Dataset

Limocitrin

This MassBank record with Accession MSBNK-Washington_State_Univ-BML01619 contains the MS2 mass spectrum of Limocitrin with the InChIkey IBXCKSUZOFKGSB-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C17H14O8/c1-23-11-5-7(3-4-8(11)18)15-14(22)13(21)12-9(19)6-10(20)16(24-2)17(12)25-15/h3-6,18-20,22H,1-2H3
SMILES COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC)O)O
InChI Key IBXCKSUZOFKGSB-UHFFFAOYSA-N
Molecular Formula C17H14O8
Exact Mass 346.069 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML01619
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:26:36.861596
MetadataModified 2024-01-11T22:26:37.086547
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL452488 ChEMBL
10531241 eMolecules
HMDB0029516 Human Metabolome Database
CB11441784 ChemicalBook
168450 ChEBI
ZINC000005999143 ZINC
DTXSID80197629 EPA CompTox Dashboard
LMPK12113241 LipidMaps
MCULE-8971452449 Mcule
5489485 PubChem
60022546 NMRShiftDB
14900605 PubChem: Thomson Pharma
489-33-8 ACToR
J11.766H Nikkaji
SCHEMBL3688642 SureChEMBL
The data in this table is sourced from UniChem at EBI.