ACCESSION: MSBNK-RIKEN-PR100724
RECORD_TITLE: Phosphoenolpyruvic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Phosphoenolpyruvic acid
CH$NAME: PEP
CH$NAME: Phosphoenolpyruvate
CH$NAME: 2-Phosphonooxyprop-2-enoic acid
CH$NAME: 2-phosphonatoacrylate
CH$COMPOUND_CLASS: Carboxyalkyl
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: CHEMSPIDER 980
CH$LINK: KEGG C00074
CH$LINK: KNAPSACK C00000798
CH$LINK: PUBCHEM CID:1005
CH$LINK: INCHIKEY DTBNBXWJWCWCIK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80861797

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 166.97458
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-9100000000-33b795aea615bc3ef7fc
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  78.9339 19.25 999
  148.9588 1.861 97
  166.9746 1.89 98
//