MassBank of North America

Spectrum CCMSLIB00005720805 for N-ACETYL-L-PHENYLALANINE

Rating: ★★★☆☆

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

SPLASH:
splash10-08fv-5910000000-bf3014c864929d65a11c
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

Compound Metadata

Name	Value
pubmed id Create New Query Add to Query	74839
cas number Create New Query Add to Query	2018-61-3
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)/t10-/m0/s1
molecular formula Create New Query Add to Query	C11H13NO3
total exact mass Create New Query Add to Query	207.089543276
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-JTQLQIEISA-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	qTof
exact mass Create New Query Add to Query	207.09
charge state Create New Query Add to Query	-1
source file Create New Query Add to Query	IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	PSU-MSMLS
author Create New Query Add to Query	Andrew D. Patterson, mpanitchpakdi, Philip Smith
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	2.511621731091615
normalized entropy Create New Query Add to Query	0.6267564025739757
precursor m/z Create New Query Add to Query	206.082
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	1.296940053069343 ppm
mass error Create New Query Add to Query	-2.672760000166363E-4 Da