Dataset

Edetic acid (EDTA); LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ500501 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-EQ500501
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
    EDT PDBe
    C00284 KEGG Ligand
    DB00974 DrugBank
    CHEMBL858 ChEMBL
    EDETIC ACID rxnorm
    EDETATE rxnorm
    EDETIC ACID clinicaltrials
    21 Brenda
    EDETIC ACID DailyMed
    DTXSID6022977 EPA CompTox Dashboard
    987 DrugCentral
    J4.406G Nikkaji
    EDTAXX CCDC
    50330325 BindingDB
    5232305 PubChem
    9G34HU7RV0 FDA SRS
    2726 Brenda
    50013 Brenda
    32448 Brenda
    47626 Brenda
    155929 Brenda
    10903 Brenda
    47625 Brenda
    HMDB0015109 Human Metabolome Database
    LSM-45734 LINCS
    CB9853940 ChemicalBook
    ZINC000019364242 ZINC
    PA449439 PharmGKB
    SCHEMBL1373 SureChEMBL
    10016980 NMRShiftDB
    MCULE-1868494404 Mcule
    6049 PubChem
    14775754 PubChem: Thomson Pharma
    4735 ChEBI
    EDTA Atlas
    13440-78-3 ACToR
    60-00-4 ACToR
    PD002353 ProbesDrugs
    475504 eMolecules
    The data in this table is sourced from UniChem at EBI.