ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002201
RECORD_TITLE: 3,5-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$NAME: 3,5-DIMETHYLBENZOIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₂O₂
CH$EXACT_MASS: 164.08373
CH$SMILES: COC(=O)c(c1)cc(C)cc(C)1
CH$IUPAC: InChI=1S/C10H12O2/c1-7-4-8(2)6-9(5-7)10(11)12-3/h4-6H,1-3H3
CH$LINK: INCHIKEY PEVXENGLERTHJE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90179774

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$SPLASH: splash10-001i-1900000000-b340f946af909f620519
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  51 5.1 51
  52 3 30
  62 2.5 25
  63 0.25 3
  64 1 10
  65 3 30
  76 3 30
  77 1.49 15
  78 3 30
  79 13.4 134
  80 1.5 15
  89 0.2 2
  90 1 10
  91 1 10
  98 1 10
  102 0.25 3
  103 9.7 97
  104 5.1 51
  105 50 500
  106 0.51 5
  107 2.5 25
  119 2 20
  120 1 10
  121 0.2 2
  123 1 10
  133 99.99 999
  134 11.3 113
  135 0.2 2
  139 1 10
  149 2 20
  150 1 10
  163 0.2 2
  164 39.6 396
  165 6.7 67
//