Dataset

Mono-iso-butyl phthalate

This MassBank record with Accession MSBNK-Antwerp_Univ-AN114729 contains the MS2 mass spectrum of Mono-iso-butyl phthalate with the InChIkey RZJSUWQGFCHNFS-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C12H14O4/c1-8(2)7-16-12(15)10-6-4-3-5-9(10)11(13)14/h3-6,8H,7H2,1-2H3,(H,13,14)
SMILES CC(C)COC(=O)C1=CC=CC=C1C(=O)O
InChI Key RZJSUWQGFCHNFS-UHFFFAOYSA-N
Molecular Formula C12H14O4
Exact Mass 222.089 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-AN114729
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:30:52.428243
MetadataModified 2024-01-11T09:30:52.608647
MetadataPublished 2021-08-06
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
J60.509C Nikkaji
90038 ChEBI
HY-113220 MedChemExpress
DTXSID5052701 EPA CompTox Dashboard
MTBLC90038 Metabolights
ZINC000005759355 ZINC
HMDB0002056 Human Metabolome Database
PD101981 ProbesDrugs
31593103 eMolecules
SCHEMBL226501 SureChEMBL
30833-53-5 ACToR
92272 PubChem
The data in this table is sourced from UniChem at EBI.