MassBank of North America

Spectrum CCMSLIB00000848575 for NCGC00180645-03!2-acetamido-3-(1H-indol-3-yl)propanoic acid

Rating: ★★★★☆

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

SPLASH:
splash10-0a5j-0900000000-cd8488b969ccb534f9be
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
      - Intermediate Parent 1
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        Amino acids and derivatives
        Intermediate Parent 2
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        Alpha amino acids and derivatives
        Intermediate Parent 3
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        N-acyl-alpha amino acids and derivatives

Compound Metadata

Name	Value
cas number Create New Query Add to Query	n/a
pubmed id Create New Query Add to Query	n/a
InChI Create New Query Add to Query	InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
molecular formula Create New Query Add to Query	C13H14N2O3
total exact mass Create New Query Add to Query	246.10044230799997
SMILES Create New Query Add to Query	O=C(O)C(N=C(O)C)CC1=CNC=2C=CC=CC21
InChIKey Create New Query Add to Query	DZTHIGRZJZPRDV-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	isolated
instrument Create New Query Add to Query	Maxis II HD Q-TOF Bruker
exact mass Create New Query Add to Query	246.1
charge state Create New Query Add to Query	1
ionization mode Create New Query Add to Query	positive
source file Create New Query Add to Query	C11_RC11_01_2754.mzXML
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
author Create New Query Add to Query	mwang87, Jadhav/Dorrestein, lfnothias
spectral entropy Create New Query Add to Query	2.98898237780168
normalized entropy Create New Query Add to Query	0.776329296174025
precursor m/z Create New Query Add to Query	247.107
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	5.7153702645842 ppm
mass error Create New Query Add to Query	-0.0014123079999706079 Da