MassBank of North America

Spectrum EMBL-MCF_spec34993 for SELENOMETHIONINE

Rating: ★★★★★

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

SPLASH:
splash10-0006-9000000000-12daa122f9886c28afdb
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	196.99550059
pubchem Create New Query Add to Query	105024
InChI Create New Query Add to Query	InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
InChIKey Create New Query Add to Query	RJFAYQIBOAGBLC-BYPYZUCNSA-N
molecular formula Create New Query Add to Query	C5H11NO2Se
total exact mass Create New Query Add to Query	196.995499892
SMILES Create New Query Add to Query	O=C(O)C(N)CC[Se]C

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_neg_2_B.mzML
standard Create New Query Add to Query	347: SELENOMETHIONINE
retention time Create New Query Add to Query	3.61285
curatr spec id Create New Query Add to Query	spec34993
scan number Create New Query Add to Query	1593
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	negative
spectral entropy Create New Query Add to Query	0.5421360891362211
normalized entropy Create New Query Add to Query	0.15787364857624825
precursor m/z Create New Query Add to Query	195.987532255622
mass accuracy Create New Query Add to Query	3.5289815124859953 ppm
mass error Create New Query Add to Query	-6.916363780078427E-4 Da