ACCESSION: MSBNK-NAIST-KNA00789
RECORD_TITLE: sn-Glycerol 3-phosphate; LC-ESI-ITFT; MS2; m/z:171.01; 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$NAME: sn-Glycerol 3-phosphate
CH$NAME: Glycerophosphoric acid
CH$NAME: sn-Gro-1-P
CH$NAME: Glycerol-3-phosphate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₃H₉O₆P
CH$EXACT_MASS: 172.01367
CH$SMILES: OC[C@@H](O)COP(O)(O)=O
CH$IUPAC: InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
CH$LINK: CAS 17989-41-2
CH$LINK: CHEBI 15978
CH$LINK: KEGG C00093
CH$LINK: KNAPSACK C00007288
CH$LINK: NIKKAJI J4.456C
CH$LINK: PUBCHEM 3393
CH$LINK: INCHIKEY AWUCVROLDVIAJX-GSVOUGTGSA-N
CH$LINK: COMPTOX DTXSID5048346

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 6.811727 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 78.862343
MS$FOCUSED_ION: PRECURSOR_M/Z 171.01

PK$SPLASH: splash10-004i-9000000000-d537d3f23f3d9a789c20
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  78.862343 3278.276367 999
  96.855240 51.806900 16
  152.975540 58.193169 18
//