Dataset

Alternariol methyl ether

This MassBank record with Accession MSBNK-AAFC-AC000065 contains the MS2 mass spectrum of Alternariol methyl ether with the InChIkey LCSDQFNUYFTXMT-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C15H12O5/c1-7-3-8(16)4-12-13(7)10-5-9(19-2)6-11(17)14(10)15(18)20-12/h3-6,16-17H,1-2H3
SMILES	CC1=CC(=CC2=C1C3=CC(=CC(=C3C(=O)O2)O)OC)O
InChI Key	LCSDQFNUYFTXMT-UHFFFAOYSA-N
Molecular Formula	C15H12O5
Exact Mass	272.068 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000065
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:22:28.296814
MetadataModified	2024-01-11T09:22:28.463894
MetadataPublished	2017-07-07

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL483526	ChEMBL
763811	eMolecules
50276157	BindingDB
ZAQHIK	CCDC
ZINC000005765088	ZINC
DTXSID30178004	EPA CompTox Dashboard
Y79STA800H	FDA SRS
MCULE-9702870667	Mcule
CB6405270	ChemicalBook
CB71312301	ChemicalBook
141315	ChEBI
143767	Brenda
MTBLC141315	Metabolights
J597.088A	Nikkaji
5360741	PubChem
60059644	NMRShiftDB
14799420	PubChem: Thomson Pharma
23452-05-3	ACToR
15417731	PubChem: Thomson Pharma
PD041605	ProbesDrugs
The data in this table is sourced from UniChem at EBI.