MassBank of North America

Spectrum CCMSLIB00005720685 for CYSTATHIONINE

Rating: ★★★★☆

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

SPLASH:
splash10-0059-5950000000-2f80a834aafd082221fd
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
        Intermediate Parent 3
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        Cysteine 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
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)/t4-,5-/m0/s1
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
InChIKey Create New Query Add to Query	ILRYLPWNYFXEMH-WHFBIAKZSA-N

Mass Spectral Metadata

Name	Value
ionization mode Create New Query Add to Query	negative
ion source Create New Query Add to Query	ESI
compound source Create New Query Add to Query	Commercial
instrument Create New Query Add to Query	qTof
exact mass Create New Query Add to Query	222.067
charge state Create New Query Add to Query	-1
source file Create New Query Add to Query	IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	PSU-MSMLS
author Create New Query Add to Query	Andrew D. Patterson, mpanitchpakdi, Philip Smith
spectral entropy Create New Query Add to Query	2.7716547389074466
normalized entropy Create New Query Add to Query	0.9252010813433907
precursor m/z Create New Query Add to Query	221.06
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	0.6872704243562089 ppm
mass error Create New Query Add to Query	-1.5192800000818352E-4 Da