Dataset

Methyllycaconitine; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00028 contains the MS2 mass spectrum of Methyllycaconitine with the InChIkey XLTANAWLDBYGFU-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3
SMILES CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C
InChI Key XLTANAWLDBYGFU-UHFFFAOYSA-N
Molecular Formula C37H50N2O10
Exact Mass 682.347 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-BML00028
Version
Author
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MetadataPublished 2016-01-19
Related Molecule
  • (11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    HMDB0250976 Human Metabolome Database
    DTXSID30333252 EPA CompTox Dashboard
    MTBLC91631 Metabolights
    LSM-1457 LINCS
    182007 ChEBI
    PD072267 ProbesDrugs
    70026870 NMRShiftDB
    SCHEMBL454349 SureChEMBL
    494471 PubChem
    The data in this table is sourced from UniChem at EBI.