ACCESSION: PR100732
RECORD_TITLE: (S)-(+)-Citramailc acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2011.05.06 (Created 2010.06.21)
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$NAME: (S)-(+)-Citramailc acid
CH$NAME: L-Citramalate
CH$NAME: (S)-2-Hydroxy-2-methylsuccinic acid
CH$NAME: 2-Hydroxy-2-methylbutanedioic acid
CH$NAME: 2-Methylmalic acid
CH$NAME: L-(+)-2-Methylmalic acid
CH$NAME: S-alpha-Hydroxypyrotartaric acid
CH$COMPOUND_CLASS: Carboxylic acids
CH$FORMULA: C5H8O5
CH$EXACT_MASS: 148.03717
CH$SMILES: OC(=O)CC(C)(O)C(O)=O
CH$IUPAC: InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m0/s1
CH$LINK: CAS 6236-09-5
CH$LINK: CHEMSPIDER 390304
CH$LINK: KEGG C02614
CH$LINK: KNAPSACK C00001181
CH$LINK: PUBCHEM CID:441696
AC$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$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  85.0298 54.73 507
  87.0092 95.45 884
  129.0189 19.26 178
  146.8984 42.02 389
  147.0294 107.9 999
