Dataset

Desacetyldiltiazem; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU229002 contains the MS2 mass spectrum of Desacetyldiltiazem with the InChIkey NZHUXMZTSSZXSB-MOPGFXCFSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3/t18-,19+/m1/s1
SMILES CN(C)CCN1c2ccccc2S[C@H]([C@H](C1=O)O)c3ccc(cc3)OC
InChI Key NZHUXMZTSSZXSB-MOPGFXCFSA-N
Molecular Formula C20H24N2O3S
Exact Mass 372.151 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU229002
Version
Author
Maintainer
Language
MetadataPublished 2018-12-19
Related Molecule
  • (2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CB1920938 ChemicalBook
    DTXSID00881093 EPA CompTox Dashboard
    169833 ChEBI
    HMDB0002873 Human Metabolome Database
    ZINC000003599462 ZINC
    J243.172F Nikkaji
    TEKROQ CCDC
    91638 PubChem
    SCHEMBL7348984 SureChEMBL
    42399-40-6 ACToR
    31225427 eMolecules
    14853170 PubChem: Thomson Pharma
    15028135 PubChem: Thomson Pharma
    849UT193YJ FDA SRS
    The data in this table is sourced from UniChem at EBI.