ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005197
RECORD_TITLE: ISOBUTYL CAPRYLATE; 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$NAME: ISOBUTYL CAPRYLATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₂₄O₂
CH$EXACT_MASS: 200.17763
CH$SMILES: CCCCCCCC(=O)OCC(C)C
CH$IUPAC: InChI=1S/C12H24O2/c1-4-5-6-7-8-9-12(13)14-10-11(2)3/h11H,4-10H2,1-3H3
CH$LINK: INCHIKEY CFQRBRGFNFRMBD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3063916

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$SPLASH: splash10-0udi-0290000000-931ed1e470eaf230476f
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  127 6.39 64
  143 2.6 26
  144 0.8 8
  145 18.6 186
  146 1.62 16
  185 1.53 15
  199 1.19 12
  200 0.8 8
  201 99.99 999
  202 13.65 137
  203 1.33 13
//