ACCESSION: MSBNK-RIKEN-PR100834
RECORD_TITLE: Methylsuccinic acid; LC-ESI-QTOF; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, 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$NAME: Methylsuccinic acid
CH$NAME: 2-Methylsuccinate
CH$NAME: Pyrotartaric Acid
CH$NAME: 2-Methylbutanedioic acid
CH$NAME: 1,2-Propanedicarboxylic acid
CH$NAME: Propane-1,2-dicarboxylic Acid
CH$COMPOUND_CLASS: Dicarboxylic acids
CH$FORMULA: C₅H₈O₄
CH$EXACT_MASS: 132.04226
CH$SMILES: OC(=O)CC(C)C(O)=O
CH$IUPAC: InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
CH$LINK: CAS 498-21-5
CH$LINK: CHEMSPIDER 9922
CH$LINK: PUBCHEM CID:10349
CH$LINK: INCHIKEY WXUAQHNMJWJLTG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9025663

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.29
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
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$FOCUSED_ION: PRECURSOR_M/Z 131.03446
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0019-9400000000-40a1055d8102e323a077
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
87.0453 193.2 999
131.0345 99.16 513
//