MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002576

ACETYLACETONE; EI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002576
RECORD_TITLE: ACETYLACETONE; EI-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$NAME: ACETYLACETONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₈O₂
CH$EXACT_MASS: 100.05243
CH$SMILES: CC(=O)CC(C)=O
CH$IUPAC: InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3
CH$LINK: INCHIKEY YRKCREAYFQTBPV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4021979

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AC$INSTRUMENT: HITACHI RMU-6M
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

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MS$FOCUSED_ION: ION_TYPE [M]+*

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PK$SPLASH: splash10-000f-9100000000-339a18cfa2c9fef9fc0e
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  14 1.96 20
  15 9.86 99
  26 2.4 24
  27 7.79 78
  28 1.19 12
  29 5.1 51
  31 4.42 44
  37 1.06 11
  38 1.84 18
  39 5.98 60
  40 1.08 11
  41 6.7 67
  42 6.7 67
  43 99.99 999
  44 2.39 24
  55 2.17 22
  58 3.18 32
  69 1.29 13
  72 3.42 34
  85 50.68 507
  86 2.35 24
  100 34.5 345
  101 2.15 22
//