ACCESSION: MSBNK-RIKEN_ReSpect-PT210210
RECORD_TITLE: 2-Oxopentanoate, 2-Oxovalerate, 2-oxopentanoic acid, 2-Oxopentanoic acid, alpha-Ketovaleric acid, 2-Oxovaleric acid ; LC-ESI-QTOF; MS2
DATE: 2008.07.29
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 2-Oxopentanoate
CH$NAME: 2-Oxovalerate
CH$NAME: 2-oxopentanoic acid
CH$NAME: 2-Oxopentanoic acid
CH$NAME: alpha-Ketovaleric acid
CH$NAME: 2-Oxovaleric acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Valeric acid
CH$FORMULA: C₅H₈O₃
CH$EXACT_MASS: 116.116
CH$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: INCHIKEY KDVFRMMRZOCFLS-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 115.03954

PK$SPLASH: splash10-014i-0900000000-7c7943d1e8d06f13ee5c
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
115.0395 76.0 999
//