Dataset

Mono-methyl phthalate

This MassBank record with Accession MSBNK-Antwerp_Univ-AN115128 contains the MS2 mass spectrum of Mono-methyl phthalate with the InChIkey FNJSWIPFHMKRAT-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11)
SMILES COC(=O)C1=CC=CC=C1C(=O)O
InChI Key FNJSWIPFHMKRAT-UHFFFAOYSA-N
Molecular Formula C9H8O4
Exact Mass 180.042 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-AN115128
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:31:17.815621
MetadataModified 2024-01-11T09:31:17.997501
MetadataPublished 2021-08-06
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL243609 ChEMBL
497269 eMolecules
20044868 NMRShiftDB
247472 Brenda
MCULE-2559625268 Mcule
J25.891A Nikkaji
20392 PubChem
PD158446 ProbesDrugs
15219663 PubChem: Thomson Pharma
SCHEMBL40534 SureChEMBL
4376-18-5 ACToR
HY-Y1097 MedChemExpress
234287 Brenda
ZINC000000391887 ZINC
89749 ChEBI
DTXSID9040001 EPA CompTox Dashboard
2STT6D18JR FDA SRS
HMDB0002130 Human Metabolome Database
CB1188435 ChemicalBook
The data in this table is sourced from UniChem at EBI.