MassBank Record: MSBNK-Keio_Univ-KO003678
ACCESSION: MSBNK-Keio_Univ-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
//