MassBank Record: KO001573

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Phosphoenolpyruvic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO001573
RECORD_TITLE: Phosphoenolpyruvic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P007

CH$NAME: Phosphoenolpyruvate
CH$NAME: PEP
CH$NAME: Phosphoenolpyruvic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C3H5O6P
CH$EXACT_MASS: 167.98237000000000307409209199249744415283203125
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 26055
CH$LINK: CHEMPDB PEP
CH$LINK: COMPTOX DTXSID80861797
CH$LINK: INCHIKEY DTBNBXWJWCWCIK-UHFFFAOYSA-N
CH$LINK: KEGG C00074
CH$LINK: NIKKAJI J9.706C
CH$LINK: PUBCHEM SID:3374

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 167
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-9000000000-701a17330cd18255d625
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  59.100 34653.5 1
  77.800 29703.0 1
  79.000 56381244.5 999
  83.400 59406.0 1
  97.300 79208.0 1
  122.800 14851.5 1
  137.200 138614.0 2
  148.700 118812.0 2
  167.500 29703.0 1
//