MassBank Record: KO000816

Home Search Record Index Data Privacy Imprint

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: 194.042650000000008958522812463343143463134765625
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.
  42.900 143564.5 28
  45.100 212871.5 41
  55.200 212871.5 41
  57.100 613862.0 119
  59.300 5158421.0 999
  67.200 84158.5 16
  69.000 94059.5 18
  71.000 3113864.5 603
  73.100 4816836.5 933
  75.000 133663.5 26
  78.600 69307.0 13
  83.000 321782.5 62
  84.200 237624.0 46
  85.100 3920796.0 759
  86.900 79208.0 15
  88.800 524753.0 102
  91.700 9901.0 2
  95.200 777228.5 151
  99.200 94059.5 18
  101.200 549505.5 106
  103.000 326733.0 63
  113.100 1688120.5 327
  114.900 103960.5 20
  125.000 34653.5 7
  131.100 24752.5 5
  132.900 44554.5 9
  133.300 9901.0 2
  144.400 9901.0 2
  149.400 14851.5 3
//