ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005964
RECORD_TITLE: BUTYL BENZOATE; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: BUTYL BENZOATE
CH$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: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 100 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE

PK$SPLASH: splash10-05fr-2900000000-70e3c3f3b7c026ff6e87
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  74 2.5 25
  76 1.97 20
  77 40.42 404
  78 3.23 32
  79 13.44 134
  80 1.34 13
  104 2.48 25
  105 90.28 903
  106 9.12 91
  107 1.24 12
  122 12.65 127
  123 99.99 999
  124 7.82 78
  135 1.41 14
  178 3.32 33
  179 3.4 34
//