Spectrum KNA00745 for Phosphoenolpyruvate

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
Natural Product
InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)
DTBNBXWJWCWCIK-UHFFFAOYSA-N
C3H5O6P
167.98237451
O=C(O)C(OP(=O)(O)O)=C

Mass Spectral Metadata

NameValue
KNA00745
2016.01.19 (Created 2009.11.19, modified 2011.08.03)
Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
CC BY-SA
167.98237
LTQ Orbitrap XL, Thermo Scientfic
LC-ESI-ITFT
MS2
35eV
ESI
TOSOH TSKgel ODS-100V 5um Part no. 21456
0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
0.5 ml/min
7.049807 min
0.1%formate-water / 0.1%formate-acetonitrile
negative
0.3426746570778129
0.4943750284044868
166.98
[M-H]-
29.35375494059416 ppm
0.004901489999980413 Da