ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009727
RECORD_TITLE: BENZOIC ACID ISOBUTYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HASHIMOTO K, KYOTO COLLEGE OF PHARMACY
LICENSE: CC BY-NC-SA

CH$NAME: BENZOIC ACID ISOBUTYL ESTER
CH$NAME: ISOBUTYL BENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₄O₂
CH$EXACT_MASS: 178.09938
CH$SMILES: CC(C)COC(=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
CH$LINK: INCHIKEY KYZHGEFMXZOSJN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6047074

AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0ab9-2900000000-6e1a394e15c651ec5a8b
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  29 1.37 14
  41 2.92 29
  56 27.84 278
  57 2.03 20
  77 16.28 163
  78 1.38 14
  79 2.54 25
  105 99.99 999
  106 8.28 83
  122 2.78 28
  123 68.92 689
  124 5.5 55
  135 0.81 8
  178 0.2 2
//