Dataset

lansoprazole_BTP_M6

This MassBank record with Accession MSBNK-UoB-XB000405 contains the MS2 mass spectrum of lansoprazole_BTP_M6 with the InChIkey TVMJMCGRSSSSDJ-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C16H14F3N3O3S/c1-10-13(20-7-6-14(10)25-9-16(17,18)19)8-26(23,24)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
SMILES CC1=C(C=CN=C1CS(=O)(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F
InChI Key TVMJMCGRSSSSDJ-UHFFFAOYSA-N
Molecular Formula C16H14F3N3O3S
Exact Mass 385.071 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-UoB-XB000405
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:09:36.680231
MetadataModified 2025-02-09T19:56:18.199673
MetadataPublished 2023-04-25
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
17405099 eMolecules
PD061056 ProbesDrugs
A62FAW18P1 FDA SRS
131926-99-3 ACToR
15400796 PubChem: Thomson Pharma
10385385 PubChem
SCHEMBL106666 SureChEMBL
TITJUC CCDC
ZINC000021981235 ZINC
DTXSID80157268 EPA CompTox Dashboard
J366.139C Nikkaji
HMDB0014009 Human Metabolome Database
CHEMBL4520193 ChEMBL
CB1774443 ChemicalBook
The data in this table is sourced from UniChem at EBI.