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MassBank Record: PT200730

D-galacturonate, (2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid, D(+)-Galacturonic acid monohydrate; LC-ESI-QTOF; MS2

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

ACCESSION: PT200730
RECORD_TITLE: D-galacturonate, (2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid, D(+)-Galacturonic acid monohydrate; LC-ESI-QTOF; MS2
DATE: 2008.07.28
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$NAME: D-galacturonate
CH$NAME: (2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CH$NAME: D(+)-Galacturonic acid monohydrate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Monosaccharide
CH$FORMULA: C6H10O7
CH$EXACT_MASS: 194.139
CH$SMILES: C1(C(C(OC(C1O)O)C(=O)O)O)O
CH$IUPAC: InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)
CH$LINK: CAS 685-73-4
CH$LINK: INCHIKEY AEMOLEFTQBMNLQ-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 193.03485

PK$SPLASH: splash10-00di-9600000000-804a3f646db01de58f7b
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  59.0154 83.39 396
  71.0147 199.5 947
  72.9936 210.5 999
  73.0306 56.08 266
  85.0297 139.6 663
  89.0245 69.3 329
  95.0132 23.49 111
  101.0242 72.4 344
  103.0036 57.93 275
  113.0243 192.0 911
  131.0351 51.76 246
  133.0132 30.52 145
  193.0349 123.8 588
//

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