Dataset

Roquefortine H; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000812 contains the MS2 mass spectrum of Roquefortine H with the InChIkey IOMOQUZQAXSJJI-MOLGQSPVSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C28H33N5O3/c1-7-26(3,4)28-14-22-23(35)30-21(12-18-15-32(16-29-18)27(5,6)13-17(2)34)24(36)33(22)25(28)31-20-11-9-8-10-19(20)28/h7-12,15-16,22,25,31H,1,13-14H2,2-6H3,(H,30,35)/b21-12-/t22-,25+,28-/m1/s1
SMILES CC(=O)CC(C)(C)N1C=C(N=C1)/C=C\2/C(=O)N3[C@H](C[C@@]4([C@H]3NC5=CC=CC=C54)C(C)(C)C=C)C(=O)N2
InChI Key IOMOQUZQAXSJJI-MOLGQSPVSA-N
Molecular Formula C28H33N5O3
Exact Mass 487.258 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-AC000812
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Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • (1S,4Z,7R,9R)-9-(2-methylbut-3-en-2-yl)-4-[[1-(2-methyl-4-oxopentan-2-yl)imidazol-4-yl]methylidene]-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
    J2.872.108K Nikkaji
    102041046 PubChem
    The data in this table is sourced from UniChem at EBI.