ACCESSION: MSBNK-RIKEN-PR101002
RECORD_TITLE: Succinic 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$NAME: Succinic acid
CH$NAME: Succinate
CH$NAME: Butanedioic acid
CH$NAME: Ethylene Dicarboxylic Acid
CH$NAME: Asuccin
CH$NAME: Amber acid
CH$NAME: Dihydrofumaric acid
CH$NAME: Wormwood acid
CH$NAME: Dicarboxylic Acid C4
CH$NAME: 1,2-Ethanedicarboxylic acid
CH$COMPOUND_CLASS: Carboxylic acids
CH$FORMULA: C₄H₆O₄
CH$EXACT_MASS: 118.02661
CH$SMILES: OC(=O)CCC(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$LINK: CHEMSPIDER 1078
CH$LINK: KAPPAVIEW KPC00993
CH$LINK: KEGG C00042
CH$LINK: KNAPSACK C00001205
CH$LINK: LIPIDMAPS LMFA01170043
CH$LINK: PUBCHEM CID:1110
CH$LINK: INCHIKEY KDYFGRWQOYBRFD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6023602

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$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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$FOCUSED_ION: PRECURSOR_M/Z 117.01879
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00xr-9600000000-43167f2549cbb5d5f7e8
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  73.0307 91.13 999
  99.0091 12.72 139
  99.9267 9.71 106
  116.9270 27.6 303
  117.0188 58.22 638
//