MassBank of North America

Spectrum KO002480 for Na-Benzenolarginine ethylester

Rating: ★★★★☆

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

SPLASH:
splash10-0a4j-1960000000-4cac8235647b83b21387
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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  Benzenoids
  - Class
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    Benzene and substituted derivatives
    - Subclass
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      Benzoic acids and derivatives
      - Intermediate Parent 1
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        Benzamides

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18)
InChIKey Create New Query Add to Query	YQDHCCVUYCIGSW-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C15H22N4O3
total exact mass Create New Query Add to Query	306.169190564
SMILES Create New Query Add to Query	O=C(OCC)C(N=C(O)C=1C=CC=CC1)CCCNC(=N)N

External Identifier	Value
kegg Create New Query Add to Query	C01670
pubchem sid Create New Query Add to Query	4815

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO002480
date Create New Query Add to Query	2016.01.19 (Created 2007.07.07, modified 2011.05.10)
author Create New Query Add to Query	Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
license Create New Query Add to Query	CC BY-NC-SA
comment Create New Query Add to Query	KEIO_ID B026
exact mass Create New Query Add to Query	306.16919
instrument Create New Query Add to Query	API3000, Applied Biosystems
instrument type Create New Query Add to Query	LC-ESI-QQ
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	30 V
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	3.004468873751416
normalized entropy Create New Query Add to Query	0.6286652517102682
precursor m/z Create New Query Add to Query	307
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	577.0702410424068 ppm
mass error Create New Query Add to Query	-0.1771605640000189 Da