ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002198
RECORD_TITLE: 3,4-DIMETHYLBENZOIC ACID METHYL 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$NAME: 3,4-DIMETHYLBENZOIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₂O₂
CH$EXACT_MASS: 164.08373
CH$SMILES: COC(=O)c(c1)cc(C)c(C)c1
CH$IUPAC: InChI=1S/C10H12O2/c1-7-4-5-9(6-8(7)2)10(11)12-3/h4-6H,1-3H3
CH$LINK: INCHIKEY PTSSKYUSCIALKU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10334489

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$SPLASH: splash10-001i-2900000000-d222e838dbdc3d456eb1
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  44 3.2 32
  45 1.3 13
  51 6.8 68
  52 0.13 1
  53 1.8 18
  59 1.8 18
  62 1.8 18
  63 0.22 2
  64 1.8 18
  65 3.2 32
  66 2.7 27
  68 0.13 1
  75 0.9 9
  77 11 110
  78 3.2 32
  79 1.19 12
  82 0.9 9
  89 2.2 22
  91 1.3 13
  92 0.18 2
  98 1.3 13
  102 1.8 18
  103 6.8 68
  104 0.18 2
  105 35.3 353
  106 3.2 32
  107 0.9 9
  120 0.13 1
  123 0.9 9
  125 0.9 9
  133 99.99 999
  134 0.91 9
  135 2.2 22
  139 0.9 9
  149 0.9 9
  157 0.09 1
  163 1.8 18
  164 29.8 298
  165 3.2 32
  181 0.9 9
//