ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005298
RECORD_TITLE: METHYL ISOVALERATE; 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$NAME: METHYL ISOVALERATE
CH$NAME: 3-METHYLBUTANOIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₁₂O₂
CH$EXACT_MASS: 116.08373
CH$SMILES: COC(=O)CC(C)C
CH$IUPAC: InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3
CH$LINK: INCHIKEY OQAGVSWESNCJJT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5060300

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$SPLASH: splash10-00dl-9000000000-7f5aff59c48fa693bf95
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  15 15.99 160
  27 11.24 112
  28 2.14 21
  29 16.34 163
  31 2.9 29
  38 1.16 12
  39 12.79 128
  40 2.08 21
  41 27.59 276
  42 5.21 52
  43 34.68 347
  44 1.97 20
  45 1.16 12
  53 1.16 12
  55 3.24 32
  56 4.29 43
  57 25.76 258
  58 1.16 12
  59 20.62 206
  69 4.98 50
  73 2.89 29
  74 99.99 999
  75 4.06 41
  85 30.25 303
  86 1.74 17
  101 13.67 137
  116 2.89 29
//