Spectrum KO003231 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
306.97054117999994
O=C(O)C(N)CC1=CC=C(O)C(I)=C1

Mass Spectral Metadata

NameValue
KO003231
2016.01.19 (Created 2007.07.07, modified 2011.05.10)
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID I050
306.97054
API3000, Applied Biosystems
LC-ESI-QQ
MS2
50 V
positive
2.5854923135554495
0.8245884493807888
308
[M+H]+
69.76889610408668 ppm
0.021488820000058695 Da