MassBank of North America

Spectrum VF-NPL-QEHF000856 for N-acetyltryptophan

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-052r-0910000000-3ee1b250df38953fce99
Submitter:
Arpana Vaniya

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
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
collision energy Create New Query Add to Query	35HCD
raw filename Create New Query Add to Query	MX_C1_14_p13_G11_POS_QEHF_18.raw
averaged scans Create New Query Add to Query	12
ionization mode Create New Query Add to Query	positive
instrument type Create New Query Add to Query	ESI-QFT
instrument Create New Query Add to Query	Thermo Q Exactive HF
author Create New Query Add to Query	Arpana Vaniya
ms level Create New Query Add to Query	MS2
source introduction Create New Query Add to Query	direct injection
spectral entropy Create New Query Add to Query	2.865428193269292
normalized entropy Create New Query Add to Query	0.5204824041144716
precursor m/z Create New Query Add to Query	247.1077117919922
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	2.834860970960303 ppm
mass error Create New Query Add to Query	-7.005160077824257E-4 Da