MassBank Record: KNA00822



 3-Phospho-D-glycerate; LC-ESI-ITFT; MS2; m/z:184.99; NEG 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00822
RECORD_TITLE: 3-Phospho-D-glycerate; LC-ESI-ITFT; MS2; m/z:184.99; NEG
DATE: 2016.01.19 (2009.11.19, 2012.05.21)
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$NAME: 3-Phospho-D-glycerate CH$NAME: D-Glycerate 3-phosphate CH$NAME: 3-Phospho-(R)-glycerate CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C3H7O7P CH$EXACT_MASS: 185.99294 CH$SMILES: O[C@H](COP(O)(O)=O)C(O)=O CH$IUPAC: InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1 CH$LINK: CHEBI 17794 CH$LINK: KEGG C00197 CH$LINK: KNAPSACK C00019551 CH$LINK: PUBCHEM 3497 CH$LINK: INCHIKEY OSJPPGNTCRNQQC-UWTATZPHSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.990690 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 96.923676 MS$FOCUSED_ION: PRECURSOR_M/Z 184.99
PK$SPLASH: splash10-00kb-9500000000-3a504199c8820dbd44a1 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 78.869751 104.406593 249 86.987358 8.262555 20 96.923676 418.997955 999 166.961014 352.302338 840 //