MassBank of North America

Spectrum PB000483 for Spermidine

Rating: ★★★★☆

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

SPLASH:
splash10-0092-5900000000-4bd537f0811cc264f2cb
Submitter:
IPB Halle Team

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; biogenic amine
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
kegg Create New Query Add to Query	C00315
pubchem cid Create New Query Add to Query	1102

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	PB000483
date Create New Query Add to Query	2016.01.19 (Created 2008.01.02, modified 2013.06.04)
author Create New Query Add to Query	Boettcher C, Institute of Plant Biochemistry, Halle, Germany
license Create New Query Add to Query	CC BY-SA
exact mass Create New Query Add to Query	145.1579
instrument Create New Query Add to Query	API QSTAR Pulsar i
instrument type Create New Query Add to Query	LC-ESI-QTOF
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	15 eV
ionization Create New Query Add to Query	ESI
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.6777703861924755
normalized entropy Create New Query Add to Query	0.7635862093926246
precursor type Create New Query Add to Query	[M+H]+
precursor m/z Create New Query Add to Query	146.16586760799999
mass accuracy Create New Query Add to Query	0.0 ppm
mass error Create New Query Add to Query	0.0 Da