ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000042
RECORD_TITLE: TERTBUTYL BENZOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA

CH$NAME: TERTBUTYL BENZOATE
CH$NAME: BENZOIC ACID TERTBUTYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₄O₂
CH$EXACT_MASS: 178.09938
CH$SMILES: CC(C)(C)OC(=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C11H14O2/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3
CH$LINK: INCHIKEY LYDRKKWPKKEMNZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50228111

AC$INSTRUMENT: HITACHI RMU-7M
AC$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$SPLASH: splash10-0a4i-9700000000-d4ff41df8e7fc8ada097
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  27 3.89 39
  29 9.89 99
  39 7.14 71
  41 19.34 193
  43 2.95 30
  50 5.36 54
  51 17.08 171
  55 1.62 16
  56 28.15 282
  57 66.44 664
  58 2.56 26
  76 2.36 24
  77 40.11 401
  78 5.41 54
  79 5.9 59
  105 99.99 999
  106 7.28 73
  122 6.99 70
  123 59.1 591
  124 4.18 42
//