ACCESSION: MSBNK-RIKEN-PR100770
RECORD_TITLE: (-)-Citramalic 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$NAME: (-)-Citramalic acid
CH$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$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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$FOCUSED_ION: PRECURSOR_M/Z 147.02937
MS$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
//