Dataset

Benz[a]anthracene

This MassBank record with Accession MSBNK-Athens_Univ-AU590418 contains the MS2 mass spectrum of Benz[a]anthracene with the InChIkey DXBHBZVCASKNBY-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H
SMILES C1=CC2=C(C=C1)C=C1C(C=CC3=C1C=CC=C3)=C2
InChI Key DXBHBZVCASKNBY-UHFFFAOYSA-N
Molecular Formula C18H12
Exact Mass 228.094 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-AU590418
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:47:15.688783
MetadataModified 2025-02-08T19:08:46.926232
MetadataPublished 2019-11-21
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
J2.320E Nikkaji
BEANTR CCDC
HMDB0248969 Human Metabolome Database
ZINC000001661474 ZINC
DTXSID5023902 EPA CompTox Dashboard
CHEMBL1873684 ChEMBL
C14317 KEGG Ligand
14970071 PubChem: Thomson Pharma
5954 PubChem
C5PLF6152K FDA SRS
56-55-3 ACToR
479477 eMolecules
CB6690674 ChemicalBook
56767 Brenda
125451 Brenda
MCULE-7567845260 Mcule
51348 ChEBI
SCHEMBL55324 SureChEMBL
The data in this table is sourced from UniChem at EBI.