MassBank of North America

Spectrum EMBL-MCF_spec103146 for DIETHANOLAMINE

Rating: ★★★★★

Originally submitted to the EMBL - Metabolomics Core Facility Spectral Library as EMBL-MCF

SPLASH:
splash10-0abi-9500000000-52da751a9d4d0ced7233
Submitter:
Prasad Phapale

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
monoisotopic mass Create New Query Add to Query	105.07897859
pubchem Create New Query Add to Query	8113
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

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_pos_1_H.mzML
standard Create New Query Add to Query	317: DIETHANOLAMINE
retention time Create New Query Add to Query	2.3830892
curatr spec id Create New Query Add to Query	spec103146
scan number Create New Query Add to Query	806
collision energy Create New Query Add to Query	35.0 eV
column Create New Query Add to Query	Luna Amino (150x 2 mm; 3uM)
method id Create New Query Add to Query	HILIC_BA2
mobile phase Create New Query Add to Query	7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)
normalized collion energy Create New Query Add to Query	35.0
instrument Create New Query Add to Query	Thermo Q-Exactive Plus
instrument type Create New Query Add to Query	LC-ESI-QFT
ms level Create New Query Add to Query	MS2
author Create New Query Add to Query	Prasad Phapale
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.1613596808964959
normalized entropy Create New Query Add to Query	0.4527807449757461
precursor m/z Create New Query Add to Query	106.086384706851
mass accuracy Create New Query Add to Query	5.315339480652093 ppm
mass error Create New Query Add to Query	-5.638851489919716E-4 Da