MassBank of North America

Spectrum MoNA023977 for METHIONINE SULFOXIMINE

Rating: ★★★★☆

SPLASH:
splash10-01t9-9000000000-3939c04405e1326a92e5
Submitter:
Ethan Stanciffe

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
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)
InChIKey Create New Query Add to Query	SXTAYKAGBXMACB-UHFFFAOYSA-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

Mass Spectral Metadata

Name	Value
instrument Create New Query Add to Query	Thermo Scientific Orbitrap ID-X
instrument type Create New Query Add to Query	LC-ESI-Orbitrap
column Create New Query Add to Query	Flow Injection
ionization Create New Query Add to Query	ESI
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	HCD (NCE 40%)
formula Create New Query Add to Query	C5H12N2O3S
molecular weight Create New Query Add to Query	180.0
exact mass Create New Query Add to Query	180.05686
origin Create New Query Add to Query	IROA_DB_for_mona_filtered_exported_addedInfo.msp
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	1.181111466440446
normalized entropy Create New Query Add to Query	0.33493780859772077
precursor m/z Create New Query Add to Query	179.04956
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.15215898864108382 ppm
mass error Create New Query Add to Query	-2.724399996623106E-5 Da