Spectrum FiehnHILIC003042 for Urocanic 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
LOIYMIARKYCTBW-OWOJBTEDSA-N
C6H6N2O2
138.042927432
O=C(O)C=CC1=CN=CN1
InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+

Mass Spectral Metadata

NameValue
413
M + 0
15 eV
negative
3.640533
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)
0.5893081915216387
0.2371550623730334
137.0351
[M-H]-
4.024020123376016 ppm
-5.514320000088446E-4 Da