Dataset

Ergotamine

This MassBank record with Accession MSBNK-AAFC-AC000345 contains the MS2 mass spectrum of Ergotamine with the InChIkey XCGSFFUVFURLIX-VFGNJEKYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1
SMILES C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C
InChI Key XCGSFFUVFURLIX-VFGNJEKYSA-N
Molecular Formula C33H35N5O5
Exact Mass 581.264 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-AAFC-AC000345
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:22:30.040329
MetadataModified 2024-01-11T09:22:30.196626
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL442 ChEMBL
DB00696 DrugBank
MTBLC64318 Metabolights
ergotamine DailyMed
HMDB0014834 Human Metabolome Database
ZINC000052955754 ZINC
PA164747651 PharmGKB
DTXSID9043774 EPA CompTox Dashboard
50027065 BindingDB
ERGOTAMINE TARTRATE clinicaltrials
ERGOTAMINE clinicaltrials
1043 DrugCentral
ERGOTAMINE DailyMed
ERGOMAR rxnorm
ERGOTAMINE rxnorm
CAFERGOT rxnorm
ERGOTAMINE TARTRATE rxnorm
WIGRETTES clinicaltrials
GYNERGEN clinicaltrials
LINGRAINE clinicaltrials
ERGOMAR clinicaltrials
ERGOSTAT clinicaltrials
8223 PubChem
60059411 NMRShiftDB
PD009841 ProbesDrugs
64318 ChEBI
14911400 PubChem: Thomson Pharma
113-15-5 ACToR
SCHEMBL1483 SureChEMBL
ERM PDBe
PR834Q503T FDA SRS
149 Guide to Pharmacology
FETGAN CCDC
J2.889D Nikkaji
The data in this table is sourced from UniChem at EBI.