MassBank of North America

Spectrum KO003131 for Histamine

Rating: ★★★★☆

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

SPLASH:
splash10-015a-9000000000-f51ad8a8259595600938
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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        Primary amines

Compound Metadata

Name	Value
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 sid Create New Query Add to Query	3678

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO003131
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 H058
exact mass Create New Query Add to Query	111.07965
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	2.0601667427561527
normalized entropy Create New Query Add to Query	0.6996805698243331
precursor m/z Create New Query Add to Query	112
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	782.2972142856242 ppm
mass error Create New Query Add to Query	-0.08761728799998991 Da