ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002227
RECORD_TITLE: PHENYLSUCCINIC 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$NAME: PHENYLSUCCINIC ACID DIMETHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₄O₄
CH$EXACT_MASS: 222.08921
CH$SMILES: COC(=O)CC(C(=O)OC)c(c1)cccc1
CH$IUPAC: InChI=1S/C12H14O4/c1-15-11(13)8-10(12(14)16-2)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3
CH$LINK: INCHIKEY CGVIBFZHFCVINR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60342554

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$SPLASH: splash10-0fk9-2900000000-ed82043c01aeffb821cc
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  50 2.2 22
  51 11.2 112
  52 6.7 67
  53 0.22 2
  59 2.2 22
  63 2.2 22
  66 3.3 33
  67 0.11 1
  75 4.4 44
  76 5.6 56
  77 17.9 179
  78 1.12 11
  79 7.8 78
  89 4.4 44
  90 2.2 22
  91 1.46 15
  93 2.2 22
  94 1.1 11
  96 2.2 22
  102 0.56 6
  103 37 370
  104 23.5 235
  105 2.2 22
  115 0.11 1
  116 1.1 11
  117 7.8 78
  118 2.2 22
  121 99.99 999
  122 10.1 101
  131 15.7 157
  132 11.2 112
  133 0.33 3
  139 4.4 44
  140 1.1 11
  141 1.1 11
  142 0.22 2
  147 1.1 11
  149 3.3 33
  155 1.1 11
  162 8.31 83
  163 24.7 247
  164 3.3 33
  167 1.1 11
  190 6.17 62
  191 15.7 157
  192 1.1 11
//