MassBank Record: PT211470

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(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid, D-Glucuronic acid, D-Glucopyranuronic acid, Glucosiduronic Acid, Glucuronate; LC-ESI-QTOF; MS2

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

ACCESSION: PT211470
RECORD_TITLE: (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid, D-Glucuronic acid, D-Glucopyranuronic acid, Glucosiduronic Acid, Glucuronate; 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: Acquisition and generation of the data is financially supported in part by CREST/JST.
COMMENT: Build 1 2009/06/24

CH$NAME: Glucuronate
CH$NAME: D-Glucuronic acid
CH$NAME: (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CH$NAME: D-Glucopyranuronic acid
CH$NAME: Glucosiduronic Acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Glucuronic acid
CH$FORMULA: C6H10O7
CH$EXACT_MASS: 194.1390000000000100044417195022106170654296875
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: 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$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 193.03485

PK$SPLASH: splash10-0229-9600000000-d52719b740f9b60f5d41
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  59.016 41.59 349
  71.0157 81.69 685
  72.9947 98.35 824
  73.031 37.69 316
  85.0303 71.07 596
  89.0246 19.15 160
  95.0144 19.27 161
  101.025 38.92 326
  103.0044 34.13 286
  113.0249 119.2 999
  131.036 30.28 254
  193.0349 61.67 517
//