ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008466
RECORD_TITLE: 1-PHENYLETHYL 3-METHYLBUTYRATE; 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$NAME: 1-PHENYLETHYL 3-METHYLBUTYRATE
CH$NAME: METHYL PHENYL CARBINYL ISOVALERATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H18O2
CH$EXACT_MASS: 206.13068
CH$SMILES: CC(C)CC(=O)OC(C)c(c1)cccc1
CH$IUPAC: InChI=1S/C13H18O2/c1-10(2)9-13(14)15-11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3
CH$LINK: INCHIKEY WYWVAOQKWGNZHN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10866598
AC$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: splash10-0pi0-5900000000-3d881535de1381a26949
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  27 7.33 73
  29 6.01 60
  39 7.52 75
  41 12.72 127
  42 3.15 32
  43 8.97 90
  50 2.55 26
  51 8.96 90
  52 1.82 18
  53 1.13 11
  55 1.11 11
  57 26.25 263
  58 1.08 11
  63 1.52 15
  65 1.16 12
  77 22.7 227
  78 11.38 114
  79 12.48 125
  85 19.74 197
  91 1.19 12
  102 1.18 12
  103 11.93 119
  104 59.35 594
  105 99.99 999
  106 9.04 90
  107 3.73 37
  121 4.02 40
  122 67.23 672
  123 6.01 60
  206 7.78 78
//
