MassBank Record: KO000816

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Glucuronic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

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

ACCESSION: KO000816
RECORD_TITLE: Glucuronic acid; LC-ESI-QQ; MS2; CE:30 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$LINK: COMPTOX DTXSID50894097
CH$LINK: INCHIKEY AEMOLEFTQBMNLQ-AQKNRBDQSA-N
CH$LINK: KEGG C00191
CH$LINK: NIKKAJI J82.112H
CH$LINK: PUBCHEM SID:3491

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 30 V

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

PK$SPLASH: splash10-05g0-9100000000-6a5fd6e1bca5ea047bdd
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  42.9 143564.0 28.0
  45.1 212872.0 41.0
  55.2 212872.0 41.0
  57.1 613862.0 119.0
  59.3 5158420.0 999.0
  67.2 84158.5 16.0
  69.0 94059.5 18.0
  71.0 3113860.0 603.0
  73.1 4816840.0 933.0
  75.0 133664.0 26.0
  78.6 69307.0 13.0
  83.0 321782.0 62.0
  84.2 237624.0 46.0
  85.1 3920800.0 759.0
  86.9 79208.0 15.0
  88.8 524753.0 102.0
  91.7 9901.0 2.0
  95.2 777228.0 151.0
  99.2 94059.5 18.0
  101.2 549506.0 106.0
  103.0 326733.0 63.0
  113.1 1688120.0 327.0
  114.9 103960.0 20.0
  125.0 34653.5 7.0
  131.1 24752.5 5.0
  132.9 44554.5 9.0
  133.3 9901.0 2.0
  144.4 9901.0 2.0
  149.4 14851.5 3.0
//