS

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006094
RECORD_TITLE: DIMETHYL DODECANEDIOATE; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HASHIMOTO K, KYOTO COLLEGE OF PHARMACY
LICENSE: CC BY-NC-SA

CH$NAME: DIMETHYL DODECANEDIOATE
CH$NAME: DODECANEDIOIC ACID DIMETHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H26O4
CH$EXACT_MASS: 258.18311
CH$SMILES: COC(=O)CCCCCCCCCCC(=O)OC
CH$IUPAC: InChI=1S/C14H26O4/c1-17-13(15)11-9-7-5-3-4-6-8-10-12-14(16)18-2/h3-12H2,1-2H3
CH$LINK: INCHIKEY IZMOTZDBVPMOFE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0074390

AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 100 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE

PK$SPLASH: splash10-004i-4290000000-6f327e8ea20d276a4bcb
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  69 11.18 112
  70 1.61 16
  71 1.01 10
  74 11.65 117
  79 1.02 10
  81 4.05 41
  83 4.88 49
  84 7.61 76
  87 3.23 32
  91 2.82 28
  96 1.34 13
  97 3.86 39
  98 13.19 132
  101 1.34 13
  110 1.11 11
  111 3.01 30
  112 5.34 53
  135 2.72 27
  149 1.84 18
  153 5.29 53
  185 4.38 44
  193 6.62 66
  194 2.09 21
  225 4.31 43
  227 99.99 999
  228 14.35 144
  229 2.06 21
  259 16.58 166
  260 3.25 33
//

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