Dataset

Sinapoyl malate (NMR)

This MassBank record with Accession MSBNK-BS-BS001041 contains the MS mass spectrum of Sinapoyl malate (NMR) with the InChIkey DUDGAPSRYCQPBG-UFFNRZRYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1
SMILES C(OC1=C(C(=C(C(=C1O[H])OC([H])([H])[H])[H])/C(=C(/C(=O)O[C@@]([H])(C(C(=O)O[H])([H])[H])C(=O)O[H])\[H])/[H])[H])([H])([H])[H]
InChI Key DUDGAPSRYCQPBG-UFFNRZRYSA-N
Molecular Formula C15H16O9
Exact Mass 340.079 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-BS-BS001041
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:40:12.981542
MetadataModified 2024-01-11T12:40:13.129218
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
C02887 KEGG Ligand
11953815 PubChem
60071557 NMRShiftDB
139533 ChEBI
44820 Brenda
97149 Brenda
J2.792.156F Nikkaji
225778 Brenda
The data in this table is sourced from UniChem at EBI.