ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010752
RECORD_TITLE: ETHYL MANDELATE; 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$NAME: ETHYL MANDELATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₂O₃
CH$EXACT_MASS: 180.07864
CH$SMILES: CCOC(=O)C(O)c(c1)cccc1
CH$IUPAC: InChI=1S/C10H12O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3
CH$LINK: INCHIKEY SAXHIDRUJXPDOD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6057829

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$SPLASH: splash10-0a6r-8900000000-68d023b77541f70740df
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  27 6.4 64
  28 1.1 11
  29 10.4 104
  31 0.25 3
  38 1.1 11
  39 3.2 32
  45 1.4 14
  50 0.25 3
  51 8.6 86
  52 2.5 25
  53 2.1 21
  56 0.14 1
  57 1.1 11
  63 1.4 14
  77 23.9 239
  78 0.43 4
  79 43.9 439
  80 2.9 29
  89 1.1 11
  90 0.11 1
  105 7.5 75
  106 1.8 18
  107 99.99 999
  108 0.86 9
  180 8.2 82
  181 1.1 11
//