MassBank Record: PR100770



 (-)-Citramalic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR100770
RECORD_TITLE: (-)-Citramalic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (2010.06.21, 2011.05.06)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Suzuki MPlant Science Center, RIKEN., Sawada YPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: (-)-Citramalic acid CH$NAME: D-2-Methylmalic acid CH$NAME: Citramalate CH$NAME: 2-Methylmalic acid CH$NAME: 2-Methylmalate CH$NAME: 2-Hydroxy-2-methylsuccinic Acid CH$NAME: 2-Hydroxy-2-methylbutanedioic Acid CH$NAME: alpha-Hydroxypyrotartaric Acid CH$COMPOUND_CLASS: Carboxylic acids CH$FORMULA: C5H8O5 CH$EXACT_MASS: 148.03717 CH$SMILES: C[C@@](CC(=O)O)(C(=O)O)O CH$IUPAC: InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1 CH$LINK: CAS 6236-10-8 CH$LINK: CHEMSPIDER 388822 CH$LINK: KEGG C02612 CH$LINK: KNAPSACK C00001181 CH$LINK: PUBCHEM CID:439766 CH$LINK: INCHIKEY XFTRTWQBIOMVPK-RXMQYKEDSA-N CH$LINK: COMPTOX DTXSID80331440
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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID AC$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 CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 147.02937 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000j-7900000000-956f75319dc7d165242e PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 85.0298 62.56 500 87.0088 114.9 918 103.0395 9.647 77 129.0193 25.04 200 145.8903 7.609 61 146.8985 45.54 364 147.0294 125 999 //

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