Spectrum FiehnHILIC000070 for 3-Chlorotyrosine

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
ACWBBAGYTKWBCD-ZETCQYMHSA-N
C9H10ClNO3
215.03492085999997
O=C(O)C(N)CC1=CC=C(O)C(Cl)=C1
InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1

Mass Spectral Metadata

NameValue
M + 0
positive
HCD (NCE 20-30-40%)
1298
7.1316
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)
1.6857340026925738
0.5832239393037735
216.0421
[M+H]+
3.660675395983663 ppm
-7.908599999666421E-4 Da