Spectrum FiehnHILIC002927 for Phenylpyruvic acid

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  • Originally submitted to the Fiehn Lab HILIC Library

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
BTNMPGBKDVTSJY-UHFFFAOYSA-N
C9H8O3
164.04734411599998
O=C(O)C(=O)CC=1C=CC=CC1
InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)

Mass Spectral Metadata

NameValue
M + 0
15 eV
negative
1.39385
117
35 eV
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
0.8588893943243564
0.29715533719078485
163.0404
[M-H]-
2.035593632124583 ppm
3.3188400001904483E-4 Da