MassBank Record: ML001451



 3-methyl-2-oxovaleric acid; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ML001451
RECORD_TITLE: 3-methyl-2-oxovaleric acid; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M-H]-
DATE: 2014.11.14
AUTHORS: , Mark Earll, Stephan Beisken, EMBL-EBI
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2014, European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Hinxton, UK.
PUBLICATION: Beisken S et al (2014) Scientific Data, 1:140029, DOI:10.1038/sdata.2014.29. http://www.ebi.ac.uk/metabolights/MTBLS38
COMMENT: CONFIDENCE standard compound
COMMENT: ML_ID 14

CH$NAME: 3-methyl-2-oxovaleric acid CH$NAME: 3-methyl-2-oxopentanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H10O3 CH$EXACT_MASS: 130.0630 CH$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: CHEBI CHEBI:35932 CH$LINK: KEGG C03465 CH$LINK: PUBCHEM CID:47 CH$LINK: INCHIKEY JVQYSWDUAOAHFM-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 46
AC$INSTRUMENT: LTQ Orbitrap Velos Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME HSS T3 1.7 um, 2x150 mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 90/10 at 7.5 min, 0/100 at 10 min, 0/100 at 12 min, 100/0 at 18 min, 100/0 at 25 min AC$CHROMATOGRAPHY: FLOW_RATE 250 uL/min at 0 min, 400 uL/min at 7.5 min AC$CHROMATOGRAPHY: RETENTION_TIME 9.2 min AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid
MS$FOCUSED_ION: BASE_PEAK 174.956 MS$FOCUSED_ION: PRECURSOR_M/Z 129.0557 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.7.0
PK$SPLASH: splash10-004i-0900000000-ae9da2a9acfa56fc6091 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 85.0295 C4H5O2- 1 85.0295 0.32 101.0244 C4H5O3- 1 101.0244 0.02 101.0608 C5H9O2- 1 101.0608 -0.03 129.0198 C5H5O4- 1 129.0193 3.78 129.0555 C6H9O3- 1 129.0557 -1.69 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 85.0295 5841.6 52 101.0244 3182.4 28 101.0608 1923.9 17 129.0198 16349.6 145 129.0555 112162 999 //