MassBank Record: KO001315



 Ketovaline; 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: KO001315
RECORD_TITLE: Ketovaline; 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 M006

CH$NAME: 3-Methyl-2-oxobutanoate CH$NAME: 2-Keto-3-methylbutyric acid CH$NAME: 2-Ketovaline CH$NAME: 2-Oxoisopentanoate CH$NAME: 3-Methyl-2-oxobutyric acid CH$NAME: 3-Methyl-2-oxobutanoic acid CH$NAME: 2-Oxo-3-methylbutanoate CH$NAME: alpha-Ketovaline CH$NAME: 2-Oxoisovalerate CH$NAME: Ketovaline CH$COMPOUND_CLASS: N/A CH$FORMULA: C5H8O3 CH$EXACT_MASS: 116.04734 CH$SMILES: CC(C)C(=O)C(O)=O CH$IUPAC: InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8) CH$LINK: CHEBI 16530 CH$LINK: KEGG C00141 CH$LINK: PUBCHEM SID:3441
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 115 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014i-0900000000-9993174a7b1801b90ddb PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 58.900 698020.5 3 70.900 18633682.0 72 85.100 29703.0 1 87.300 405941.0 2 97.000 217822.0 1 114.100 163366.5 1 115.100 256871544.0 999 132.800 24752.5 1 //