MassBank of North America

Rating: ★★★★☆

Originally submitted to the MassBank High Quality Mass Spectral Database as MassBank

SPLASH:
splash10-00di-0900000000-f2ecfcae80713de17150
Submitter:
Yuji Kakazu

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)/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	207.089543276
SMILES Create New Query Add to Query	O=C(O)C(N=C(O)C)CC=1C=CC=CC1

External Identifier	Value
cas Create New Query Add to Query	2018-61-3
chebi Create New Query Add to Query	16259
kegg Create New Query Add to Query	C03519
pubchem Create New Query Add to Query	6328

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO008853
date Create New Query Add to Query	2011.12.05 (Created 2008.05.12)
author Create New Query Add to Query	Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
license Create New Query Add to Query	CC BY-NC-SA
exact mass Create New Query Add to Query	207.08954
instrument Create New Query Add to Query	LC/MSD Trap XCT, Agilent Technologies
instrument type Create New Query Add to Query	LC-ESI-IT
ms level Create New Query Add to Query	MS3
collision energy Create New Query Add to Query	0.55/0.60
whole Create New Query Add to Query	LC/MSD Trap Control and Data Analysis
ionization mode Create New Query Add to Query	positive
original precursor type Create New Query Add to Query	208/166
original precursor m/z Create New Query Add to Query	[M+H]+
spectral entropy Create New Query Add to Query	0.34942323012050097
normalized entropy Create New Query Add to Query	0.11144119748183155
precursor m/z Create New Query Add to Query	166.0
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	253599.47756626506 ppm
mass error Create New Query Add to Query	-42.097513276 Da

Spectrum KO008853 for N-Acetylphenylalanine

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

Compound Metadata

Mass Spectral Metadata