Dataset

Bis(3,5,5-trimethylhexyl)phosphate; LC-ESI-QTOF; MS2; CE: 55eV; R=7000; [M+H]+

This MassBank record with Accession MSBNK-Antwerp_Univ-AN116511 contains the MS2 mass spectrum of Bis(3,5,5-trimethylhexyl)phosphate with the InChIkey LPOAIFBVIQAMFA-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H39O4P/c1-15(13-17(3,4)5)9-11-21-23(19,20)22-12-10-16(2)14-18(6,7)8/h15-16H,9-14H2,1-8H3,(H,19,20)
SMILES CC(CCOP(=O)(O)OCCC(C)CC(C)(C)C)CC(C)(C)C
InChI Key LPOAIFBVIQAMFA-UHFFFAOYSA-N
Molecular Formula C18H39O4P
Exact Mass 350.259 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-Antwerp_Univ-AN116511
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MetadataPublished 2021-08-09
Related Molecule
  • bis(3,5,5-trimethylhexyl) hydrogen phosphate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    8858257 surechembl
    96179 pubchem
    The data in this table is sourced from UniChem at EBI.