ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005939
RECORD_TITLE: PROPYLENEGLYCOL DIACETATE; 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$NAME: PROPYLENEGLYCOL DIACETATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₁₂O₄
CH$EXACT_MASS: 160.07356
CH$SMILES: CC(=O)OCC(C)OC(C)=O
CH$IUPAC: InChI=1S/C7H12O4/c1-5(11-7(3)9)4-10-6(2)8/h5H,4H2,1-3H3
CH$LINK: INCHIKEY MLHOXUWWKVQEJB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9044827

AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 100 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE

PK$SPLASH: splash10-0udi-3900000000-b77b2b71ec78694c3e8d
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  73 6.87 69
  74 7.46 75
  75 2.09 21
  86 18.39 184
  87 37.58 376
  88 2.83 28
  100 24.13 241
  101 99.99 999
  102 5.11 51
  103 7.75 78
  116 21.29 213
  117 12.73 127
  118 1.98 20
  119 2.39 24
//