MassBank of North America

Spectrum CCMSLIB00000577905 for "3,4-DIHYDROXY-L-PHENYLALANINE"

Rating: ★★★★☆

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

SPLASH:
splash10-0udr-0900000000-791d6239bfe8cf2cb189
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
cas number Create New Query Add to Query	59-92-7
pubmed id Create New Query Add to Query	6047
molecular formula Create New Query Add to Query	C9H11NO4
total exact mass Create New Query Add to Query	197.068807832
SMILES Create New Query Add to Query	O=C(O)C(N)CC1=CC=C(O)C(O)=C1
InChI Create New Query Add to Query	InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)
InChIKey Create New Query Add to Query	WTDRDQBEARUVNC-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
ion source Create New Query Add to Query	LC-ESI
compound source Create New Query Add to Query	Commercial standard
instrument Create New Query Add to Query	Q-Exactive Plus
exact mass Create New Query Add to Query	197.069
charge state Create New Query Add to Query	0
source file Create New Query Add to Query	IROA_PLATE_pos_1_F.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	2.4619822991160207
normalized entropy Create New Query Add to Query	0.5586882578563294
precursor m/z Create New Query Add to Query	198.08
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	16.267003231056854 ppm
mass error Create New Query Add to Query	0.0032221680000077413 Da