Spectrum FiehnHILIC000556 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
1458
M + 0
8.072066
positive
HCD (NCE 20-30-40%)
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)
1.615316749994824
0.539205977868807
198.0871
[M+H]+
4.600057247571572 ppm
-9.112120000054347E-4 Da