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MassBank Record: PR100865

2-Oxovaleric acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR100865
RECORD_TITLE: 2-Oxovaleric acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, 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$NAME: 2-Oxovaleric acid
CH$NAME: 2-Oxovalerate
CH$NAME: alpha-Ketovaleric acid
CH$NAME: 2-Oxopentanoic acid
CH$NAME: 2-Oxopentanoate
CH$COMPOUND_CLASS: Fatty acids
CH$FORMULA: C5H8O3
CH$EXACT_MASS: 116.04734
CH$SMILES: CCCC(=O)C(O)=O
CH$IUPAC: InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)
CH$LINK: CAS 1821-02-9
CH$LINK: CHEMSPIDER 67142
CH$LINK: KEGG C06255
CH$LINK: LIPIDBANK DFA0388
CH$LINK: LIPIDMAPS LMFA01060004
CH$LINK: PUBCHEM CID:74563
CH$LINK: INCHIKEY KDVFRMMRZOCFLS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3021647

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$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
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$FOCUSED_ION: PRECURSOR_M/Z 115.03954
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0900000000-7c7943d1e8d06f13ee5c
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  115.0395 76 999
//

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