MassBank of North America

Spectrum KZ000266 for Spermidine

Rating: ★★★★☆

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

SPLASH:
splash10-00di-5910000000-48794a2dc9d682aab28f
Submitter:
Daisuke Shibata

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 nitrogen compounds
  - Class
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    Organonitrogen compounds
    - Subclass
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      Amines
      - Intermediate Parent 1
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        Secondary amines

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product
InChI Create New Query Add to Query	InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2
InChIKey Create New Query Add to Query	ATHGHQPFGPMSJY-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C7H19N3
total exact mass Create New Query Add to Query	145.15789760799998
SMILES Create New Query Add to Query	NCCCNCCCCN

External Identifier	Value
cas Create New Query Add to Query	124-20-9
kegg Create New Query Add to Query	C00315

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KZ000266
date Create New Query Add to Query	2016.01.19 (Created 2009.03.11, modified 2011.05.06)
author Create New Query Add to Query	Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
license Create New Query Add to Query	CC BY-SA
comment Create New Query Add to Query	MassBase peak ID: MDGC1_04900_P000023
exact mass Create New Query Add to Query	145.1579
instrument Create New Query Add to Query	Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
instrument type Create New Query Add to Query	GC-EI-TOF
ms level Create New Query Add to Query	MS1
column Create New Query Add to Query	DB-17MS
retention index Create New Query Add to Query	0.0
retention time Create New Query Add to Query	1919.82 sec
derivatization type Create New Query Add to Query	5 TMS
whole Create New Query Add to Query	ChromaTOF ver. 2.32 (Leco)
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	3.565017578692976
normalized entropy Create New Query Add to Query	0.7041877842165508