Dataset

sipeimine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+

This MassBank record with Accession MSBNK-RIKEN_NPDepo-NGA03123 contains the MS2 mass spectrum of sipeimine with the InChIkey IQDIERHFZVCNRZ-LRCDAWNTSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21+,22-,23+,25-,26+,27-/m0/s1
SMILES C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O
InChI Key IQDIERHFZVCNRZ-LRCDAWNTSA-N
Molecular Formula C27H43NO3
Exact Mass 429.649 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-NGA03123
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Author
Maintainer
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MetadataPublished 2018-04-04
Related Molecule
  • (1R,2S,6S,9S,10S,11R,14S,15S,18S,20S,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:184104 chebi
    CHEMBL1623724 chembl
    27649050 surechembl
    442977 pubchem
    JKN43410XZ fdasrs
    PD040810 probes_and_drugs
    KASHIR CCDC
    Molport-007-980-865 molport
    50270727 bindingdb
    The data in this table is sourced from UniChem at EBI.