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MassBank Record: BML00983

Glucuronic acid; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-

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

ACCESSION: BML00983
RECORD_TITLE: Glucuronic acid; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.052

CH$NAME: Glucuronic acid
CH$NAME: 3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CH$NAME: 3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H10O7
CH$EXACT_MASS: 194.042653
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$LINK: CAS 528-16-5
CH$LINK: CHEMSPIDER 590
CH$LINK: PUBCHEM CID:610
CH$LINK: INCHIKEY AEMOLEFTQBMNLQ-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.382
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 113
MS$FOCUSED_ION: PRECURSOR_M/Z 193.0354
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0ik9-0900000000-f83e986efa910fc70945
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  101.0251 763 277
  101.0489 30 11
  103.0031 760 276
  103.0403 62 23
  113.024 2751 999
  113.0502 20 7
  113.0572 64 23
  113.0716 36 13
  113.0877 21 8
  113.1079 22 8
  113.1235 43 16
  119.0345 23 8
  129.0206 29 11
  130.7204 41 15
  131.0345 761 276
  131.073 20 7
  131.1087 20 7
  133.0152 147 53
  135.7555 43 16
  157.0144 211 77
  163.0253 145 53
  175.0257 108 39
  193.0354 930 338
//

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