Dataset

Oxitriptan 1

This MassBank record with Accession MSBNK-Washington_State_Univ-BML81870 contains the MS mass spectrum of Oxitriptan 1 with the InChIkey LDCYZAJDBXYCGN-VIFPVBQESA-N.

Chemical Info

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-BML81870
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:27:23.297670
MetadataModified 2025-02-09T20:04:08.333697
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
439280 PubChem
6971044 PubChem
60020991 NMRShiftDB
PD002706 ProbesDrugs
14749139 PubChem: Thomson Pharma
C1LJO185Q9 FDA SRS
15121408 PubChem: Thomson Pharma
15220427 PubChem: Thomson Pharma
DB02959 DrugBank
711800 eMolecules
1938110 eMolecules
ZINC000000895330 ZINC
oxitriptan DailyMed
CB9110025 ChemicalBook
HMDB0000472 Human Metabolome Database
58266 Rhea
12762 Brenda
2540 Brenda
37865 Brenda
1372 Brenda
MTBLC17780 Metabolights
4119 Brenda
MTBLC58266 Metabolights
SCHEMBL43243 SureChEMBL
MCULE-1328548007 Mcule
MCULE-7974218863 Mcule
CHEMBL350221 ChEMBL
C00643 KEGG Ligand
17780 ChEBI
58266 ChEBI
49684260 PubChem: Drugs of the Future
4006 DrugCentral
MUYTOQ CCDC
249155 Brenda
HY-B1716 MedChemExpress
50403163 BindingDB
J4.572A Nikkaji
DTXSID1025437 EPA CompTox Dashboard
OXITRIPTAN DailyMed
OXITRIPTAN clinicaltrials
4PQ PDBe
4671 Guide to Pharmacology
The data in this table is sourced from UniChem at EBI.