ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005195
RECORD_TITLE: ISOPENTYL 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$NAME: ISOPENTYL CAPRYLATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₂₆O₂
CH$EXACT_MASS: 214.19328
CH$SMILES: CCCCCCCC(=O)OCCC(C)C
CH$IUPAC: InChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3
CH$LINK: INCHIKEY XKWSWANXMRXDES-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7062114

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$SPLASH: splash10-014i-0090000000-50c5d7b2b94014e2f073
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  127 5 50
  143 1.68 17
  145 5.52 55
  185 0.81 8
  213 1.86 19
  215 99.99 999
  216 14.66 147
  217 1.37 14
//