Dataset

Lauberine; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+

This MassBank record with Accession MSBNK-RIKEN_NPDepo-NGA01325 contains the MS2 mass spectrum of Lauberine with the InChIkey CASHVZNATRNXDE-IHLOFXLRSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)34-20-27(24)29(38)17-23-8-11-31(41-3)33(18-23)44-25-9-6-22(7-10-25)16-30-28-21-35(43-5)36(40)37(45-34)26(28)13-15-39(30)2/h6-11,18-21,29-30,40H,12-17H2,1-5H3/t29-,30+/m1/s1
SMILES COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(OC)c(O)c(c3CCN1C)Oc1cc3c(cc1OC)CCN(C)[C@@H]3C2
InChI Key CASHVZNATRNXDE-IHLOFXLRSA-N
Molecular Formula C37H40N2O6
Exact Mass 608.741 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_NPDepo-NGA01325
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MetadataPublished 2018-04-04
Related Molecule
  • (12S,25R)-5,20,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3(8),4,6,14(36),15,17(35),19,21,23(34),29,32-dodecaen-4-ol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    16395648 PubChem
    J2.407.606G Nikkaji
    ZINC000070665313 ZINC
    4785463 eMolecules
    MCULE-4717457274 Mcule
    70129591 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.