Dataset

Dihydroergotamine

This MassBank record with Accession MSBNK-Washington_State_Univ-BML81116 contains the MS mass spectrum of Dihydroergotamine with the InChIkey LUZRJRNZXALNLM-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C33H37N5O5/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/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)
SMILES CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C
InChI Key LUZRJRNZXALNLM-UHFFFAOYSA-N
Molecular Formula C33H37N5O5
Exact Mass 583.279 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-BML81116
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:26:42.535563
MetadataModified 2024-01-11T22:26:42.688774
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
3066 PubChem
HMDB0251307 Human Metabolome Database
SCHEMBL10123876 SureChEMBL
PD075292 ProbesDrugs
LSM-1639 LINCS
86235 BindingDB
MCULE-5335473482 Mcule
91758 ChEBI
MTBLC91758 Metabolights
The data in this table is sourced from UniChem at EBI.