MassBank Record: KO000864



 Gluconic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000864
RECORD_TITLE: Gluconic acid; LC-ESI-QQ; MS2; CE:20 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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 195 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-002b-5900000000-cf9b480ac397acfebc71 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 36.700 9901.0 1 44.600 24752.5 2 57.300 262376.5 18 59.100 584159.0 39 69.200 64356.5 4 70.900 277228.0 19 73.300 118812.0 8 74.900 9688128.5 648 82.900 59406.0 4 85.200 1693071.0 113 87.000 2623765.0 176 89.200 1445546.0 97 96.800 123762.5 8 99.000 5683174.0 380 100.800 405941.0 27 111.300 797030.5 53 112.800 79208.0 5 114.600 14851.5 1 117.100 84158.5 6 119.100 173267.5 12 129.000 14683183.0 983 130.500 34653.5 2 130.900 59406.0 4 133.200 321782.5 22 134.800 262376.5 18 140.600 227723.0 15 148.900 133663.5 9 151.300 148515.0 10 159.300 702971.0 47 177.400 1009902.0 68 195.300 14925757.5 999 //