ACCESSION: MSBNK-Keio_Univ-KO000814
RECORD_TITLE: Glucuronic acid; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0006-0900000000-c54e5b283bf934b300cc
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  59.100 386139.0 7
  70.900 193069.5 3
  72.800 1336635.0 23
  76.900 79208.0 1
  85.100 133663.5 2
  89.200 2019804.0 35
  101.100 896040.5 15
  103.200 2861389.0 49
  113.100 2965349.5 51
  119.400 311881.5 5
  129.000 74257.5 1
  130.800 4297034.0 73
  132.800 440594.5 8
  144.800 14851.5 1
  149.100 707921.5 12
  153.200 188119.0 3
  157.000 747525.5 13
  162.800 514852.0 9
  175.200 1460397.5 25
  193.300 58450553.5 999
//