Dataset

Sambucinol; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000573 contains the MS2 mass spectrum of Sambucinol with the InChIkey GFLMBFRNOPTZDK-CMBQYIQPSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C15H22O4/c1-9-4-5-12(2)13(3)7-10(17)11-14(13,8-16)19-15(12,6-9)18-11/h6,10-11,16-17H,4-5,7-8H2,1-3H3/t10-,11+,12+,13+,14+,15+/m0/s1
SMILES CC1=C[C@]23[C@](CC1)([C@]4(C[C@@H]([C@H]([C@]4(O2)CO)O3)O)C)C
InChI Key GFLMBFRNOPTZDK-CMBQYIQPSA-N
Molecular Formula C15H22O4
Exact Mass 266.152 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-AAFC-AC000573
Version
Author
Maintainer
Language
MetadataPublished 2017-07-07
Related Molecule
  • (1R,6R,7R,9S,10R,11R)-11-(hydroxymethyl)-3,6,7-trimethyl-12,13-dioxatetracyclo[8.2.1.01,6.07,11]tridec-2-en-9-ol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    60079398 NMRShiftDB
    5459101 PubChem
    J92.582I Nikkaji
    ZULWOU CCDC
    VYS174Q62V FDA SRS
    SCHEMBL378518 SureChEMBL
    The data in this table is sourced from UniChem at EBI.