ACCESSION: MSBNK-RIKEN_ReSpect-PT210180
RECORD_TITLE: Propionylformic acid, 3-Methylpyruvic acid, Sodium 2-Oxobutyrate, alpha-ketobutyrate, 2-Oxobutanoic acid, 2-oxobutanoic acid, 2-Oxobutyric 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$NAME: Propionylformic acid
CH$NAME: 3-Methylpyruvic acid
CH$NAME: Sodium 2-Oxobutyrate
CH$NAME: alpha-ketobutyrate
CH$NAME: 2-Oxobutanoic acid
CH$NAME: 2-oxobutanoic acid
CH$NAME: 2-Oxobutyric Acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Butyric acid
CH$FORMULA: C₄H₆O₃
CH$EXACT_MASS: 102.089
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: INCHIKEY TYEYBOSBBBHJIV-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 101.02389

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