MassBank Record: MT000121



 3-methyl-2-oxovalerate; LC-ESI-IT; MS2; m/z: 129.2; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MT000121
RECORD_TITLE: 3-methyl-2-oxovalerate; LC-ESI-IT; MS2; m/z: 129.2; [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$NAME: 3-methyl-2-oxovalerate CH$NAME: Ketoisoleucine CH$COMPOUND_CLASS: Natural Product; Oxo carboxylic acids CH$FORMULA: C6H10O3 CH$EXACT_MASS: 130.06299 CH$SMILES: CCC(C)C(=O)C(O)=O CH$IUPAC: InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) CH$LINK: CAS 1460-34-0 CH$LINK: HMDB HMDB03736 CH$LINK: KEGG C00671 CH$LINK: INCHIKEY JVQYSWDUAOAHFM-UHFFFAOYSA-N
AC$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 129.2 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5
PK$SPLASH: splash10-004r-5900000000-a3f740a5c859439255be PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 57.2 0.5 5 58.2 0.3 3 59.2 0.6 6 69.3 0.3 3 71.2 0.3 3 73.2 0.3 3 82.3 0.4 4 83.3 0.7 7 84.3 0.8 8 85.2 81.6 815 86.1 0.7 7 87.2 0.2 2 97.2 0.3 3 98.2 0.4 4 99.3 0.7 7 100.2 0.6 6 101.2 37.6 376 102.2 0.2 2 110.1 0.4 4 111.2 2.0 20 113.1 0.4 4 128.1 1.1 11 129.2 100.0 999 130.2 8.4 84 //