ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005190
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$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE

PK$SPLASH: splash10-004i-0900000000-365eb4d197b093211bc4
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  105 5.68 57
  123 17.64 176
  124 1.41 14
  163 1.51 15
  179 99.99 999
  180 12.51 125
  181 1.26 13
//