MassBank of North America

Spectrum KO002852 for Ethanolamine

Rating: ★★★★☆

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

SPLASH:
splash10-0006-9000000000-d7979261a3716365d5ae
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
- Create New Query
- Add to Query
Organic compounds
- Superclass
  Create New Query
  Add to Query
  Organic nitrogen compounds
  - Class
    Create New Query
    Add to Query
    Organonitrogen compounds
    - Subclass
      Create New Query
      Add to Query
      Amines
      - Intermediate Parent 1
        Create New Query
        Add to Query
        Alkanolamines

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2
InChIKey Create New Query Add to Query	HZAXFHJVJLSVMW-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C2H7NO
total exact mass Create New Query Add to Query	61.052763844
SMILES Create New Query Add to Query	OCCN

External Identifier	Value
cas Create New Query Add to Query	141-43-5
chebi Create New Query Add to Query	16000
kegg Create New Query Add to Query	C00189
pubchem sid Create New Query Add to Query	3489

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO002852
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 E023
exact mass Create New Query Add to Query	61.05276
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	1.1936601666789617
normalized entropy Create New Query Add to Query	0.7416627615498881
precursor m/z Create New Query Add to Query	62
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	979.5781290322229 ppm
mass error Create New Query Add to Query	-0.060733843999997816 Da