Dataset

Chorismic acid

This MassBank record with Accession MSBNK-BGC_Munich-RP011403 contains the MS2 mass spectrum of Chorismic acid with the InChIkey WTFXTQVDAKGDEY-HTQZYQBOSA-N.

Chemical Info

InChI	InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1
SMILES	O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O
InChI Key	WTFXTQVDAKGDEY-HTQZYQBOSA-N
Molecular Formula	C10H10O6
Exact Mass	226.048 g/mol

Data and Resources

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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-BGC_Munich-RP011403
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:31:41.586270
MetadataModified	2025-02-09T08:45:03.567495
MetadataPublished	2017-10-22

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
30683	Brenda
HMDB0012199	Human Metabolome Database
204	Brenda
ZINC000003869471	ZINC
MTBLC17333	Metabolights
SCHEMBL812019	SureChEMBL
12039	PubChem
15538756	PubChem: Thomson Pharma
GI1BLY82Y1	FDA SRS
617-12-9	ACToR
60028187	NMRShiftDB
CB4130293	ChemicalBook
535823	eMolecules
C00251	KEGG Ligand
ISJ	PDBe
17333	ChEBI
J7.035A	Nikkaji
LANWIG	CCDC
DTXSID50210697	EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.