Dataset

Tri(butoxyethyl)phosphate; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU246703 contains the MS2 mass spectrum of Tri(butoxyethyl)phosphate with the InChIkey WTLBZVNBAKMVDP-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3
SMILES CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC
InChI Key WTLBZVNBAKMVDP-UHFFFAOYSA-N
Molecular Formula C18H39O7P
Exact Mass 398.243 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-AU246703
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MetadataPublished 2019-04-08
Related Molecule
  • tris(2-butoxyethyl) phosphate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    ZINC000003861027 ZINC
    CB1312263 ChemicalBook
    SCHEMBL37268 SureChEMBL
    PD167506 ProbesDrugs
    RYA6940G86 FDA SRS
    6540 PubChem
    78-51-3 ACToR
    14830379 PubChem: Thomson Pharma
    119166-98-2 ACToR
    480502 eMolecules
    35038 ChEBI
    C14446 KEGG Ligand
    CHEMBL1534811 ChEMBL
    HMDB0259275 Human Metabolome Database
    J2.828B Nikkaji
    DTXSID5021758 EPA CompTox Dashboard
    The data in this table is sourced from UniChem at EBI.