MassBank of North America

Spectrum KO002655 for Diethanolamine

Rating: ★★★★☆

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

SPLASH:
splash10-0005-9000000000-794a61320b2e8c5a8970
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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        Alkanolamines

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
InChIKey Create New Query Add to Query	ZBCBWPMODOFKDW-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C4H11NO2
total exact mass Create New Query Add to Query	105.078978592
SMILES Create New Query Add to Query	OCCNCCO

External Identifier	Value
cas Create New Query Add to Query	111-42-2
chebi Create New Query Add to Query	28123
kegg Create New Query Add to Query	C06772
pubchem sid Create New Query Add to Query	8992

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO002655
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 D033
exact mass Create New Query Add to Query	105.07898
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	1.8219024941468065
normalized entropy Create New Query Add to Query	0.5984197953584981
precursor m/z Create New Query Add to Query	106
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	820.2697358490456 ppm
mass error Create New Query Add to Query	-0.08694859199999883 Da