ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005974
RECORD_TITLE: 3-OXOBUTANOIC ACID ETHYL ESTER; 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$NAME: 3-OXOBUTANOIC ACID ETHYL ESTER
CH$NAME: ACETOACETIC ACID ETHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₁₀O₃
CH$EXACT_MASS: 130.06299
CH$SMILES: CCOC(=O)CC(C)=O
CH$IUPAC: InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3
CH$LINK: INCHIKEY XYIBRDXRRQCHLP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2027092

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$SPLASH: splash10-000i-9200000000-d0f54fdbaded925d3619
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  71 1.63 16
  74 6.38 64
  84 12.46 125
  85 99.99 999
  86 4.83 48
  87 12.15 122
  88 50.1 501
  89 2.64 26
  102 15.15 152
  103 10.12 101
  115 2.32 23
  130 11.06 111
  131 6.07 61
//