MassBank Record: MSBNK-Keio_Univ-KO003677
ACCESSION: MSBNK-Keio_Univ-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
//