Spectrum FiehnHILIC001442 for Phenylpyruvic acid

Rating: (*)★(*)★(*)★(*)★(*)★
  • 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
105
negative
1.47635
HCD (NCE 20-30-40%)
LC-ESI-QFT
Thermo Q Exactive HF
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
0.9297919331997432
0.33535155277145795
163.0391
[M-H]-
5.937937586724222 ppm
-9.68115999995689E-4 Da