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MassBank Record: MSBNK-RIKEN-PR100896

D-Glucuronic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-

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

ACCESSION: MSBNK-RIKEN-PR100896
RECORD_TITLE: D-Glucuronic 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$NAME: D-Glucuronic acid
CH$NAME: Glucuronate
CH$NAME: Glucosiduronic Acid
CH$NAME: D-Glucopyranuronic acid
CH$COMPOUND_CLASS: Carboxylic acids
CH$FORMULA: C6H10O7
CH$EXACT_MASS: 194.04265
CH$SMILES: OC(=O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)C(O)1
CH$IUPAC: InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1
CH$LINK: CAS 6556-12-3
CH$LINK: CHEMSPIDER 85463
CH$LINK: KEGG C00191
CH$LINK: KNAPSACK C00001123
CH$LINK: PUBCHEM CID:94715
CH$LINK: INCHIKEY AEMOLEFTQBMNLQ-AQKNRBDQSA-N
CH$LINK: COMPTOX DTXSID50894097

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 A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

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

PK$SPLASH: splash10-0229-9600000000-d52719b740f9b60f5d41
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  59.0160 41.59 349
  71.0157 81.69 685
  72.9947 98.35 824
  73.0310 37.69 316
  85.0303 71.07 596
  89.0246 19.15 160
  95.0144 19.27 161
  101.0250 38.92 326
  103.0044 34.13 286
  113.0249 119.2 999
  131.0360 30.28 254
  193.0349 61.67 517
//

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