MassBank of North America

Spectrum KO003526 for Methionine sulfoximine

Rating: ★★★★☆

Originally submitted to the MassBank High Quality Mass Spectral Database as MassBank

SPLASH:
splash10-0a4i-9000000000-1e0a77134b81276ed1ad
Submitter:
Yuji Kakazu

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
- Create New Query
- Add to Query
Organic compounds
- Superclass
  Create New Query
  Add to Query
  Organic acids and derivatives
  - Class
    Create New Query
    Add to Query
    Carboxylic acids and derivatives
    - Subclass
      Create New Query
      Add to Query
      Amino acids, peptides, and analogues
      - Intermediate Parent 1
        Create New Query
        Add to Query
        Amino acids and derivatives
        Intermediate Parent 2
        Create New Query
        Add to Query
        Alpha amino acids and derivatives
        Intermediate Parent 3
        Create New Query
        Add to Query
        Alpha amino acids

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1
InChIKey Create New Query Add to Query	SXTAYKAGBXMACB-DPVSGNNYSA-N
molecular formula Create New Query Add to Query	C5H12N2O3S
total exact mass Create New Query Add to Query	180.05686324399997
SMILES Create New Query Add to Query	O=C(O)C(N)CCS(=O)(=N)C

External Identifier	Value
kegg Create New Query Add to Query	C03829
pubchem sid Create New Query Add to Query	6572

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO003526
date Create New Query Add to Query	2016.01.19 (Created 2007.07.07, modified 2011.05.10)
author Create New Query Add to Query	Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
license Create New Query Add to Query	CC BY-NC-SA
comment Create New Query Add to Query	KEIO_ID M114
exact mass Create New Query Add to Query	180.05686
instrument Create New Query Add to Query	API3000, Applied Biosystems
instrument type Create New Query Add to Query	LC-ESI-QQ
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	50 V
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.233992846401798
normalized entropy Create New Query Add to Query	0.5359162839003878
precursor m/z Create New Query Add to Query	181
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	358.1947182318817 ppm
mass error Create New Query Add to Query	-0.06483324399997059 Da