MassBank of North America

Spectrum EMBL-MCF_spec107858 for SELENOMETHIONINE

Rating: ★★★★★

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

SPLASH:
splash10-0kai-2900000000-2b939a421d564d6e17a8
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_pos_2_B.mzML
standard Create New Query Add to Query	347: SELENOMETHIONINE
retention time Create New Query Add to Query	3.3010916
curatr spec id Create New Query Add to Query	spec107858
scan number Create New Query Add to Query	1118
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	2.149211413097778
normalized entropy Create New Query Add to Query	0.5714163955622088
precursor m/z Create New Query Add to Query	198.002510313537
mass accuracy Create New Query Add to Query	4.846294430768907 ppm
mass error Create New Query Add to Query	-9.595784630107573E-4 Da