ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008551
RECORD_TITLE: ACETOL ACETATE; 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$NAME: ACETOL ACETATE
CH$NAME: ACETYLMETHYL ACETATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₈O₃
CH$EXACT_MASS: 116.04734
CH$SMILES: CC(=O)COC(C)=O
CH$IUPAC: InChI=1S/C5H8O3/c1-4(6)3-8-5(2)7/h3H2,1-2H3
CH$LINK: INCHIKEY DBERHVIZRVGDFO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3060459

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$SPLASH: splash10-0006-9000000000-081dd10fc4cec8f7a8d2
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  14 1.22 12
  15 7.58 76
  18 1.3 13
  27 2.31 23
  29 3.53 35
  42 5.93 59
  43 99.99 999
  44 2.34 23
  73 3.68 37
  74 1.09 11
  86 9.15 92
  116 5.08 51
//