ACCESSION: MSBNK-MetaboLights-ML001951
RECORD_TITLE: 4-methyl-2-oxopentanoic 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 19

CH$NAME: 4-methyl-2-oxopentanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₁₀O₃
CH$EXACT_MASS: 130.0630
CH$SMILES: CC(C)CC(=O)C(=O)O
CH$IUPAC: InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
CH$LINK: CHEBI 48430
CH$LINK: KEGG C00233
CH$LINK: PUBCHEM CID:70
CH$LINK: INCHIKEY BKAJNAXTPSGJCU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 69
CH$LINK: COMPTOX DTXSID6061157

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 9.4 min
AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid
AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid

MS$FOCUSED_ION: BASE_PEAK 129.056
MS$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$SPLASH: splash10-004i-0900000000-556a0d1cf568609752d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  85.0295 C4H5O2- 1 85.0295 -0.15
  101.0244 C4H5O3- 1 101.0244 -0.57
  101.0607 C5H9O2- 1 101.0608 -0.53
  128.0354 C5H6NO3- 1 128.0353 0.57
  129.0197 C5H5O4- 1 129.0193 3.24
  129.0555 C6H9O3- 1 129.0557 -1.92
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  85.0295 8853.2 48
  101.0244 4174.2 22
  101.0607 2339.6 12
  128.0354 1472.8 8
  129.0197 24187.8 133
  129.0555 181399.4 999
//