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MassBank Record: KO003677

Phosphoenolpyruvic acid; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

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

ACCESSION: KO003677
RECORD_TITLE: Phosphoenolpyruvic acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0f76-8900000000-7f57e6a8e72e5992cd88
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  63.200 128713.0 742
  78.800 99010.0 571
  79.300 29703.0 171
  83.300 34653.5 200
  89.000 79208.0 457
  90.000 143564.5 828
  93.200 173267.5 999
  95.800 9901.0 57
  98.200 14851.5 86
  100.000 89109.0 514
  105.000 133663.5 771
  106.600 9901.0 57
  109.400 54455.5 314
  110.100 29703.0 171
  115.300 59406.0 343
  123.700 19802.0 114
  133.000 24752.5 143
  134.100 69307.0 400
  137.200 79208.0 457
  151.400 108911.0 628
  169.300 44554.5 257
//

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