MassBank of North America

Spectrum PB001708 for Glycine-Betaine

Rating: ★★★★☆

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

SPLASH:
splash10-066r-5900000000-a6291f86046f32ad3c81
Submitter:
IPB Halle Team

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 acids and derivatives
  - Class
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    Carboxylic acids and derivatives
    - Subclass
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      Amino acids, peptides, and analogues
      - Intermediate Parent 1
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        Amino acids and derivatives
        Intermediate Parent 2
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        Alpha amino acids and derivatives

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product
InChI Create New Query Add to Query	InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
InChIKey Create New Query Add to Query	KWIUHFFTVRNATP-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C5H11NO2
total exact mass Create New Query Add to Query	117.078978592
SMILES Create New Query Add to Query	O=C([O-])C[N+](C)(C)C

External Identifier	Value
pubchem cid Create New Query Add to Query	247

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	PB001708
date Create New Query Add to Query	2016.01.19 (Created 2008.05.30, modified 2013.06.04)
author Create New Query Add to Query	Schmidt J, Institute of Plant Biochemistry, Halle, Germany
license Create New Query Add to Query	CC BY-SA
exact mass Create New Query Add to Query	117.07898
instrument Create New Query Add to Query	TSQ 7000
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	20 eV
ionization Create New Query Add to Query	ESI
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	0.8905696498226616
normalized entropy Create New Query Add to Query	0.5533420350933399
precursor type Create New Query Add to Query	[M]+