MassBank of North America

Spectrum EMBL-MCF_spec285466 for N-ACETYL-L-PHENYLALANINE

Rating: ★★★★★

Originally submitted to the EMBL - Metabolomics Core Facility Spectral Library as EMBL-MCF

SPLASH:
splash10-03di-5910000000-51389d9cea0feaf94281
Submitter:
Prasad Phapale

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

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	207.08954328
pubchem Create New Query Add to Query	74839
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
InChIKey Create New Query Add to Query	CBQJSKKFNMDLON-JTQLQIEISA-N
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

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_retest_neg_Mix_67.mzML
standard Create New Query Add to Query	640: N-ACETYL-L-PHENYLALANINE
retention time Create New Query Add to Query	1.4992386
curatr spec id Create New Query Add to Query	spec285466
scan number Create New Query Add to Query	763
collision energy Create New Query Add to Query	35.0 eV
column Create New Query Add to Query	Luna Amino (150x 2 mm; 3uM)
method id Create New Query Add to Query	HILIC_BA2
mobile phase Create New Query Add to Query	7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)
normalized collion energy Create New Query Add to Query	35.0
instrument Create New Query Add to Query	Thermo Q-Exactive Plus
instrument type Create New Query Add to Query	LC-ESI-QFT
ms level Create New Query Add to Query	MS2
author Create New Query Add to Query	Prasad Phapale
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	1.6728581986431812
normalized entropy Create New Query Add to Query	0.5584137853075181
precursor m/z Create New Query Add to Query	206.081485693911
mass accuracy Create New Query Add to Query	3.792587608530404 ppm
mass error Create New Query Add to Query	-7.815820889902625E-4 Da