ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001510
RECORD_TITLE: HEXYL BENZOATE; EI-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$INSTRUMENT: HITACHI RMU-6M
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0bt9-9800000000-a0160de2555213049374
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  27 8.95 90
  28 2.34 23
  29 8.99 90
  39 5.55 56
  40 1.02 10
  41 14.72 147
  42 11.19 112
  43 13.45 135
  50 3.97 40
  51 15.55 156
  52 1.32 13
  53 1.19 12
  54 1.76 18
  55 13.97 140
  56 28.24 282
  57 2.2 22
  67 1.06 11
  69 10 100
  70 1.02 10
  74 1.07 11
  75 1.23 12
  76 3.09 31
  77 49.83 498
  78 4.23 42
  79 7.8 78
  83 1.9 19
  84 20.01 200
  85 1.86 19
  105 99.99 999
  106 8.59 86
  112 16.17 162
  113 93.75 938
  114 7.28 73
  206 2.65 27
//