ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006541
RECORD_TITLE: ETHYL HEPTANOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HISAHIRO HAGIWARA, CHEMICAL RESEARCH INSTITUTE OF NON-AQUEOUSSOLUTIONS TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: ETHYL HEPTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₈O₂
CH$EXACT_MASS: 158.13068
CH$SMILES: CCCCCCC(=O)OCC
CH$IUPAC: InChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3
CH$LINK: INCHIKEY TVQGDYNRXLTQAP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1040112

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$SPLASH: splash10-01rf-9100000000-a353a37f3708e92c2326
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  15 1.67 17
  26 2.37 24
  27 33.18 332
  29 54.94 549
  30 1.36 14
  31 1.85 19
  39 14.33 143
  41 40.27 403
  42 12.48 125
  43 61.49 615
  44 1.82 18
  45 15.88 159
  53 2.29 23
  54 1.2 12
  55 21.57 216
  56 7.43 74
  57 9.19 92
  59 1.49 15
  60 36.98 370
  61 23.84 238
  67 1.12 11
  68 1.78 18
  69 8.44 84
  70 18.28 183
  71 1.47 15
  73 24.12 241
  74 3.84 38
  83 4.14 41
  84 5.84 58
  85 9.89 99
  87 6.51 65
  88 99.99 999
  89 6.34 63
  95 1.13 11
  101 27.46 275
  102 2.13 21
  111 1.07 11
  113 31.98 320
  114 1.84 18
  115 12.15 122
  129 1.88 19
  131 1.88 19
  158 1.04 10
//