Dataset

Tri-p-tolyl phosphate; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+

This MassBank record with Accession MSBNK-Antwerp_Univ-AN117808 contains the MS2 mass spectrum of Tri-p-tolyl phosphate with the InChIkey BOSMZFBHAYFUBJ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3
SMILES CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C
InChI Key BOSMZFBHAYFUBJ-UHFFFAOYSA-N
Molecular Formula C21H21O4P
Exact Mass 368.118 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-AN117808
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MetadataPublished 2021-08-09
Related Molecule
  • tris(4-methylphenyl) phosphate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    5149JKD098 FDA SRS
    MCULE-8178529561 Mcule
    SCHEMBL21582 SureChEMBL
    6529 PubChem
    14803851 PubChem: Thomson Pharma
    78-32-0 ACToR
    718545 eMolecules
    CHEMBL1596847 ChEMBL
    ZINC000001577195 ZINC
    J1.952F Nikkaji
    DTXSID5052676 EPA CompTox Dashboard
    CB5270004 ChemicalBook
    HMDB0259136 Human Metabolome Database
    The data in this table is sourced from UniChem at EBI.