MassBank Record: MSBNK-Keio_Univ-KO000867
ACCESSION: MSBNK-Keio_Univ-KO000867
RECORD_TITLE: Gluconic 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 G031
CH$NAME: Gluconate
CH$NAME: D-gluco-Hexonic acid
CH$NAME: D-Gluconic acid
CH$NAME: D-Gluconate
CH$NAME: Gluconic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H12O7
CH$EXACT_MASS: 196.05830
CH$SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O
CH$IUPAC: InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1
CH$LINK: CAS
526-95-4
CH$LINK: CHEBI
4157
CH$LINK: KEGG
C00257
CH$LINK: NIKKAJI
J3.286G
CH$LINK: PUBCHEM
SID:3556
CH$LINK: INCHIKEY
RGHNJXZEOKUKBD-SQOUGZDYSA-N
CH$LINK: COMPTOX
DTXSID8027169
AC$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$FOCUSED_ION: PRECURSOR_M/Z 195
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a6r-9000000000-6e40f1cebd8b460016b3
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
43.200 143564.5 82
44.700 158416.0 90
46.700 108911.0 62
55.200 198020.0 113
57.100 772278.0 439
59.200 1351486.5 768
71.100 212871.5 121
72.900 173267.5 98
75.200 1757427.5 999
83.800 64356.5 37
85.400 49505.0 28
87.000 29703.0 17
//