ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009180
RECORD_TITLE: ISOVALERIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SODA AROMATIC CO., LTD.
LICENSE: CC BY-NC-SA

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$LINK: INCHIKEY GWYFCOCPABKNJV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5029182

AC$INSTRUMENT: HITACHI M-80B
AC$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$SPLASH: splash10-03dl-9000000000-43967f1315b6b575f330
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  14 1.12 11
  15 2.94 29
  26 1.55 16
  27 24.26 243
  29 6.92 69
  31 2.56 26
  37 1.24 12
  38 2.09 21
  39 22.97 230
  40 2.77 28
  41 37.83 378
  42 9.64 96
  43 33.45 335
  44 1.21 12
  45 18.61 186
  55 2.23 22
  56 2.84 28
  57 2.51 25
  59 3.29 33
  60 99.99 999
  61 4.73 47
  69 3.48 35
  74 1.15 12
  85 1.09 11
  87 15.29 153
//