ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009188
RECORD_TITLE: 4-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$NAME: 4-METHYLVALERIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₁₂O₂
CH$EXACT_MASS: 116.08373
CH$SMILES: CC(C)CCC(O)=O
CH$IUPAC: InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
CH$LINK: INCHIKEY FGKJLKRYENPLQH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8060951

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$SPLASH: splash10-0abc-9000000000-9da80434be2ce0d86913
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  15 4.48 45
  26 3.63 36
  27 39.74 397
  28 2.09 21
  29 25.72 257
  30 3.56 36
  31 4.35 44
  38 2.42 24
  39 29.6 296
  40 1.16 12
  41 58.4 584
  42 13.53 135
  43 56.02 560
  44 2.26 23
  45 22.1 221
  50 2.08 21
  51 2.49 25
  53 4.74 47
  54 1.43 14
  55 57.06 571
  56 15.46 155
  57 99.99 999
  58 4.27 43
  59 16.33 163
  60 33.65 337
  61 2.02 20
  69 4.21 42
  70 3.46 35
  73 57.04 570
  74 62.33 623
  75 5.09 51
  83 15.2 152
  87 5.2 52
  97 1.23 12
  101 3.9 39
//