Dataset

Diallyl phthalate

This MassBank record with Accession MSBNK-Athens_Univ-AU501810 contains the MS2 mass spectrum of Diallyl phthalate with the InChIkey QUDWYFHPNIMBFC-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C14H14O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h3-8H,1-2,9-10H2
SMILES C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C
InChI Key QUDWYFHPNIMBFC-UHFFFAOYSA-N
Molecular Formula C14H14O4
Exact Mass 246.089 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-AU501810
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:42:59.165421
MetadataModified 2025-02-08T19:08:07.398818
MetadataPublished 2021-04-20
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
20096815 NMRShiftDB
SCHEMBL15174 SureChEMBL
F79L0UL6ST FDA SRS
CB0246486 ChemicalBook
493391 eMolecules
15122077 PubChem: Thomson Pharma
124743-27-7 ACToR
131-17-9 ACToR
8560 PubChem
CHEMBL1329372 ChEMBL
J60.333C Nikkaji
ZINC000001688261 ZINC
HMDB0251127 Human Metabolome Database
DTXSID7020392 EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.