MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP004262

3-METHYLBUTANOIC ACID; EI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004262
RECORD_TITLE: 3-METHYLBUTANOIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA

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CH$NAME: 3-METHYLBUTANOIC ACID
CH$NAME: ISOVALERIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₁₀O₂
CH$EXACT_MASS: 102.06808
CH$SMILES: CC(C)CC(O)=O
CH$IUPAC: InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
CH$LINK: CAS 503-74-2
CH$LINK: INCHIKEY GWYFCOCPABKNJV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5029182

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AC$INSTRUMENT: HITACHI RMU-7M
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

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MS$FOCUSED_ION: ION_TYPE [M]+*

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PK$SPLASH: splash10-03dl-9000000000-9e19eb5f5137b78591df
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  15 1.34 13
  26 1.21 12
  27 13.96 140
  28 3.8 38
  29 7.18 72
  31 1.34 13
  38 1.21 12
  39 11.14 111
  40 2.01 20
  41 35.91 359
  42 10.13 101
  43 45.57 456
  44 6.31 63
  45 18.99 190
  53 1.01 10
  55 2.68 27
  56 3.02 30
  57 2.42 24
  59 2.89 29
  60 99.99 999
  61 6.38 64
  69 8.72 87
  84 4.7 47
  85 1.34 13
  87 12.08 121
//