MassBank Record: KO000817

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Glucuronic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

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

ACCESSION: KO000817
RECORD_TITLE: Glucuronic acid; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0ab9-9000000000-a211e343fcddc77c9fd6
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  41.100 133663.5 41
  43.100 262376.5 81
  45.000 351485.5 108
  46.100 19802.0 6
  51.000 108911.0 34
  55.100 376238.0 116
  57.300 519802.5 160
  59.100 3242577.5 999
  66.700 64356.5 20
  70.900 1717823.5 529
  73.200 2178220.0 671
  75.000 193069.5 59
  78.800 138614.0 43
  83.500 89109.0 27
  84.100 94059.5 29
  85.400 1004951.5 310
  86.900 84158.5 26
  88.800 24752.5 8
  92.200 54455.5 17
  95.200 153465.5 47
  101.100 59406.0 18
  112.800 133663.5 41
//