Dataset

Chrysene

This MassBank record with Accession MSBNK-Athens_Univ-AU590903 contains the MS2 mass spectrum of Chrysene with the InChIkey WDECIBYCCFPHNR-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H
SMILES	C1=CC2=C(C=C1)C1=C(C=C2)C2=C(C=CC=C2)C=C1
InChI Key	WDECIBYCCFPHNR-UHFFFAOYSA-N
Molecular Formula	C18H12
Exact Mass	228.094 g/mol

Data and Resources

ChryseneHTML
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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU590903
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:49:52.261553
MetadataModified	2025-02-08T19:04:26.498660
MetadataPublished	2019-11-21
Related Molecule

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
70108745	NMRShiftDB
PD126154	ProbesDrugs
15464345	PubChem: Thomson Pharma
218-01-9	ACToR
65777-08-4	ACToR
084HCM49PT	FDA SRS
500537	eMolecules
SCHEMBL27115	SureChEMBL
51687	ChEBI
9171	PubChem
MCULE-1013675596	Mcule
MTBLC51687	Metabolights
35043	Brenda
CB9853344	ChemicalBook
J9.274F	Nikkaji
HMDB0250216	Human Metabolome Database
DTXSID0022432	EPA CompTox Dashboard
ZINC000001693315	ZINC
HY-121107	MedChemExpress
CRYSEN	CCDC
50128870	BindingDB
C14222	KEGG Ligand
CHEMBL85685	ChEMBL
The data in this table is sourced from UniChem at EBI.