MassBank of North America

Spectrum KO002263 for N1-Acetylspermine

Rating: ★★★★☆

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

SPLASH:
splash10-0002-0090000000-c97bc5d03865a29035da
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
- Create New Query
- Add to Query
Organic compounds
- Superclass
  Create New Query
  Add to Query
  Organic acids and derivatives
  - Class
    Create New Query
    Add to Query
    Carboxylic acids and derivatives
    - Subclass
      Create New Query
      Add to Query
      Carboxylic acid derivatives
      - Intermediate Parent 1
        Create New Query
        Add to Query
        Carboxylic acid amides

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)
InChIKey Create New Query Add to Query	GUNURVWAJRRUAV-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C12H28N4O
total exact mass Create New Query Add to Query	244.226311516
SMILES Create New Query Add to Query	OC(=NCCCNCCCCNCCCN)C

External Identifier	Value
cas Create New Query Add to Query	77928-70-2
chebi Create New Query Add to Query	17312
kegg Create New Query Add to Query	C02567
pubchem sid Create New Query Add to Query	5564

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO002263
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 A111
exact mass Create New Query Add to Query	244.22631
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	10 V
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	0.4314671457708074
normalized entropy Create New Query Add to Query	0.11206509214845933
precursor m/z Create New Query Add to Query	245
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	956.2510857143266 ppm
mass error Create New Query Add to Query	-0.23428151600001001 Da