Dataset

Brefeldin-A; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00534 contains the MS2 mass spectrum of Brefeldin-A with the InChIkey KQNZDYYTLMIZCT-KQPMLPITSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1
SMILES C[C@@H](C2)OC(=O)C=C[C@@H](O)[C@]([H])(C1)[C@]([H])(C=CCC2)C[C@H](O)1
InChI Key KQNZDYYTLMIZCT-KQPMLPITSA-N
Molecular Formula C16H24O4
Exact Mass 280.167 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00534
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • (1R,2R,3E,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB07348 DrugBank
    CHEMBL19980 ChEMBL
    48080 ChEBI
    AFB PDBe
    97307 BindingDB
    HY-16592 MedChemExpress
    BREFEL CCDC
    138818 Brenda
    DTXSID00880041 EPA CompTox Dashboard
    MTBLC48080 Metabolights
    5284 Brenda
    151027 Brenda
    ZINC000012371944 ZINC
    SCHEMBL29267 SureChEMBL
    5287620 PubChem
    PD005321 ProbesDrugs
    60059372 NMRShiftDB
    14775298 PubChem: Thomson Pharma
    14775297 PubChem: Thomson Pharma
    XG0D35F9K6 FDA SRS
    484078 eMolecules
    The data in this table is sourced from UniChem at EBI.