MassBank Record: KNA00765



 Glycerone phosphate; LC-ESI-ITFT; MS2; m/z:168.99; NEG 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00765
RECORD_TITLE: Glycerone phosphate; LC-ESI-ITFT; MS2; m/z:168.99; 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$NAME: Glycerone phosphate CH$NAME: Dihydroxyacetone phosphate CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C3H7O6P CH$EXACT_MASS: 169.99802 CH$SMILES: OCC(=O)COP(O)(O)=O CH$IUPAC: InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8) CH$LINK: CHEBI 16108 CH$LINK: KEGG C00111 CH$LINK: KNAPSACK C00007560 CH$LINK: PUBCHEM 3411 CH$LINK: INCHIKEY GNGACRATGGDKBX-UHFFFAOYSA-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 6.866765 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 96.823303 MS$FOCUSED_ION: PRECURSOR_M/Z 168.99
PK$SPLASH: splash10-0002-9000000000-b8d3aeb9415528f3d035 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 96.823303 623.580811 999 //