MassBank Record: KNA00749



 6-Phospho-D-gluconic acid; LC-ESI-ITFT; MS2; m/z:194.93; NEG 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00749
RECORD_TITLE: 6-Phospho-D-gluconic acid; LC-ESI-ITFT; MS2; m/z:194.93; NEG
DATE: 2016.01.19 (2009.11.19, 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$NAME: 6-Phospho-D-gluconate CH$NAME: 6-Phospho-D-gluconic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C6H13O10P CH$EXACT_MASS: 276.02463 CH$SMILES: OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O CH$IUPAC: InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1 CH$LINK: CHEBI 48928 CH$LINK: KEGG C00345 CH$LINK: PUBCHEM 3638 CH$LINK: INCHIKEY BIRSGZKFKXLSJQ-SQOUGZDYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.007138 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 96.912033 MS$FOCUSED_ION: PRECURSOR_M/Z 194.93
PK$SPLASH: splash10-0002-9100000000-25ef4bb1cdb69b6418ce PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 96.912033 917.864624 999 129.007004 116.167572 126 159.105286 5.627867 6 177.031235 40.237545 44 //