ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005965
RECORD_TITLE: HEXYL 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$NAME: HEXYL BENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₈O₂
CH$EXACT_MASS: 206.13068
CH$SMILES: CCCCCCOC(=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C13H18O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
CH$LINK: INCHIKEY UUGLJVMIFJNVFH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9025403

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$SPLASH: splash10-05fr-2900000000-a8607e4d6d2c756ca304
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  76 1.14 11
  77 32.55 326
  78 2.75 28
  79 11.23 112
  84 5.48 55
  85 11.7 117
  104 2.39 24
  105 76.11 761
  106 6.45 65
  122 8.55 86
  123 99.99 999
  124 9.32 93
  163 1.29 13
  206 2.8 28
  207 1.74 17
  208 1.01 10
//