MassBank Record: MSBNK-Keio_Univ-KO000817
ACCESSION: MSBNK-Keio_Univ-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: 194.04265
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 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
//