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OCTANOIC ACID ETHYL ESTER; EI-B; MS

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ACCESSION: JP005309
RECORD_TITLE: OCTANOIC 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$NAME: OCTANOIC ACID ETHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H20O2
CH$EXACT_MASS: 172.14633
CH$SMILES: CCCCCCCC(=O)OCC
CH$IUPAC: InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3
CH$LINK: INCHIKEY YYZUSRORWSJGET-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8051542

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$SPLASH: splash10-000l-9200000000-8db5abfa0094ff1f7642
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  31 1.02 10
  39 6.44 64
  40 1.95 20
  41 33.34 333
  42 1.02 10
  43 18.77 188
  45 10.18 102
  53 1.49 15
  54 1.12 11
  55 14.19 142
  56 3.45 35
  57 30.07 301
  58 1.31 13
  59 1.58 16
  60 23.53 235
  61 18.21 182
  67 1.68 17
  69 4.38 44
  70 13.35 134
  71 1.03 10
  73 16.25 163
  74 2.43 24
  82 1.02 10
  83 2.8 28
  84 3.17 32
  87 3.08 31
  88 99.99 999
  89 7.28 73
  97 1.68 17
  98 2.24 22
  101 29.13 291
  102 2.52 25
  109 1.12 11
  115 5.88 59
  125 1.02 10
  127 22.22 222
  128 1.96 20
  129 6.35 64
  143 3.17 32
  145 1.31 13
  172 4.57 46
//