MassBank Record: KNA00548



 D-Gluconic acid; LC-ESI-ITFT; MS2; m/z:195.05; NEG 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00548
RECORD_TITLE: D-Gluconic acid; LC-ESI-ITFT; MS2; m/z:195.05; NEG
DATE: 2016.01.19 (2009.11.18, 2011.08.03)
AUTHORS: Takahashi HGraduate School of Information Science, NAIST, Kanaya SGraduate School of Information Science, NAIST, Ogasawara NGraduate School of Information Science, NAIST, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: D-Gluconic acid CH$NAME: D-Gluconate CH$NAME: D-gluco-Hexonic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C6H12O7 CH$EXACT_MASS: 196.05830 CH$SMILES: OCC(O)C(O)C(O)C(O)C(O)=O CH$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) CH$LINK: CAS 526-95-4 CH$LINK: CHEBI 33198 CH$LINK: KEGG C00257 CH$LINK: KNAPSACK C00007303 CH$LINK: NIKKAJI J3.286G CH$LINK: PUBCHEM 3556 CH$LINK: INCHIKEY RGHNJXZEOKUKBD-UHFFFAOYSA-N
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456 AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile) AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 5.717207 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 128.939514 MS$FOCUSED_ION: PRECURSOR_M/Z 195.05
PK$SPLASH: splash10-004i-0900000000-feca9de14e3e7e8c296b PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 70.909683 3.633802 2 75.061272 60.353676 28 84.999237 31.452791 15 86.867386 53.049973 25 98.915543 148.718155 70 111.051987 22.389381 11 128.939514 2118.914063 999 141.020248 16.537926 8 149.228745 5.883593 3 159.060989 179.064316 84 177.014328 341.208313 161 //