Dataset

S-(beta-Amino-beta-carboxyethyl)homocysteine, L(+)-Cystathionine, (R)-S-(2-Amino-2-carboxyethyl)-L-homocysteine; LC-ESI-QQ; MS2

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PS066504 contains the MS2 mass spectrum of S-(beta-Amino-beta-carboxyethyl)homocysteine, L(+)-Cystathionine, (R)-S-(2-Amino-2-carboxyethyl)-L-homocysteine with the InChIkey ILRYLPWNYFXEMH-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI 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)
SMILES C(CSCC(C(=O)O)N)C(C(=O)O)N
InChI Key ILRYLPWNYFXEMH-UHFFFAOYSA-N
Molecular Formula C7H14N2O4S
Exact Mass 222.264 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_ReSpect-PS066504
Version
Author
Maintainer
Language
MetadataPublished 2009-02-09
Related Molecule
  • 2-amino-4-(2-amino-2-carboxyethyl)sulfanylbutanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    4083111 PubChem
    535-35-3 ACToR
    535-34-2 ACToR
    30651-43-5 ACToR
    14994241 PubChem: Thomson Pharma
    14545-37-0 ACToR
    834 PubChem
    PD017244 ProbesDrugs
    60023349 NMRShiftDB
    536031 eMolecules
    SCHEMBL81860 SureChEMBL
    MCULE-8748715647 Mcule
    DTXSID50861587 EPA CompTox Dashboard
    22107 Brenda
    97906 Brenda
    MTBLC17755 Metabolights
    C00542 KEGG Ligand
    CHEMBL209241 ChEMBL
    17755 ChEBI
    LCYSTH CCDC
    J40.891C Nikkaji
    HMDB0303077 Human Metabolome Database
    The data in this table is sourced from UniChem at EBI.