MassBank of North America

Spectrum KO002496 for Bis(3-Aminopropyl)amine

Rating: ★★★★☆

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

SPLASH:
splash10-05fr-9000000000-a67dcf5d82b9e101ede8
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 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
InChI Create New Query Add to Query	InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2
InChIKey Create New Query Add to Query	OTBHHUPVCYLGQO-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C6H17N3
total exact mass Create New Query Add to Query	131.14224754399999
SMILES Create New Query Add to Query	NCCCNCCCN

External Identifier	Value
cas Create New Query Add to Query	56-18-8
chebi Create New Query Add to Query	16841
kegg Create New Query Add to Query	C03375
pubchem sid Create New Query Add to Query	6210

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO002496
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 B040
exact mass Create New Query Add to Query	131.14225
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	40 V
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.6142593277344848
normalized entropy Create New Query Add to Query	0.6496257426298913
precursor m/z Create New Query Add to Query	132
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	1138.011696969591 ppm
mass error Create New Query Add to Query	-0.150217543999986 Da