MassBank of North America

Spectrum KO001477 for Methionine sulfoximine

Rating: ★★★★☆

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

SPLASH:
splash10-004i-1900000000-27bef1c5905f32f1fdc9
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
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Organic compounds
- Superclass
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  Organic acids and derivatives
  - Class
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    Carboxylic acids and derivatives
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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
        Intermediate Parent 3
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        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	180.056863244
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	KO001477
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	10 V
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	0.5162461563851815
normalized entropy Create New Query Add to Query	0.22420285702184747
precursor m/z Create New Query Add to Query	179
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	277.023709497254 ppm
mass error Create New Query Add to Query	-0.04958724400000847 Da