Spectrum MoNA002626 for Hippuric 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
InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
QIAFMBKCNZACKA-UHFFFAOYSA-N
C9H9NO3
179.05824314799997
O=C(O)CN=C(O)C=1C=CC=CC1

Mass Spectral Metadata

NameValue
Q Exactive Orbitrap Thermo Scientific
LC-ESI-ITFT
HCD (NCE 20-40-60%)
5.72 min
Kinetex F5 100A column (50 x 2.1 mm, 2.6µm) (guard column: AJ0-9322)
120-1700
West Coast Metabolomics Center, UC Davis
Liquid Chromatography (LC)
MS2
Electrospray Ionization (ESI)
negative
0.9092602530073226
0.33576196358444255
178.0501
[M-H]-
4.870247194455616 ppm
-8.671479999975418E-4 Da