MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005218

METHYL ISOVALERATE; CI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005218
RECORD_TITLE: METHYL ISOVALERATE; CI-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

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CH$NAME: METHYL ISOVALERATE
CH$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

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AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE

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PK$SPLASH: splash10-014i-1900000000-73589b5b124cd5952eb4
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  75 1.44 14
  85 6.23 62
  86 1.58 16
  97 1.84 18
  99 2.91 29
  101 4.74 47
  113 2.81 28
  115 4.74 47
  117 99.99 999
  118 6.76 68
//