ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009187
RECORD_TITLE: 3-METHYLVALERIC 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$NAME: 3-METHYLVALERIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H12O2
CH$EXACT_MASS: 116.08373
CH$SMILES: CCC(C)CC(O)=O
CH$IUPAC: InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
CH$LINK: INCHIKEY IGIDLTISMCAULB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20861716
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$SPLASH: splash10-03di-9000000000-8a3d878b35fe05000f4b
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  15 1.13 11
  18 3.19 32
  26 1.2 12
  27 13.89 139
  29 15.18 152
  31 1.87 19
  38 1.03 10
  39 11.4 114
  40 1.74 17
  41 28.68 287
  42 6.87 69
  43 13.07 131
  45 13.87 139
  51 1.13 11
  53 1.72 17
  55 11.97 120
  56 14.78 148
  57 21.27 213
  58 1.5 15
  59 4.3 43
  60 99.99 999
  61 14.21 142
  69 2.72 27
  70 1.28 13
  73 3.87 39
  83 1.79 18
  87 17.14 171
  88 1.08 11
  101 1.31 13
//
