MassBank Record: KNA00681



 D-Glucose 1-phosphate; LC-ESI-ITFT; MS2; m/z:259.02; NEG 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00681
RECORD_TITLE: D-Glucose 1-phosphate; LC-ESI-ITFT; MS2; m/z:259.02; 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$NAME: D-Glucose 1-phosphate CH$NAME: alpha-D-Glucose 1-phosphate CH$NAME: Cori ester CH$NAME: D-Glucose alpha-1-phosphate CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C6H13O9P CH$EXACT_MASS: 260.02972 CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)C1OP(O)(O)=O CH$IUPAC: InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1 CH$LINK: CAS 59-56-3 CH$LINK: CHEBI 16077 CH$LINK: KEGG C00103 CH$LINK: KNAPSACK C00007482 CH$LINK: NIKKAJI J40.065C CH$LINK: PUBCHEM 3403 CH$LINK: INCHIKEY HXXFSFRBOHSIMQ-VFUOTHLCSA-N CH$LINK: COMPTOX DTXSID90889321
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.609200 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 240.955872 MS$FOCUSED_ION: PRECURSOR_M/Z 259.02
PK$SPLASH: splash10-0006-1090000000-8e32630bfab3f0ed6178 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 78.902153 143.778900 28 86.643509 5.985981 1 96.918083 954.497986 188 138.975494 168.572159 33 143.131027 2.795825 1 168.959915 11.139082 2 181.056778 38.715618 8 199.094803 13.618391 3 240.955872 5063.378906 999 //

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