Spectrum PR100271 for Urocanic 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
ImidazolylCarboxylic acids
InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
LOIYMIARKYCTBW-OWOJBTEDSA-N
C6H6N2O2
138.042927432
O=C(O)C=CC1=CN=CN1

Mass Spectral Metadata

NameValue
CC BY-SA
[M+H]+
1.2041073068225772 ppm
PR100271
Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
Acquisition and generation of the data is financially supported in part by CREST/JST.
138.04293
UPLC Q-Tof Premier, Waters
LC-ESI-QTOF
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)
positive
1.4052333057346353
0.8731205440596167
139.05073
-1.674320000120133E-4 Da