MassBank Record: KO000156



 4-Acetylbutyric acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000156
RECORD_TITLE: 4-Acetylbutyric acid; LC-ESI-QQ; MS2; CE:10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 129 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-0900000000-520768ea37d3f03e5725 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 56.900 1029704.0 4 59.100 9920802.0 39 68.700 69307.0 1 71.200 2559408.5 10 83.100 69307.0 1 85.100 11603972.0 46 111.200 3940598.0 16 127.400 49505.0 1 128.500 14193083.5 56 129.000 253520055.5 999 147.400 34653.5 1 //