MassBank of North America

Spectrum VF-NPL-LTQ000579 for N-acetylphenylalanine

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-03di-0900000000-151d1ceb502fad6384fe
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
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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

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)
molecular formula Create New Query Add to Query	C11H13NO3
total exact mass Create New Query Add to Query	207.08954327599997
SMILES Create New Query Add to Query	O=C(O)C(N=C(O)C)CC=1C=CC=CC1
InChIKey Create New Query Add to Query	CBQJSKKFNMDLON-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
collision energy Create New Query Add to Query	35
raw filename Create New Query Add to Query	MX_C1_13_p22_D05_POS_iTree_02.raw
ionization mode Create New Query Add to Query	positive
instrument type Create New Query Add to Query	Linear Ion Trap
instrument Create New Query Add to Query	Thermo Finnigan LTQ
author Create New Query Add to Query	Arpana Vaniya
source introduction Create New Query Add to Query	direct infusion
source voltage Create New Query Add to Query	3.50 kV
capillary temperature Create New Query Add to Query	275 C
ion source Create New Query Add to Query	ESI Ion Max
spectral entropy Create New Query Add to Query	0.4313439425965214
normalized entropy Create New Query Add to Query	0.39262617671922856
precursor m/z Create New Query Add to Query	208.09109739823774
precursor type Create New Query Add to Query	M-H
mass accuracy Create New Query Add to Query	9653.60915173282 ppm
mass error Create New Query Add to Query	2.008830122237754 Da