ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005198
RECORD_TITLE: BUTYL 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$NAME: BUTYL CAPRYLATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₂₄O₂
CH$EXACT_MASS: 200.17763
CH$SMILES: CCCCCCCC(=O)OCCCC
CH$IUPAC: InChI=1S/C12H24O2/c1-3-5-7-8-9-10-12(13)14-11-6-4-2/h3-11H2,1-2H3
CH$LINK: INCHIKEY PSXNDMJWRZYVTM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0060432

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$SPLASH: splash10-0udi-0190000000-e0ec979fdac70d98cc8a
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  127 4.31 43
  143 1.11 11
  145 8.4 84
  199 1.64 16
  200 0.92 9
  201 99.99 999
  202 13.47 135
  203 1.35 14
//