MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005637

2,5-HEXANEDIONE; EI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005637
RECORD_TITLE: 2,5-HEXANEDIONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HASHIMOTO K, KYOTO COLLEGE OF PHARMACY
LICENSE: CC BY-NC-SA

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CH$NAME: 2,5-HEXANEDIONE
CH$NAME: ACETONYLACETONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₁₀O₂
CH$EXACT_MASS: 114.06808
CH$SMILES: CC(=O)CCC(C)=O
CH$IUPAC: InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3
CH$LINK: INCHIKEY OJVAMHKKJGICOG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8030138

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AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV

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MS$FOCUSED_ION: ION_TYPE [M]+*

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PK$SPLASH: splash10-0006-9000000000-4ffe73bc51ac023fa951
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  27 1.21 12
  29 2.44 24
  41 2.51 25
  42 1 10
  43 99.99 999
  44 3.87 39
  45 1.12 11
  53 1.02 10
  55 1.06 11
  57 7.82 78
  71 19.46 195
  72 4.6 46
  99 29.63 296
  100 1 10
  114 5.3 53
//