Dataset

Tri-o-tolyl phosphate

This MassBank record with Accession MSBNK-Antwerp_Univ-AN117704 contains the MS2 mass spectrum of Tri-o-tolyl phosphate with the InChIkey YSMRWXYRXBRSND-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H21O4P/c1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3/h4-15H,1-3H3
SMILES CC1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C)OC3=CC=CC=C3C
InChI Key YSMRWXYRXBRSND-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-AN117704
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:32:16.189100
MetadataModified 2025-02-08T18:50:14.515077
MetadataPublished 2021-08-09
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
6527 PubChem
ZINC000001555526 ZINC
CHEMBL3181798 ChEMBL
HMDB0259135 Human Metabolome Database
J134.726H Nikkaji
DTXSID6032192 EPA CompTox Dashboard
SCHEMBL35762 SureChEMBL
15251569 PubChem: Thomson Pharma
1336-40-9 ACToR
78-30-8 ACToR
1330-78-5 ACToR
X8II18JD0A FDA SRS
717795 eMolecules
22376 Brenda
147115 Brenda
82063 BindingDB
CB3466623 ChemicalBook
The data in this table is sourced from UniChem at EBI.