MassBank of North America

Spectrum KO001242 for 3-Iodotyrosine

Rating: ★★★★☆

Originally submitted to the MassBank High Quality Mass Spectral Database as MassBank

SPLASH:
splash10-056r-0923000000-f702b07a620f77aeef9f
Submitter:
Yuji Kakazu

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.

Kingdom
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Organic compounds
- Superclass
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  Organic acids and derivatives
  - Class
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    Carboxylic acids and derivatives
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      Amino acids, peptides, and analogues
      - Intermediate Parent 1
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        Amino acids and derivatives
        Intermediate Parent 2
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        Alpha amino acids and derivatives

Compound Metadata

Name	Value
InChI Create New Query Add to Query	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
InChIKey Create New Query Add to Query	UQTZMGFTRHFAAM-ZETCQYMHSA-N
molecular formula Create New Query Add to Query	C9H10INO3
total exact mass Create New Query Add to Query	306.97054118
SMILES Create New Query Add to Query	O=C(O)C(N)CC1=CC=C(O)C(I)=C1

External Identifier	Value
cas Create New Query Add to Query	70-78-0
chebi Create New Query Add to Query	27847
kegg Create New Query Add to Query	C02515
pubchem sid Create New Query Add to Query	5525

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO001242
date Create New Query Add to Query	2016.01.19 (Created 2007.07.07, modified 2011.05.10)
author Create New Query Add to Query	Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
license Create New Query Add to Query	CC BY-NC-SA
comment Create New Query Add to Query	KEIO_ID I050
exact mass Create New Query Add to Query	306.97054
instrument Create New Query Add to Query	API3000, Applied Biosystems
instrument type Create New Query Add to Query	LC-ESI-QQ
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	20 V
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	2.2506021627155386
normalized entropy Create New Query Add to Query	0.6493865158327367
precursor m/z Create New Query Add to Query	306
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	120.04843137252416 ppm
mass error Create New Query Add to Query	0.036734819999992396 Da