Dataset

Hypaconitine; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR300576 contains the MS2 mass spectrum of Hypaconitine with the InChIkey FIDOCHXHMJHKRW-VHQVDBNASA-N.

Chemical Information

molecular Image
InChI InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1
SMILES COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)C7=CC=CC=C7)[C@@H]5[C@@](OC(C)=O)([C@@H]([C@H](OC)[C@H]13)C4N(C)C2)[C@@H](O)[C@@H]6OC
InChI Key FIDOCHXHMJHKRW-VHQVDBNASA-N
Molecular Formula C33H45NO10
Exact Mass 615.720 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-RIKEN-PR300576
Version
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Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    C08688 KEGG Ligand
    5831 ChEBI
    441737 PubChem
    152163977 PubChem: Thomson Pharma
    6900-87-4 ACToR
    SCHEMBL2848738 SureChEMBL
    CB3704552 ChemicalBook
    The data in this table is sourced from UniChem at EBI.