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MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001766

1,2-BENZENEDICARBOXYLIC ACID DIBENZYL ESTER; CI-B; MS

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

ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001766
RECORD_TITLE: 1,2-BENZENEDICARBOXYLIC ACID DIBENZYL ESTER; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA

CH$NAME: 1,2-BENZENEDICARBOXYLIC ACID DIBENZYL ESTER
CH$NAME: DIBENZYL PHTHALATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H18O4
CH$EXACT_MASS: 346.12051
CH$SMILES: c(c3)ccc(c3)COC(=O)c(c2)c(ccc2)C(=O)OCc(c1)cccc1
CH$IUPAC: InChI=1S/C22H18O4/c23-21(25-15-17-9-3-1-4-10-17)19-13-7-8-14-20(19)22(24)26-16-18-11-5-2-6-12-18/h1-14H,15-16H2
CH$LINK: INCHIKEY UCVPKAZCQPRWAY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80870581

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE

PK$SPLASH: splash10-0007-8913000000-3aabc8680e281642ef60
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  67 0.39 4
  69 0.67 7
  79 1.14 11
  91 99.99 999
  92 10.92 109
  93 0.74 7
  105 1.02 10
  107 21.76 218
  108 1.5 15
  131 2.8 28
  133 4.58 46
  149 30.33 303
  150 2.61 26
  167 10.52 105
  168 0.44 4
  169 5.16 52
  170 0.48 5
  179 0.7 7
  181 35.07 351
  182 5.39 54
  199 0.73 7
  239 10.1 101
  240 1.5 15
  257 1.88 19
  271 0.6 6
  347 34.08 341
  348 11.53 115
  349 1.73 17
//

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