ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005966
RECORD_TITLE: BENZYL 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$NAME: BENZYL BENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₂O₂
CH$EXACT_MASS: 212.08373
CH$SMILES: O=C(OCc(c2)cccc2)c(c1)cccc1
CH$IUPAC: InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
CH$LINK: INCHIKEY SESFRYSPDFLNCH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8029153

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$SPLASH: splash10-0a4i-5910000000-c5210f9077b94a2f81e1
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  77 21.79 218
  78 1.6 16
  79 6.38 64
  89 15.57 156
  90 6.5 65
  91 32.6 326
  92 4 40
  105 99.99 999
  106 11.58 116
  107 4.43 44
  165 6.56 66
  166 2.61 26
  167 4.92 49
  194 7.79 78
  195 1.52 15
  212 20.05 201
  213 4.37 44
//