Dataset

ISOVALERIC ACID CINNAMYL ESTER

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP005257 contains the MS mass spectrum of ISOVALERIC ACID CINNAMYL ESTER with the InChIkey FOCMOGKCPPTERB-RMKNXTFCSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C14H18O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-9,12H,10-11H2,1-2H3/b9-6+
SMILES CC(C)CC(=O)OCC=Cc(c1)cccc1
InChI Key FOCMOGKCPPTERB-RMKNXTFCSA-N
Molecular Formula C14H18O2
Exact Mass 218.131 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fac_Eng_Univ_Tokyo-JP005257
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T15:56:05.665802
MetadataModified 2024-01-11T15:56:05.831786
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
163618396 PubChem: Thomson Pharma
5JHK9Y2XRM FDA SRS
60059066 NMRShiftDB
595613 eMolecules
140-27-2 ACToR
SCHEMBL382511 SureChEMBL
ZINC000001677811 ZINC
5355855 PubChem
CB4720865 ChemicalBook
CHEMBL4162391 ChEMBL
J105.390F Nikkaji
J503.383G Nikkaji
The data in this table is sourced from UniChem at EBI.