ACCESSION: JP005303
RECORD_TITLE: HEXANOIC ACID ETHYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: HEXANOIC ACID ETHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₆O₂
CH$EXACT_MASS: 144.11503
CH$SMILES: CCCCCC(=O)OCC
CH$IUPAC: InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3
CH$LINK: INCHIKEY SHZIWNPUGXLXDT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3021980

AC$INSTRUMENT: HITACHI RMU-6M
AC$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$SPLASH: splash10-01rl-9000000000-c4a428f4af3678af55b5
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  15 2.21 22
  26 2.12 21
  27 25.59 256
  28 6.92 69
  29 50.02 500
  30 1.34 13
  31 1.73 17
  39 10.1 101
  40 2.02 20
  41 24.43 244
  42 10.19 102
  43 57.19 572
  44 1.92 19
  45 16.45 165
  53 1.63 16
  55 11.25 113
  56 2.59 26
  57 1.73 17
  59 1.25 13
  60 36.08 361
  61 22.22 222
  69 5 50
  70 19.14 191
  71 22.7 227
  72 1.34 13
  73 19.53 195
  74 3.31 33
  87 5.58 56
  88 99.99 999
  89 5.58 56
  97 1.92 19
  98 1.34 13
  99 48.25 483
  100 3.27 33
  101 23.67 237
  102 2.98 30
  115 7.21 72
  117 4.71 47
  144 2.88 29
//