ACCESSION: MSBNK-RIKEN-PR100863
RECORD_TITLE: 2-Oxobutyric acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 2-Oxobutyrate
CH$NAME: 2-Oxobutyric acid
CH$NAME: alpha-ketobutyrate
CH$NAME: 2-Oxobutanoic acid
CH$NAME: Propionylformic acid
CH$NAME: 3-Methylpyruvic acid
CH$COMPOUND_CLASS: Carboxylic acids
CH$FORMULA: C₄H₆O₃
CH$EXACT_MASS: 102.03169
CH$SMILES: CCC(=O)C(O)=O
CH$IUPAC: InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
CH$LINK: CAS 600-18-0
CH$LINK: CHEMSPIDER 57
CH$LINK: KAPPAVIEW KPC00129
CH$LINK: KEGG C00109
CH$LINK: KNAPSACK C00019675
CH$LINK: LIPIDBANK DFA0386
CH$LINK: LIPIDMAPS LMFA01060002
CH$LINK: PUBCHEM CID:58
CH$LINK: INCHIKEY TYEYBOSBBBHJIV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9060524

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.29
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 101.02389
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0900000000-bfdcad5bc3ed586bdede
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
101.0239 25.57 999
//