MassBank MassBank Search Contents Download

MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP001770

1,2-BENZENEDICARBOXYLIC ACID BENZYL METHYLESTER; CI-B; MS

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

ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001770
RECORD_TITLE: 1,2-BENZENEDICARBOXYLIC ACID BENZYL METHYLESTER; 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$NAME: 1,2-BENZENEDICARBOXYLIC ACID BENZYL METHYLESTER
CH$NAME: METHYLBENZYL PHTHALATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H14O4
CH$EXACT_MASS: 270.08921
CH$SMILES: COC(=O)c(c2)c(ccc2)C(=O)OCc(c1)cccc1
CH$IUPAC: InChI=1S/C16H14O4/c1-19-15(17)13-9-5-6-10-14(13)16(18)20-11-12-7-3-2-4-8-12/h2-10H,11H2,1H3
CH$LINK: INCHIKEY AKKMBTJVARDPMB-UHFFFAOYSA-N

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$SPLASH: splash10-03dl-4940000000-cec67e46a6034e34d550
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  69 1.03 10
  71 2.11 21
  81 2.48 25
  91 60.15 602
  92 4.13 41
  131 1.23 12
  133 1.73 17
  149 10.07 101
  163 99.99 999
  164 20.03 200
  165 1.42 14
  181 3.12 31
  239 2.17 22
  271 58.41 584
  272 9.82 98
  273 0.56 6
//

system version 2.2.5
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo