Dataset

Sterigmatocystin; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000225 contains the MS2 mass spectrum of Sterigmatocystin with the InChIkey UTSVPXMQSFGQTM-DCXZOGHSSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3/t8-,18+/m0/s1
SMILES COC1=C2C(=C3[C@@H]4C=CO[C@@H]4OC3=C1)OC5=C(C2=O)C(=CC=C5)O
InChI Key UTSVPXMQSFGQTM-DCXZOGHSSA-N
Molecular Formula C18H12O6
Exact Mass 324.063 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-AC000225
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Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • (3S,7R)-15-hydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,4,9,11,14,16,18-heptaen-13-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL524291 ChEMBL
    18227 ChEBI
    C00961 KEGG Ligand
    LMPK10000001 LipidMaps
    STERIH CCDC
    HY-N6725 MedChemExpress
    J9.276B Nikkaji
    MCULE-8752748947 Mcule
    5280389 PubChem
    SCHEMBL620489 SureChEMBL
    PD011851 ProbesDrugs
    60063510 NMRShiftDB
    713394 eMolecules
    MTBLC18227 Metabolights
    ZINC000005732865 ZINC
    5649 Brenda
    18227 Rhea
    5F95211S5Z FDA SRS
    The data in this table is sourced from UniChem at EBI.