MassBank of North America

Spectrum EMBL-MCF_spec107314 for BETAINE

Rating: ★★★★★

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

SPLASH:
splash10-0006-3900000000-2cb94c32f318c83da3c0
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 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
monoisotopic mass Create New Query Add to Query	117.07897859
pubchem Create New Query Add to Query	247
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

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_pos_2_B.mzML
standard Create New Query Add to Query	339: BETAINE
retention time Create New Query Add to Query	1.277796
curatr spec id Create New Query Add to Query	spec107314
scan number Create New Query Add to Query	428
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	0.9350001329600258
normalized entropy Create New Query Add to Query	0.2776709205747989
precursor m/z Create New Query Add to Query	140.067876676867
mass accuracy Create New Query Add to Query	6.224947173300725 ppm
mass error Create New Query Add to Query	-8.719151329898978E-4 Da