MassBank Record: KO000157



 4-Acetylbutyric acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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 //