Dataset

Ergovaline

This MassBank record with Accession MSBNK-AAFC-AC000331 contains the MS2 mass spectrum of Ergovaline with the InChIkey BGHDUTQZGWOQIA-VQSKNWBGSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C29H35N5O5/c1-15(2)24-26(36)33-10-6-9-22(33)29(38)34(24)27(37)28(3,39-29)31-25(35)17-11-19-18-7-5-8-20-23(18)16(13-30-20)12-21(19)32(4)14-17/h5,7-8,11,13,15,17,21-22,24,30,38H,6,9-10,12,14H2,1-4H3,(H,31,35)/t17-,21-,22+,24+,28-,29+/m1/s1
SMILES CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
InChI Key BGHDUTQZGWOQIA-VQSKNWBGSA-N
Molecular Formula C29H35N5O5
Exact Mass 533.264 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-AC000331
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:25:13.573825
MetadataModified 2024-01-11T09:25:13.739672
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
DTXSID10893243 EPA CompTox Dashboard
CB61360082 ChemicalBook
ZINC000095803330 ZINC
J554.832B Nikkaji
104843 PubChem
184047 ChEBI
60034025 NMRShiftDB
SCHEMBL14887086 SureChEMBL
2873-38-3 ACToR
059E2O9IV4 FDA SRS
The data in this table is sourced from UniChem at EBI.