MassBank of North America

Spectrum PR010122 for Histamine

Rating: ★★★☆☆

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

SPLASH:
splash10-00di-9710000000-bf79b524c104e1cc94ba
Submitter:
RIKEN Plant Science Center 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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        Primary amines

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product
InChI Create New Query Add to Query	InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
InChIKey Create New Query Add to Query	NTYJJOPFIAHURM-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C5H9N3
total exact mass Create New Query Add to Query	111.07964728799999
SMILES Create New Query Add to Query	N1=CNC(=C1)CCN

External Identifier	Value
cas Create New Query Add to Query	51-45-6
chebi Create New Query Add to Query	18295
kegg Create New Query Add to Query	C00388
pubchem Create New Query Add to Query	3678

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	PR010122
date Create New Query Add to Query	2016.01.19 (Created 2006.12.21, modified 2011.05.06)
author Create New Query Add to Query	Kusano M, Fukushima A, Plant Science Center, RIKEN.
license Create New Query Add to Query	CC BY-SA
exact mass Create New Query Add to Query	111.07965
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
retention index Create New Query Add to Query	1876.8
retention time Create New Query Add to Query	451.939 sec
derivatization formula Create New Query Add to Query	C14H33N3Si3
derivatization mass Create New Query Add to Query	327.19823
derivatization type Create New Query Add to Query	3 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	2.685677057911839
normalized entropy Create New Query Add to Query	0.5553185504036798