MassBank Record: KNA00680



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

ACCESSION: KNA00680
RECORD_TITLE: D-Glucose 1-phosphate; LC-ESI-ITFT; MS; 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
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS AC$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 6.599002 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 259.021820
PK$SPLASH: splash10-0aou-0171090000-ab60262c21182ea7d887 PK$NUM_PEAK: 487 PK$PEAK: m/z int. rel.int. 100.030640 831.269592 1 100.693587 762.644104 1 103.903286 730.169373 1 104.531834 797.041687 1 105.232559 949.385071 1 107.741295 757.038269 1 107.769402 782.199036 1 108.370081 879.906311 1 108.769755 740.341003 1 109.385096 796.314636 1 110.670251 718.209045 1 110.889880 746.399963 1 112.177477 736.128235 1 113.361423 696.363342 1 114.633050 794.212463 1 115.478735 747.136536 1 118.163661 879.943420 1 119.023026 864.089172 1 119.674089 807.925476 1 120.068337 789.634705 1 120.195207 824.310730 1 121.852814 856.718811 1 122.604431 737.044861 1 123.008363 949.681335 1 126.531532 899.640686 1 127.685713 680.236389 1 128.130655 838.673157 1 129.346848 893.523254 1 130.875823 778.426453 1 133.013878 8140.856934 6 133.549944 747.621033 1 134.046731 5109.345703 4 134.286021 754.632385 1 134.640994 845.153503 1 134.894605 974.138611 1 136.096049 834.018738 1 137.526358 934.903748 1 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