Spectrum FiehnHILIC002496 for 3-Chlorotyrosine

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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
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
15 eV
negative
916
6.80365
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)
1.1803260103012871
0.537189517392092
214.0289
[M-H]-
5.8643482259266575 ppm
0.0012551400000120339 Da