Dataset

Roquefortine C; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000216 contains the MS2 mass spectrum of Roquefortine C with the InChIkey SPWSUFUPTSJWNG-JJUKSXGLSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C22H23N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-9,11-12,17,20,26H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b16-9+/t17-,20-,22+/m0/s1
SMILES CC(C)(C=C)[C@@]12C[C@H]3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3[C@@H]1NC5=CC=CC=C25
InChI Key SPWSUFUPTSJWNG-JJUKSXGLSA-N
Molecular Formula C22H23N5O2
Exact Mass 389.185 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-AAFC-AC000216
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MetadataPublished 2017-07-07
Related Molecule
  • (1S,4E,7S,9R)-4-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL517788 ChEMBL
    CB8422875 ChemicalBook
    HY-N6748 MedChemExpress
    50135245 PubChem: Thomson Pharma
    57299529 PubChem: Thomson Pharma
    21608802 PubChem
    PD018692 ProbesDrugs
    70130328 NMRShiftDB
    183713 ChEBI
    4VW6U94XFK FDA SRS
    DTXSID20891816 EPA CompTox Dashboard
    ZINC000014687876 ZINC
    The data in this table is sourced from UniChem at EBI.