MassBank of North America

Rating: ★★★☆☆

Originally submitted to the Global Natural Product Social Molecular Networking Library as GNPS

SPLASH:
splash10-00kr-0900000000-3d91daba9ce79594dc8f
Submitter:
GNPS Team

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
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        Amino acids and derivatives
        Intermediate Parent 2
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        Alpha amino acids and derivatives

Compound Metadata

Name	Value
pubmed id Create New Query Add to Query	6057
cas number Create New Query Add to Query	140-43-2
InChI Create New Query Add to Query	InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
InChIKey Create New Query Add to Query	OUYCCCASQSFEME-QMMMGPOBSA-N
molecular formula Create New Query Add to Query	C9H11NO3
total exact mass Create New Query Add to Query	181.07389321199997
SMILES Create New Query Add to Query	O=C(O)C(N)CC1=CC=C(O)C=C1

Mass Spectral Metadata

Name	Value
ion source Create New Query Add to Query	DI-ESI
compound source Create New Query Add to Query	Commercial
instrument Create New Query Add to Query	Orbitrap
exact mass Create New Query Add to Query	181.074
charge state Create New Query Add to Query	1
source file Create New Query Add to Query	Tyrosine2.mzXML
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	GNPS-EMBL-MCF
author Create New Query Add to Query	Alexandrov Theodore, pphapale, Prasad
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.575815921180314
normalized entropy Create New Query Add to Query	0.4729049241630908
precursor m/z Create New Query Add to Query	182.09
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	44.685529134109714 ppm
mass error Create New Query Add to Query	0.008136788000030037 Da

Spectrum CCMSLIB00000479747 for Tyrosine

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

Compound Metadata

Mass Spectral Metadata