Dataset

Oxitriptan 1; LC-APCI-QTOF; MS; POSITIVE

This MassBank record with Accession MSBNK-Washington_State_Univ-BML81872 contains the MS mass spectrum of Oxitriptan 1 with the InChIkey LDCYZAJDBXYCGN-VIFPVBQESA-N.

Chemical Information

molecular Image
InChI InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
SMILES C1=CC2=C(C=C1O)C(=CN2)C[C@@H](C(=O)O)N
InChI Key LDCYZAJDBXYCGN-VIFPVBQESA-N
Molecular Formula C11H12N2O3
Exact Mass 220.085 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-BML81872
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB02959 drugbank
    CHEBI:17780 chebi
    CHEBI:58266 chebi
    4PQ rcsb_pdb
    CHEMBL350221 chembl
    29366470 surechembl
    43243 surechembl
    439280 pubchem
    6971044 pubchem
    C1LJO185Q9 fdasrs
    4PQ pdbe
    PD002706 probes_and_drugs
    MUYTOQ CCDC
    12762 brenda
    1372 brenda
    249155 brenda
    2540 brenda
    279204 brenda
    37865 brenda
    4119 brenda
    HMDB0000472 hmdb
    DTXSID1025437 comptox
    NCT00328913 clinicaltrials
    NCT01468038 clinicaltrials
    NCT04160910 clinicaltrials
    NCT04395183 clinicaltrials
    NCT04520178 clinicaltrials
    NCT05030129 clinicaltrials
    NCT05895747 clinicaltrials
    NCT05895747 clinicaltrials
    50403163 bindingdb
    The data in this table is sourced from UniChem at EBI.