ACCESSION: MSBNK-Keio_Univ-KO000157
RECORD_TITLE: 4-Acetylbutyric acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A092

CH$NAME: 4-Acetylbutyrate
CH$NAME: 5-Oxohexanoic acid
CH$NAME: 4-Acetylbutyric acid
CH$NAME: 5-Oxohexanoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₁₀O₃
CH$EXACT_MASS: 130.06299
CH$SMILES: CC(=O)CCCC(O)=O
CH$IUPAC: InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)
CH$LINK: CAS 3128-06-1
CH$LINK: CHEBI 15888
CH$LINK: KEGG C02129
CH$LINK: NIKKAJI J56.059F
CH$LINK: PUBCHEM SID:5208
CH$LINK: INCHIKEY MGTZCLMLSSAXLD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9062855

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 129
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-9100000000-10145e0490349e77ae3e
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  41.000 445545.0 15
  57.000 24802005.0 819
  59.100 30262406.5 999
  68.900 371287.5 12
  70.900 2797032.5 92
  81.400 49505.0 2
  82.900 425743.0 14
  85.100 7574265.0 250
  111.200 2544557.0 84
  128.500 400990.5 13
  129.100 10193079.5 336
//