ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009204
RECORD_TITLE: 2-ETHYLHEXANOIC 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$NAME: 2-ETHYLHEXANOIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₆O₂
CH$EXACT_MASS: 144.11503
CH$SMILES: CCCCC(CC)C(O)=O
CH$IUPAC: InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
CH$LINK: COMPTOX DTXSID9025293
CH$LINK: INCHIKEY OBETXYAYXDNJHR-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:8697

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$SPLASH: splash10-0079-9000000000-ad0258cbd5d18520beb9
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  15 1.59 16
  26 1.8 18
  27 32.5 325
  28 2.52 25
  29 33.8 338
  31 1.81 18
  39 20.73 207
  40 2.64 26
  41 46.45 465
  42 6.34 63
  43 21.91 219
  45 12.04 120
  51 1.18 12
  53 3.42 34
  54 1.14 11
  55 20.53 205
  56 4.25 43
  57 32.23 322
  58 1.32 13
  59 2.32 23
  60 1.95 20
  67 1.17 12
  68 1.18 12
  69 5.82 58
  70 2.8 28
  71 1.09 11
  73 96.53 965
  74 4.19 42
  83 1.61 16
  86 1.17 12
  87 19.69 197
  88 99.99 999
  89 3.87 39
  97 1.04 10
  101 16.15 162
  102 1.06 11
  115 8.42 84
  116 14.16 142
  117 1.02 10
//