ACCESSION: MSBNK-NAIST-KNA00746
RECORD_TITLE: Phosphoenolpyruvic acid; LC-ESI-ITFT; MS2; m/z:275.02; 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$NAME: Phosphoenolpyruvate
CH$NAME: Phosphoenolpyruvic acid
CH$NAME: PEP
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₃H₅O₆P
CH$EXACT_MASS: 167.98237
CH$SMILES: C=C(C(O)=O)OP(O)(O)=O
CH$IUPAC: InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)
CH$LINK: CAS 138-08-9
CH$LINK: CHEBI 18021
CH$LINK: KEGG C00074
CH$LINK: KNAPSACK C00000798
CH$LINK: NIKKAJI J9.706C
CH$LINK: PUBCHEM 3374
CH$LINK: INCHIKEY DTBNBXWJWCWCIK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80861797

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 7.045268 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 256.991119
MS$FOCUSED_ION: PRECURSOR_M/Z 275.02

PK$SPLASH: splash10-0a4j-5090000000-1ee56bc4866301d4bf2e
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  78.869995 98.018890 62
  96.801163 958.904053 608
  129.141663 6.758628 4
  177.076477 139.195114 88
  199.151825 12.743982 8
  239.003601 67.878433 43
  256.991119 1574.499756 999
  257.594727 5.028751 3
//