MassBank of North America

Spectrum KO004147 for Tyrosine methyl ester

Rating: ★★★★☆

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

SPLASH:
splash10-002b-0900000000-fc7f99a9ad75d88f3976
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
    - Subclass
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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/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/t9-/m0/s1
InChIKey Create New Query Add to Query	MWZPENIJLUWBSY-VIFPVBQESA-N
molecular formula Create New Query Add to Query	C10H13NO3
total exact mass Create New Query Add to Query	195.08954327599997
SMILES Create New Query Add to Query	O=C(OC)C(N)CC1=CC=C(O)C=C1

External Identifier	Value
cas Create New Query Add to Query	1080-06-4
chebi Create New Query Add to Query	17215
kegg Create New Query Add to Query	C03404
pubchem sid Create New Query Add to Query	6233

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO004147
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 T032
exact mass Create New Query Add to Query	195.08954
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	10 V
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.2347381447004717
normalized entropy Create New Query Add to Query	0.4271900807663611
precursor m/z Create New Query Add to Query	196
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	497.5167142855734 ppm
mass error Create New Query Add to Query	-0.09751327599997239 Da