Spectrum KO009007 for 3-Iodotyrosine

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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
InChI=1S/C9H10INO3/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
UQTZMGFTRHFAAM-ZETCQYMHSA-N
C9H10INO3
306.97054118
O=C(O)C(N)CC1=CC=C(O)C(I)=C1

Mass Spectral Metadata

NameValue
KO009007
2011.12.05 (Created 2008.05.12)
Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
306.97054
LC/MSD Trap XCT, Agilent Technologies
LC-ESI-IT
MS3
0.80/0.75
LC/MSD Trap Control and Data Analysis
positive
308/291
[M+H]+
1.78846513572604
0.46451859012669694
291.0
[M+H]+
58345.39924398625 ppm
-16.978511179999998 Da