Dataset

Sterigmatocystin; LC-ESI-ITFT; MS2; CE: 100%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-NaToxAq-NA003662 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 COc1cc2c(c3c1c(=O)c4c(cccc4o3)O)[C@@H]5C=CO[C@@H]5O2
InChI Key UTSVPXMQSFGQTM-DCXZOGHSSA-N
Molecular Formula C18H12O6
Exact Mass 324.063 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-NaToxAq-NA003662
Version
Author
Maintainer
Language
MetadataPublished 2020-02-22
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
    CHEBI:18227 chebi
    LMPK10000001 lipidmaps
    CHEMBL524291 chembl
    31622300 surechembl
    620489 surechembl
    5280389 pubchem
    5F95211S5Z fdasrs
    PD011851 probes_and_drugs
    STERIH CCDC
    5649 brenda
    Molport-004-963-475 molport
    The data in this table is sourced from UniChem at EBI.