MassBank of North America

Spectrum CCMSLIB00005464466 for N-ACETYLTRYPTOPHAN

Rating: ★★★★☆

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

SPLASH:
splash10-0fka-8490000000-b3a7430c7e3aba4e29ff
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
    - 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
        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	87-32-1
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)/t12-/m0/s1
molecular formula Create New Query Add to Query	C13H14N2O3
total exact mass Create New Query Add to Query	246.100442308
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-LBPRGKRZSA-N

Mass Spectral Metadata

Name	Value
ion source Create New Query Add to Query	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	246.1
charge state Create New Query Add to Query	-1
source file Create New Query Add to Query	MSV000084495/peak/mzXML/GNPS00006_F3_n.mzXML
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	GNPS-MSMLS
author Create New Query Add to Query	Dorrestein, mpanitchpakdi, Kelly Weldon
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	2.220874441732764
normalized entropy Create New Query Add to Query	0.5424249004894306
precursor m/z Create New Query Add to Query	245.093
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.6785505910755881 ppm
mass error Create New Query Add to Query	-1.663080000184891E-4 Da