Dataset

Edetic acid (EDTA); LC-ESI-QFT; MS2; CE: 30%; R=15000; [M-H]-

This MassBank record with Accession MSBNK-Eawag-EQ500552 contains the MS2 mass spectrum of Edetic acid (EDTA) with the InChIkey KCXVZYZYPLLWCC-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
SMILES C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
InChI Key KCXVZYZYPLLWCC-UHFFFAOYSA-N
Molecular Formula C10H16N2O8
Exact Mass 292.091 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ500552
Version
Author
Maintainer
Language
MetadataPublished 2021-03-16
Related Molecule
  • 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00974 drugbank
    CHEBI:4735 chebi
    EDT rcsb_pdb
    CHEMBL858 chembl
    1373 surechembl
    5315227 surechembl
    173165358 pubchem
    5232305 pubchem
    6049 pubchem
    9G34HU7RV0 fdasrs
    EDT pdbe
    PD002353 probes_and_drugs
    EDTAXX CCDC
    10903 brenda
    155929 brenda
    21 brenda
    2726 brenda
    32448 brenda
    47625 brenda
    47626 brenda
    50013 brenda
    HMDB0015109 hmdb
    DTXSID6022977 comptox
    NCT00044213 clinicaltrials
    NCT00294502 clinicaltrials
    NCT01588756 clinicaltrials
    NCT02618317 clinicaltrials
    NCT03419429 clinicaltrials
    NCT03477422 clinicaltrials
    NCT03853200 clinicaltrials
    NCT04786327 clinicaltrials
    NCT04789928 clinicaltrials
    NCT04893577 clinicaltrials
    Molport-001-788-408 molport
    987 drugcentral
    50330325 bindingdb
    The data in this table is sourced from UniChem at EBI.