ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009731
RECORD_TITLE: BENZOIC ACID HEXYL 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$NAME: BENZOIC ACID HEXYL ESTER
CH$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: 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$SPLASH: splash10-05fr-3900000000-c9118a2ac789e99690dd
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  41 1.74 17
  42 6.09 61
  43 4.9 49
  55 6.71 67
  56 19.45 195
  57 1.15 12
  69 7.28 73
  77 10.15 102
  78 1.14 11
  79 4.65 47
  83 1.05 11
  84 16.85 169
  85 1.17 12
  105 60.45 605
  106 5.23 52
  122 14.49 145
  123 99.99 999
  124 7.82 78
  206 1.72 17
  207 0.43 4
//