Spectrum PR100724 for Phosphoenolpyruvic acid

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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
O=C(O)C(OP(=O)(O)O)=C
Carboxyalkyl
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

Mass Spectral Metadata

NameValue
UPLC Q-Tof Premier, Waters
LC-ESI-QTOF
PR100724
Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
CC BY-SA
Acquisition and generation of the data is financially supported in part by CREST/JST.
167.98237
MS2
Ramp 5-60 V
Continuum
600.0 L/Hr
420 C
LOW-ENERGY CID
ESI
1.0 sec/scan (m/z = 50-1000)
120 C
3.0 kV
23.0 V
CH3CN(0.1%HCOOH) / H2O(0.1%HCOOH)
negative
0.5577753681939466
0.5077090197763574
166.97458
[M-H]-
3.1053229779421803 ppm
-5.185100000062448E-4 Da