ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009191
RECORD_TITLE: 2-METHYLHEXANOIC 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$NAME: 2-METHYLHEXANOIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₁₄O₂
CH$EXACT_MASS: 130.09938
CH$SMILES: CCCCC(C)C(O)=O
CH$IUPAC: InChI=1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
CH$LINK: INCHIKEY CVKMFSAVYPAZTQ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9044241

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$SPLASH: splash10-00di-9000000000-6c06450a5157b089542c
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  15 1.23 12
  26 1.43 14
  27 19.45 195
  28 2.93 29
  29 16.64 166
  30 1.95 20
  31 1.2 12
  39 11.91 119
  40 1.78 18
  41 24.86 249
  42 4.08 41
  43 28.42 284
  45 7.22 72
  53 1.78 18
  55 9.8 98
  56 4.9 49
  57 5.32 53
  59 2.05 21
  69 2.29 23
  70 1.27 13
  73 12.37 124
  74 99.99 999
  75 2.78 28
  85 2.24 22
  87 22.2 222
  88 1.3 13
  101 2.62 26
//