ACCESSION: MSBNK-RIKEN_ReSpect-PT203440
RECORD_TITLE: butanedioic acid, Succinic acid, Asuccin, Dicarboxylic Acid C4, 1,2-Ethanedicarboxylic acid, Ethylene Dicarboxylic Acid, Butanedioic acid, Succinate, Dihydrofumaric acid, Amber acid, Wormwood acid; LC-ESI-QTOF; MS2
DATE: 2008.07.28
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$NAME: butanedioic acid
CH$NAME: Succinic acid
CH$NAME: Asuccin
CH$NAME: Dicarboxylic Acid C4
CH$NAME: 1,2-Ethanedicarboxylic acid
CH$NAME: Ethylene Dicarboxylic Acid
CH$NAME: Butanedioic acid
CH$NAME: Succinate
CH$NAME: Dihydrofumaric acid
CH$NAME: Amber acid
CH$NAME: Wormwood acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Succinic acid
CH$FORMULA: C₄H₆O₄
CH$EXACT_MASS: 118.088
CH$SMILES: C(CC(=O)O)C(=O)O
CH$IUPAC: InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
CH$LINK: CAS 110-15-6
CH$LINK: INCHIKEY KDYFGRWQOYBRFD-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 117.01881

PK$SPLASH: splash10-00xr-9400000000-e50afc90e20cd420ba9b
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  73.0296 120.5 999
  99.0086 13.68 113
  117.0188 67.58 560
//