MassBank Record: KO000866



 Gluconic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000866
RECORD_TITLE: Gluconic 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 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$LINK: PUBCHEM SID:3556
AC$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$FOCUSED_ION: PRECURSOR_M/Z 195 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-056r-9000000000-91ccf7c8949c1c9d852a PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 41.100 49505.0 8 43.000 148515.0 24 45.200 212871.5 35 46.900 227723.0 37 51.100 49505.0 8 55.400 212871.5 35 56.900 1301981.5 213 59.100 2237626.0 367 67.200 84158.5 14 68.800 19802.0 3 70.900 955446.5 156 73.000 386139.0 63 75.200 6099016.0 999 83.300 44554.5 7 85.100 267327.0 44 87.300 247525.0 41 89.200 49505.0 8 99.200 153465.5 25 101.400 54455.5 9 111.000 89109.0 15 //