ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005194
RECORD_TITLE: ISOPROPYL CAPROATE; CI-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$NAME: ISOPROPYL CAPROATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₈O₂
CH$EXACT_MASS: 158.13068
CH$SMILES: CCCCCC(=O)OC(C)C
CH$IUPAC: InChI=1S/C9H18O2/c1-4-5-6-7-9(10)11-8(2)3/h8H,4-7H2,1-3H3
CH$LINK: INCHIKEY JSHDAORXSNJOBA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90177674

AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE

PK$SPLASH: splash10-066r-1900000000-1bae1a9aaa35c1c745c0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  87 1.05 11
  97 1.96 20
  99 27.59 276
  100 1.73 17
  102 4.12 41
  115 7.16 72
  116 2.7 27
  117 99.99 999
  118 6.52 65
  157 2.02 20
  159 82.67 827
  160 7.7 77
//