MassBank of North America

Spectrum FiehnHILIC001794 for Betaine

Rating: ★★★★☆

Originally submitted to the Fiehn Lab HILIC Library

SPLASH:
splash10-0aor-9400000000-45930e263248041a3540
Submitter:
Megan Showalter

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
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
InChI Create New Query Add to Query	InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3

Mass Spectral Metadata

Name	Value
isotope Create New Query Add to Query	M + 0
collision energy spread Create New Query Add to Query	15 eV
retention time Create New Query Add to Query	6.848017
ionization mode Create New Query Add to Query	positive
collision energy Create New Query Add to Query	35 eV
scan number Create New Query Add to Query	876
instrument type Create New Query Add to Query	LC-ESI-QTOF
instrument Create New Query Add to Query	SCIEX TripleTOF 6600
author Create New Query Add to Query	Michael Sa and Megan Showalter
ms level Create New Query Add to Query	MS2
column Create New Query Add to Query	Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
spectral entropy Create New Query Add to Query	1.562015944761706
normalized entropy Create New Query Add to Query	0.34222103118285147
precursor m/z Create New Query Add to Query	118.0857
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	10.573608828131192 ppm
mass error Create New Query Add to Query	-0.0012485919999960515 Da