Dataset

Sinapoyl malate-1'-methyl ester (NMR); LC-ESI-QTOF; MS2; CE:43 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS001049 contains the MS2 mass spectrum of Sinapoyl malate-1'-methyl ester (NMR) with the InChIkey UBQMBIFYXNOHMG-SNAWJCMRSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C16H18O9/c1-22-10-6-9(7-11(23-2)15(10)20)4-5-14(19)25-12(8-13(17)18)16(21)24-3/h4-7,12,20H,8H2,1-3H3,(H,17,18)/b5-4+
SMILES C1=C(OC)C(=C(OC)C=C1/C=C/C(OC(CC(=O)O)C(OC)=O)=O)O
InChI Key UBQMBIFYXNOHMG-SNAWJCMRSA-N
Molecular Formula C16H18O9
Exact Mass 354.095 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-BS001049
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MetadataPublished 2017-12-01
Related Molecule
  • 3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-4-methoxy-4-oxobutanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    134769574 PubChem
    The data in this table is sourced from UniChem at EBI.