MassBank Record: MT000053



 Ketovaline; LC-ESI-IT; MS2; m/z: 115.1; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MT000053
RECORD_TITLE: Ketovaline; LC-ESI-IT; MS2; m/z: 115.1; [M-H]-
DATE: 2016.01.19 (2009.08.07, 2012.10.30)
AUTHORS: Evans A MMetabolon Inc., Mitchell MMetabolon Inc., DeHaven C DMetabolon Inc., Barrett TMetabolon Inc., Milgram EMetabolon Inc., Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: Ketovaline CH$NAME: 3-methyl-2-oxobutyrate CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Methyl branched fatty acids CH$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: CAS 759-05-7 CH$LINK: HMDB HMDB00019 CH$LINK: KEGG C00141 CH$LINK: LIPIDMAPS LMFA01020274 CH$LINK: INCHIKEY QHKABHOOEWYVLI-UHFFFAOYSA-N
AC$INSTRUMENT: LTQ XL, Thermo Finnigan AC$INSTRUMENT_TYPE: LC-ESI-IT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 115.1 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5
PK$SPLASH: splash10-00di-9100000000-19511890852fce513a02 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 59.2 0.7 7 60.1 0.4 4 70.2 0.5 5 71.0 100.0 999 72.3 0.7 7 73.2 0.4 4 84.2 0.4 4 85.1 4.0 40 86.0 0.9 9 87.1 30.3 303 88.2 0.9 9 96.2 0.8 8 97.1 3.0 30 98.1 0.5 5 114.3 0.6 6 115.1 26.3 263 116.1 3.7 37 //