MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005984

ACETOACETIC ACID METHYL ESTER; CI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005984
RECORD_TITLE: ACETOACETIC ACID METHYL 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

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CH$NAME: ACETOACETIC ACID METHYL ESTER
CH$NAME: METHYL ACETOACETATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₈O₃
CH$EXACT_MASS: 116.04734
CH$SMILES: COC(=O)CC(C)=O
CH$IUPAC: InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3
CH$LINK: INCHIKEY WRQNANDWMGAFTP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9026716

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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

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PK$SPLASH: splash10-00kr-9300000000-7a638e147c3997a85598
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  67 2.21 22
  68 1.62 16
  69 20.75 208
  74 22 220
  75 5.62 56
  84 11.89 119
  85 99.99 999
  86 14.38 144
  87 2.17 22
  88 29.58 296
  89 1.71 17
  101 21.55 216
  116 43.95 440
  117 24.23 242
//