ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009273
RECORD_TITLE: PROPANAL DIISOAMYL ACETAL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SODA AROMATIC CO., LTD.
LICENSE: CC BY-NC-SA

CH$NAME: PROPANAL DIISOAMYL ACETAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₂₈O₂
CH$EXACT_MASS: 216.20893
CH$SMILES: CCC(OCCC(C)C)OCCC(C)C
CH$IUPAC: InChI=1S/C13H28O2/c1-6-13(14-9-7-11(2)3)15-10-8-12(4)5/h11-13H,6-10H2,1-5H3
CH$LINK: INCHIKEY MQOHVHXEZYLDJW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00156298

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$SPLASH: splash10-00di-9000000000-b81106b6a64371445be2
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  27 6.7 67
  28 1.5 15
  29 10.2 102
  31 0.28 3
  39 4.3 43
  41 14.7 147
  42 3.5 35
  43 5.91 59
  44 1.5 15
  55 9.5 95
  56 1.2 12
  57 0.41 4
  58 1.3 13
  59 4.3 43
  69 1 10
  70 0.18 2
  71 99.99 999
  72 5.3 53
  117 1.2 12
  129 2.37 24
  130 1.6 16
  187 6.3 63
//