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MassBank Record: KO000815

Glucuronic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO000815
RECORD_TITLE: Glucuronic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID G004

CH$NAME: Glucuronate
CH$NAME: D-Glucuronate
CH$NAME: Glucuronic acid
CH$COMPOUND_CLASS: N/A
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: CHEBI 4178
CH$LINK: KEGG C00191
CH$LINK: NIKKAJI J82.112H
CH$LINK: PUBCHEM SID:3491
CH$LINK: INCHIKEY AEMOLEFTQBMNLQ-AQKNRBDQSA-N
CH$LINK: COMPTOX DTXSID50894097

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 193
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0ir9-8900000000-37e823938dd7cd19fa65
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  44.700 14851.5 2
  57.400 79208.0 8
  59.100 3143567.5 335
  69.000 84158.5 9
  70.900 1618813.5 173
  72.400 148515.0 16
  73.000 6599016.5 703
  74.900 94059.5 10
  83.000 178218.0 19
  83.500 64356.5 7
  85.100 4292083.5 458
  86.800 39604.0 4
  87.400 9901.0 1
  89.100 3118815.0 332
  95.200 1059407.0 113
  99.000 257426.0 27
  100.900 3648518.5 389
  103.200 3589112.5 383
  111.200 9901.0 1
  113.000 9371296.5 999
  115.000 188119.0 20
  118.700 89109.0 9
  125.300 69307.0 7
  128.900 54455.5 6
  130.900 1861388.0 198
  132.900 945545.5 101
  135.400 34653.5 4
  149.000 84158.5 9
  152.900 188119.0 20
  156.800 534654.0 57
  163.300 227723.0 24
  175.300 217822.0 23
  193.100 1193070.5 127
//

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