ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002203
RECORD_TITLE: 4-TERT-BUTYLBENZOIC 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$NAME: 4-TERT-BUTYLBENZOIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₆O₂
CH$EXACT_MASS: 192.11503
CH$SMILES: COC(=O)c(c1)ccc(c1)C(C)(C)C
CH$IUPAC: InChI=1S/C12H16O2/c1-12(2,3)10-7-5-9(6-8-10)11(13)14-4/h5-8H,1-4H3
CH$LINK: INCHIKEY UPIJOAFHOIWPLT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10885360

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$SPLASH: splash10-004i-2900000000-9a3ca45e21a73221aa29
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  44 1.1 11
  45 1.9 19
  50 2.2 22
  51 0.53 5
  55 1.9 19
  57 1.1 11
  58 3.4 34
  59 0.8 8
  63 1.5 15
  64 1.1 11
  65 2.6 26
  72 0.19 2
  77 5.3 53
  78 1.9 19
  80 1.9 19
  90 0.3 3
  91 13.3 133
  92 1.1 11
  93 6.4 64
  102 0.26 3
  103 2.2 22
  104 2.2 22
  105 16 160
  106 0.26 3
  107 1.1 11
  110 1.1 11
  115 5.7 57
  116 0.3 3
  117 7.6 76
  118 4.9 49
  119 2.2 22
  121 0.22 2
  122 1.9 19
  132 1.5 15
  133 1.5 15
  135 0.22 2
  145 3.8 38
  146 3.8 38
  149 22.1 221
  150 0.11 1
  151 1.1 11
  161 8 80
  162 1.5 15
  177 99.99 999
  178 11.8 118
  179 2.2 22
  191 1.5 15
  192 1.6 16
  193 3.4 34
  203 1.1 11
  276 1.5 15
//