Spectrum FiehnHILIC001354 for N-Acetylhistidine

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
KBOJOGQFRVVWBH-ZETCQYMHSA-N
C8H11N3O3
197.080041212
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
8.110333
negative
HCD (NCE 20-30-40%)
1366
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)
1.7238167756620217
0.5662026839752988
196.0722
[M-H]-
2.882672811331375 ppm
-5.652119999979277E-4 Da