ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005665
RECORD_TITLE: METHYL MANDELATE; 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$NAME: METHYL MANDELATE
CH$NAME: MANDELIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₀O₃
CH$EXACT_MASS: 166.06299
CH$SMILES: COC(=O)C(O)c(c1)cccc1
CH$IUPAC: InChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3
CH$LINK: INCHIKEY ITATYELQCJRCCK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30871907

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$SPLASH: splash10-0a4i-5900000000-b1844d6ddbc4b69ddab5
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  29 1.01 10
  77 19.28 193
  79 3.18 32
  80 49.95 500
  81 3.46 35
  105 4.99 50
  106 1.77 18
  107 99.99 999
  108 7.94 79
  166 13.9 139
  167 1.5 15
//