Dataset

8-Methoxypsoralen; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00961 contains the MS2 mass spectrum of 8-Methoxypsoralen with the InChIkey QXKHYNVANLEOEG-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
SMILES COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2
InChI Key QXKHYNVANLEOEG-UHFFFAOYSA-N
Molecular Formula C12H8O4
Exact Mass 216.042 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-Washington_State_Univ-BML00961
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 9-methoxyfuro[3,2-g]chromen-7-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    246271 Brenda
    HY-30151 MedChemExpress
    OXSORALEN clinicaltrials
    UVADEX clinicaltrials
    8-MOP clinicaltrials
    50041234 BindingDB
    METHOXSALEN clinicaltrials
    METHOXSALEN rxnorm
    OXSORALEN rxnorm
    UVADEX rxnorm
    METHOXSALEN DailyMed
    J2.983A Nikkaji
    XANTOX CCDC
    30 DrugCentral
    DTXSID8020830 EPA CompTox Dashboard
    30509 Brenda
    CHEMBL416 ChEMBL
    18358 ChEBI
    SAM002548974 NIH Clinical Collection
    8MO PDBe
    DB00553 DrugBank
    C01864 KEGG Ligand
    533332 eMolecules
    14822550 PubChem: Thomson Pharma
    4114 PubChem
    60015798 NMRShiftDB
    PD001860 ProbesDrugs
    LSM-3410 LINCS
    SCHEMBL19168 SureChEMBL
    12692-94-3 ACToR
    298-81-7 ACToR
    Methoxsalen(Oxsoralen) Selleck
    U4VJ29L7BQ FDA SRS
    ZINC000002548959 ZINC
    CB6733540 ChemicalBook
    methoxsalen DailyMed
    18358 Rhea
    HMDB0014693 Human Metabolome Database
    144111 Brenda
    PA450433 PharmGKB
    7629 Brenda
    MTBLC18358 Metabolights
    MCULE-2500932325 Mcule
    The data in this table is sourced from UniChem at EBI.