MassBank of North America

Spectrum CCMSLIB00000577955 for L-CYSTATHIONINE

Rating: ★★★★☆

Originally submitted to the Global Natural Product Social Molecular Networking Library as GNPS

SPLASH:
splash10-001i-3900000000-bb7beb15f894cfe61edb
Submitter:
GNPS Team

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
cas number Create New Query Add to Query	56-88-2
pubmed id Create New Query Add to Query	439258
molecular formula Create New Query Add to Query	C7H14N2O4S
total exact mass Create New Query Add to Query	222.067427928
SMILES Create New Query Add to Query	O=C(O)C(N)CSCCC(N)C(=O)O
InChI Create New Query Add to Query	InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
InChIKey Create New Query Add to Query	ILRYLPWNYFXEMH-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
mass accuracy Create New Query Add to Query	20.629693383591103 ppm
mass error Create New Query Add to Query	0.004602072000011503 Da
ion source Create New Query Add to Query	LC-ESI
compound source Create New Query Add to Query	Commercial standard
instrument Create New Query Add to Query	Q-Exactive Plus
exact mass Create New Query Add to Query	222.067
charge state Create New Query Add to Query	0
source file Create New Query Add to Query	IROA_PLATE_pos_2_E.mzXML
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	GNPS-EMBL-MCF
author Create New Query Add to Query	Alexandrov Theodore, pphapale, Prasad
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.4944512940848298
normalized entropy Create New Query Add to Query	0.3337812981262154
precursor m/z Create New Query Add to Query	223.08
precursor type Create New Query Add to Query	[M+H]+