Spectrum FiehnHILIC000976 for 3-Nitrotyrosine

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
FBTSQILOGYXGMD-LURJTMIESA-N
C9H10N2O5
226.05897141999998
O=C(O)C(N)CC1=CC=C(O)C(=C1)N(=O)=O
InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1

Mass Spectral Metadata

NameValue
M + 0
6.914283
negative
HCD (NCE 20-30-40%)
1219
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)
2.3358498840632778
0.6375898946673864
225.0513
[M-H]-
1.7570216212463516 ppm
-3.954199999895991E-4 Da