Dataset

Verticinone; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+

This MassBank record with Accession MSBNK-RIKEN_NPDepo-NGA01349 contains the MS2 mass spectrum of Verticinone with the InChIkey RBVQXLKYWVYWQU-RQQIEUDCSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C27H43NO3.H2O/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;1H2/t15?,16?,17?,18?,19?,20?,21?,22?,23?,25?,26?,27-;/m0./s1
SMILES CC1CCC2N(C1)CC1C3CC4C(CC(=O)C5CC(O)CCC54C)C3CCC1[C@]2(C)O.O
InChI Key RBVQXLKYWVYWQU-RQQIEUDCSA-N
Molecular Formula C27H45NO4
Exact Mass 447.664 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-NGA01349
Version
Author
Maintainer
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MetadataPublished 2018-04-04
Related Molecule
  • (10S)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one;hydrate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    139292042 pubchem
    The data in this table is sourced from UniChem at EBI.