Dataset

Nicergoline; LC-ESI-Q; MS; POS; 45 V

This MassBank record with Accession MSBNK-Waters-WA002679 contains the MS mass spectrum of Nicergoline with the InChIkey YSEXMKHXIOCEJA-FVFQAYNVSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3/t15-,21-,24+/m1/s1
SMILES C(C(OC)41)([H])(N(C)CC(COC(=O)c(c5)cc(Br)cn5)C4)Cc(c3)c(c2n(C)3)c1ccc2
InChI Key YSEXMKHXIOCEJA-FVFQAYNVSA-N
Molecular Formula C24H26BrN3O3
Exact Mass 483.116 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA002679
Version
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Maintainer
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MetadataPublished 2016-01-19
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    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
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    GICVUJ CCDC
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    31902 ChEBI
    SERMION clinicaltrials
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    CIRCO-MAREN clinicaltrials
    HY-B0702 MedChemExpress
    ERGOBEL clinicaltrials
    CHEMBL1372950 ChEMBL
    DB00699 DrugBank
    PD001880 ProbesDrugs
    JCV8365FWN FDA SRS
    LSM-3720 LINCS
    27848-84-6 ACToR
    14834936 PubChem: Thomson Pharma
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    34040 PubChem
    592859 eMolecules
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    ZINC000003873817 ZINC
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    SCHEMBL22964 SureChEMBL
    The data in this table is sourced from UniChem at EBI.