Dataset

Indomethacin; LC-ESI-Q; MS; POS; 45 V, 60 V

This MassBank record with Accession MSBNK-Waters-WA001440 contains the MS mass spectrum of Indomethacin with the InChIkey CGIGDMFJXJATDK-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
SMILES COc(c3)cc(c(CC(O)=O)1)c(c3)n(C(=O)c(c2)ccc(Cl)c2)c(C)1
InChI Key CGIGDMFJXJATDK-UHFFFAOYSA-N
Molecular Formula C19H16ClNO4
Exact Mass 357.077 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-Waters-WA001440
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    546 Brenda
    HMDB0014473 Human Metabolome Database
    CB1750267 ChemicalBook
    indomethacin DailyMed
    MTBLC49662 Metabolights
    98002 Brenda
    125887 Brenda
    20208999 NMRShiftDB
    SCHEMBL9300 SureChEMBL
    49662 ChEBI
    MCULE-5636486088 Mcule
    3715 PubChem
    LSM-3275 LINCS
    Indomethacin(Indocid) Selleck
    PA449982 PharmGKB
    37242-43-6 ACToR
    53-86-1 ACToR
    XXE1CET956 FDA SRS
    14754602 PubChem: Thomson Pharma
    PD002292 ProbesDrugs
    indometacin Atlas
    indomethacin Atlas
    522904 eMolecules
    DB00328 DrugBank
    C01926 KEGG Ligand
    CHEMBL6 ChEMBL
    1909 Guide to Pharmacology
    IMN PDBe
    INDOMETHACIN clinicaltrials
    INDOCIN clinicaltrials
    HY-14397 MedChemExpress
    DTXSID9020740 EPA CompTox Dashboard
    1440 DrugCentral
    ZINC000000601283 ZINC
    J1.368D Nikkaji
    INDMET CCDC
    17638 BindingDB
    INDOMETHACIN DailyMed
    TIVORBEX rxnorm
    INDOCIN rxnorm
    INDOMETHACIN SODIUM rxnorm
    INDOMETHACIN rxnorm
    TIVORBEX clinicaltrials
    INDOMETACIN clinicaltrials
    INDOMETACIN SODIUM TRIHYDRATE clinicaltrials
    127068 Brenda
    The data in this table is sourced from UniChem at EBI.