ACCESSION: MSBNK-Keio_Univ-KO003680
RECORD_TITLE: Phosphoenolpyruvic acid; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-0079-9300000000-231346190165f44f28dc
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  39.000 44554.5 999
  72.700 29703.0 666
  106.900 9901.0 222
  117.000 14851.5 333
//