Dataset

Mono-methyl phthalate

This MassBank record with Accession MSBNK-Antwerp_Univ-AN115126 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 https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-AN115126
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:34:56.643215
MetadataModified 2025-02-08T18:50:51.605924
MetadataPublished 2021-08-06
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
20392 PubChem
PD158446 ProbesDrugs
15219663 PubChem: Thomson Pharma
SCHEMBL40534 SureChEMBL
4376-18-5 ACToR
497269 eMolecules
MCULE-2559625268 Mcule
20044868 NMRShiftDB
HMDB0002130 Human Metabolome Database
HY-Y1097 MedChemExpress
234287 Brenda
2STT6D18JR FDA SRS
89749 ChEBI
R3O PDBe
ZINC000000391887 ZINC
J25.891A Nikkaji
247472 Brenda
DTXSID9040001 EPA CompTox Dashboard
CB1188435 ChemicalBook
CHEMBL243609 ChEMBL
The data in this table is sourced from UniChem at EBI.