Dataset

Triethyl citrate; GC-APCI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU500204 contains the MS2 mass spectrum of Triethyl citrate with the InChIkey DOOTYTYQINUNNV-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3
SMILES CCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)O
InChI Key DOOTYTYQINUNNV-UHFFFAOYSA-N
Molecular Formula C12H20O7
Exact Mass 276.121 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU500204
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Maintainer
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MetadataPublished 2021-04-19
Related Molecule
  • triethyl 2-hydroxypropane-1,2,3-tricarboxylate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL464988 ChEMBL
    DTXSID0040701 EPA CompTox Dashboard
    ZINC000001648322 ZINC
    J4.215C Nikkaji
    TRIETHYL CITRATE rxnorm
    TRIETHYL CITRATE clinicaltrials
    168426 ChEBI
    HY-W011602 MedChemExpress
    SCHEMBL23465 SureChEMBL
    MCULE-2138016738 Mcule
    HMDB0034263 Human Metabolome Database
    CB5854363 ChemicalBook
    167400 Brenda
    6506 PubChem
    PD124132 ProbesDrugs
    DB16827 DrugBank
    14897389 PubChem: Thomson Pharma
    172820-60-9 ACToR
    77-93-0 ACToR
    8Z96QXD6UM FDA SRS
    478460 eMolecules
    The data in this table is sourced from UniChem at EBI.