MassBank of North America

Spectrum KO008809 for N1-Acetylspermine

Rating: ★★★★☆

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

SPLASH:
splash10-03di-0900000000-2b9ff6380c30a974293f
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
    - Subclass
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      Carboxylic acid derivatives
      - Intermediate Parent 1
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        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	244.22631151599998
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 Create New Query Add to Query	5564

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO008809
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	244.22631
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	0.65/0.60
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	245/129
original precursor m/z Create New Query Add to Query	[M+H]+
spectral entropy Create New Query Add to Query	0.36272894417920726
normalized entropy Create New Query Add to Query	0.15126971902984676
precursor m/z Create New Query Add to Query	129.0
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	901040.9419844961 ppm
mass error Create New Query Add to Query	-116.23428151599998 Da