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MassBank Record: KO003678

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: KO003678
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: Phosphoenolpyruvic acid
CH$NAME: PEP
CH$COMPOUND_CLASS: N/A
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 26055
CH$LINK: CHEMPDB PEP
CH$LINK: KEGG C00074
CH$LINK: NIKKAJI J9.706C
CH$LINK: PUBCHEM SID:3374
CH$LINK: INCHIKEY DTBNBXWJWCWCIK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80861797

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

MS$FOCUSED_ION: PRECURSOR_M/Z 169
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000j-9300000000-c02bca019150d572b3bc
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  39.300 59406.0 999
  45.900 29703.0 500
  62.600 34653.5 583
  70.100 19802.0 333
  78.700 29703.0 500
  86.300 14851.5 250
  91.300 24752.5 416
  95.200 54455.5 916
  105.400 24752.5 416
  106.500 14851.5 250
  114.600 14851.5 250
  122.500 19802.0 333
  137.400 34653.5 583
//

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