Spectrum FiehnHILIC002847 for N-Acetylhistidine

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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
KBOJOGQFRVVWBH-ZETCQYMHSA-N
C8H11N3O3
197.08004121199997
O=C(O)C(N=C(O)C)CC1=CN=CN1
InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1

Mass Spectral Metadata

NameValue
M + 0
1032
15 eV
negative
7.720867
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)
0.8286647302298671
0.3455800341366894
196.0725
[M-H]-
1.3526221167576726 ppm
-2.6521199998796874E-4 Da