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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)

ACCESSION: KNA00822
RECORD_TITLE: 3-Phospho-D-glycerate; LC-ESI-ITFT; MS2; m/z:184.99; NEG
DATE: 2016.01.19 (Created 2009.11.19, modified 2012.05.21)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, 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$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 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
//

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