MassBank Record: KO001554



 4-Oxohexanoic 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: KO001554
RECORD_TITLE: 4-Oxohexanoic 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 O014

CH$NAME: 4-Oxohexanoate CH$NAME: 4-keto-n-caproic acid CH$NAME: 4-oxo-hexanoic acid CH$NAME: 4-Oxohexanoic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C6H10O3 CH$EXACT_MASS: 130.06299 CH$SMILES: CCC(=O)CCC(O)=O CH$IUPAC: InChI=1S/C6H10O3/c1-2-5(7)3-4-6(8)9/h2-4H2,1H3,(H,8,9) CH$LINK: PUBCHEM SID:7850250
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: splash10-000i-9500000000-e78821539aaefff943d8 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 44.800 39604.0 1 55.500 39604.0 1 57.300 306931.0 11 59.000 69307.0 2 66.900 59406.0 2 80.900 267327.0 9 83.000 3356439.0 115 85.300 29034682.5 999 92.800 108911.0 4 111.100 7673275.0 264 129.000 12267339.0 422 //