MassBank of North America

Spectrum OUF00266 for Histamine

Rating: ★★★★☆

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

SPLASH:
splash10-00di-2910000000-8c243055df15d6ce8116
Submitter:
Eiichiro Fukusaki

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
chemspider Create New Query Add to Query	753
kegg Create New Query Add to Query	C00388
pubchem Create New Query Add to Query	774

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	OUF00266
date Create New Query Add to Query	2016.01.19 (Created 2010.05.20, modified 2013.04.24)
author Create New Query Add to Query	Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
license Create New Query Add to Query	CC BY-SA
comment Create New Query Add to Query	The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.
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
helium flow Create New Query Add to Query	1 ml/min
ion source temperature Create New Query Add to Query	200 C
scan range m/z Create New Query Add to Query	85-500
column Create New Query Add to Query	CP-SIL 8 CB LOW BLEED/MS
injection temperature Create New Query Add to Query	230 C
oven temperature Create New Query Add to Query	80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
retention index Create New Query Add to Query	1879.0
retention time Create New Query Add to Query	723.828 sec
transfer line temperature Create New Query Add to Query	250 C
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	2.9243448578601865
normalized entropy Create New Query Add to Query	0.5989071242749062