Dataset

Pectolinarin

This MassBank record with Accession MSBNK-Washington_State_Univ-BML01626 contains the MS2 mass spectrum of Pectolinarin with the InChIkey DUXQKCCELUKXOE-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3
SMILES CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O
InChI Key DUXQKCCELUKXOE-UHFFFAOYSA-N
Molecular Formula C29H34O15
Exact Mass 622.190 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-BML01626
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:28:36.353699
MetadataModified 2024-01-11T22:28:36.509663
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
3818047 PubChem
PD056401 ProbesDrugs
10117453 eMolecules
HMDB0256193 Human Metabolome Database
MCULE-6593104872 Mcule
The data in this table is sourced from UniChem at EBI.