Dataset

alpha-Cyclopiazonic acid

This MassBank record with Accession MSBNK-AAFC-AC000051 contains the MS2 mass spectrum of alpha-Cyclopiazonic acid with the InChIkey SZINUGQCTHLQAZ-DQYPLSBCSA-N.

Chemical Info

InChI	InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,24H,7H2,1-3H3/t12-,16+,17+/m1/s1
SMILES	CC(=O)C1=C([C@@H]2[C@@H]3[C@@H](CC4=C5C3=CNC5=CC=C4)C(N2C1=O)(C)C)O
InChI Key	SZINUGQCTHLQAZ-DQYPLSBCSA-N
Molecular Formula	C20H20N2O3
Exact Mass	336.147 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-AC000051
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:23:17.784273
MetadataModified	2024-01-11T09:23:17.934899
MetadataPublished	2017-07-07

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
HY-N6771	MedChemExpress
CB9207176	ChemicalBook
50453613	BindingDB
SCHEMBL15049041	SureChEMBL
5350	Guide to Pharmacology
MolPort-003-983-745	MolPort
CHEMBL480627	ChEMBL
22450	ChEBI
10227402	eMolecules
70102989	NMRShiftDB
PD021832	ProbesDrugs
X9TLY4580Z	FDA SRS
15471035	PubChem: Thomson Pharma
14924618	PubChem: Thomson Pharma
54682463	PubChem
DTXSID00891798	EPA CompTox Dashboard
J9.278I	Nikkaji
ZINC000100061481	ZINC
MTBLC22450	Metabolights
The data in this table is sourced from UniChem at EBI.