MassBank of North America

Spectrum PB000448 for Cystine

Rating: ★★★★☆

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

SPLASH:
splash10-00di-9200000000-bbc54abecad93085c207
Submitter:
IPB Halle 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
compound class Create New Query Add to Query	Natural Product; amino acid
InChI Create New Query Add to Query	InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
InChIKey Create New Query Add to Query	LEVWYRKDKASIDU-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C6H12N2O4S2
total exact mass Create New Query Add to Query	240.023848864
SMILES Create New Query Add to Query	O=C(O)C(N)CSSCC(N)C(=O)O

External Identifier	Value
kegg Create New Query Add to Query	C00491
pubchem cid Create New Query Add to Query	595

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	PB000448
date Create New Query Add to Query	2016.01.19 (Created 2008.01.02, modified 2013.06.04)
author Create New Query Add to Query	Boettcher C, Institute of Plant Biochemistry, Halle, Germany
license Create New Query Add to Query	CC BY-SA
exact mass Create New Query Add to Query	240.02385
instrument Create New Query Add to Query	API QSTAR Pulsar i
instrument type Create New Query Add to Query	LC-ESI-QTOF
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	40 eV
ionization Create New Query Add to Query	ESI
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	1.6927864951216254
normalized entropy Create New Query Add to Query	0.45888907896781095
precursor type Create New Query Add to Query	[M+H]+
precursor m/z Create New Query Add to Query	241.031818864
mass accuracy Create New Query Add to Query	0.0 ppm
mass error Create New Query Add to Query	0.0 Da