MassBank Record: MSBNK-Keio_Univ-KO000818
ACCESSION: MSBNK-Keio_Univ-KO000818
RECORD_TITLE: Glucuronic acid; LC-ESI-QQ; MS2; CE:50 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 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 193
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0ab9-9000000000-13faa33f762b79a63490
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
41.300 217822.0 156
43.100 257426.0 184
44.700 198020.0 142
55.100 301980.5 216
57.400 282178.5 202
59.000 1396041.0 999
71.000 653466.0 468
73.000 747525.5 535
74.900 99010.0 71
79.000 123762.5 89
84.800 39604.0 28
85.200 79208.0 57
//
system version 2.2.6-SNAPSHOT