MassBank of North America

Spectrum EMBL-MCF_spec353469 for L-METHIONINE

Rating: ★★★★★

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

SPLASH:
splash10-0udi-2900000000-7b9b38e1f3a06d4dc9eb
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
pubchem Create New Query Add to Query	6137
monoisotopic mass Create New Query Add to Query	149.05104976
InChI Create New Query Add to Query	InChI=1S/C5H11NO2S/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	FFEARJCKVFRZRR-BYPYZUCNSA-N
molecular formula Create New Query Add to Query	C5H11NO2S
total exact mass Create New Query Add to Query	149.051049592
SMILES Create New Query Add to Query	O=C(O)C(N)CCSC

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	Amino_acid_Std_mic_pos.mzML
standard Create New Query Add to Query	13: L-METHIONINE
retention time Create New Query Add to Query	4.6289605
curatr spec id Create New Query Add to Query	spec353469
scan number Create New Query Add to Query	3377
collision energy Create New Query Add to Query	30.0 eV
column Create New Query Add to Query	Xbridge Amide (100x 2.1mm; 2.6uM)
method id Create New Query Add to Query	HILIC_BA1
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	30.0
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	1.723370112661376
normalized entropy Create New Query Add to Query	0.6215743787882054
precursor m/z Create New Query Add to Query	150.058165918233
mass accuracy Create New Query Add to Query	5.688952425797711 ppm
mass error Create New Query Add to Query	-8.536737670112871E-4 Da