ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010872
RECORD_TITLE: 4-METHYLPHENYL HEXANOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SODA AROMATIC CO., LTD.
LICENSE: CC BY-NC-SA

CH$NAME: 4-METHYLPHENYL HEXANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₈O₂
CH$EXACT_MASS: 206.13068
CH$SMILES: CCCCCC(=O)Oc(c1)ccc(C)c1
CH$IUPAC: InChI=1S/C13H18O2/c1-3-4-5-6-13(14)15-12-9-7-11(2)8-10-12/h7-10H,3-6H2,1-2H3
CH$LINK: INCHIKEY CUKVJQWRXQTFRF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9071185

AC$INSTRUMENT: HITACHI M-80B
AC$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$SPLASH: splash10-0a4i-8900000000-11bfd53cea4319d35b7e
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  27 6.9 69
  29 6.8 68
  39 5.1 51
  41 8.7 87
  42 2.2 22
  43 27.7 277
  51 2.1 21
  52 1.6 16
  53 1.9 19
  55 5.1 51
  65 2.1 21
  71 9.8 98
  77 8.6 86
  78 2.8 28
  79 4.2 42
  80 1.4 14
  90 1 10
  91 3.6 36
  99 6.2 62
  107 11.6 116
  108 99.99 999
  109 9.3 93
  206 4.7 47
//