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MassBank Record: MSBNK-RIKEN_ReSpect-PT209700

(2R)-2,3-dihydroxypropanoic acid, D-(+)-Glyceric acid hemicalcium salt , Glycerate, 2,3-Dihydroxypropanoic acid; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_ReSpect-PT209700
RECORD_TITLE: (2R)-2,3-dihydroxypropanoic acid, D-(+)-Glyceric acid hemicalcium salt , Glycerate, 2,3-Dihydroxypropanoic acid; LC-ESI-QTOF; MS2
DATE: 2008.07.29
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: (2R)-2,3-dihydroxypropanoic acid
CH$NAME: D-(+)-Glyceric acid hemicalcium salt
CH$NAME: Glycerate
CH$NAME: 2,3-Dihydroxypropanoic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Propanoic acid
CH$FORMULA: C3H6O4
CH$EXACT_MASS: 106.077
CH$SMILES: C(C(C(=O)O)O)O
CH$IUPAC: InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)
CH$LINK: CAS 473-81-4
CH$LINK: INCHIKEY RBNPOMFGQQGHHO-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 105.01881

PK$SPLASH: splash10-0a4i-1900000000-2d91902f3a95d7e66bba
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  72.994 7.236 98
  75.0098 9.067 122
  105.0188 74.14 999
//

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