ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009190
RECORD_TITLE: HEPTANOIC 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$NAME: HEPTANOIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₁₄O₂
CH$EXACT_MASS: 130.09938
CH$SMILES: CCCCCCC(O)=O
CH$IUPAC: InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)
CH$LINK: INCHIKEY MNWFXJYAOYHMED-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2021600

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$SPLASH: splash10-03kc-9000000000-ebeb37b8d3c0ca55826d
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  15 1.42 14
  26 1.79 18
  27 19.55 196
  28 2.93 29
  29 16.31 163
  31 2.15 22
  39 9.77 98
  40 2.05 21
  41 30.56 306
  42 6.67 67
  43 26.4 264
  45 10.51 105
  53 1.95 20
  54 1.05 11
  55 17.05 171
  56 3.53 35
  57 2.55 26
  59 3.28 33
  60 99.99 999
  61 9.58 96
  68 1.9 19
  69 3.89 39
  70 12.84 128
  71 11.21 112
  73 48.16 482
  74 4.89 49
  83 2.57 26
  84 3.19 32
  87 19.87 199
  88 1.45 15
  101 5.22 52
//