ACCESSION: MSBNK-NAIST-KNA00765
RECORD_TITLE: Glycerone phosphate; LC-ESI-ITFT; MS2; m/z:168.99; NEG
DATE: 2016.01.19 (Created 2009.11.19, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, 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
CH$LINK: COMPTOX DTXSID6058768

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$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 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
//