ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009192
RECORD_TITLE: 5-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$NAME: 5-METHYLHEXANOIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₁₄O₂
CH$EXACT_MASS: 130.09938
CH$SMILES: CC(C)CCCC(O)=O
CH$IUPAC: InChI=1S/C7H14O2/c1-6(2)4-3-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
CH$LINK: INCHIKEY MHPUGCYGQWGLJL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8044252

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$SPLASH: splash10-03kl-9000000000-af743c0a8f14eb41ed52
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  15 1.56 16
  26 1.23 12
  27 22.8 228
  28 1.93 19
  29 12.72 127
  31 1.58 16
  38 1.2 12
  39 20.66 207
  40 2.79 28
  41 49.07 491
  42 14.44 144
  43 50.16 502
  44 1.37 14
  45 14.97 150
  53 2.47 25
  55 20.95 210
  56 5.46 55
  57 2.91 29
  60 99.99 999
  61 3.22 32
  67 1.28 13
  68 1.36 14
  69 30.65 307
  70 5.43 54
  71 54.91 549
  72 2.41 24
  73 30.03 300
  74 3.89 39
  83 1.08 11
  87 37.12 371
  88 7.69 77
  89 2.74 27
  94 3.42 34
  97 7.27 73
  115 1.04 10
//