Dataset

Bromocriptine; LC-ESI-Q; MS; POS; 30 V

This MassBank record with Accession MSBNK-Waters-WA001783 contains the MS mass spectrum of Bromocriptine with the InChIkey OZVBMTJYIDMWIL-AYFBDAFISA-N.

Chemical Information

molecular Image
InChI InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1
SMILES CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O
InChI Key OZVBMTJYIDMWIL-AYFBDAFISA-N
Molecular Formula C32H40BrN5O5
Exact Mass 653.221 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-WA001783
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CB6136426 ChemicalBook
    MTBLC3181 Metabolights
    ZINC000053683151 ZINC
    147619 Brenda
    147312 Brenda
    bromocriptine DailyMed
    SCHEMBL25297 SureChEMBL
    1933648 eMolecules
    36518002 eMolecules
    25614-03-3 ACToR
    LSM-6550 LINCS
    3A64E3G5ZO FDA SRS
    08Y PDBe
    PD009743 ProbesDrugs
    60027642 NMRShiftDB
    31101 PubChem
    14765835 PubChem: Thomson Pharma
    14765834 PubChem: Thomson Pharma
    PA448671 PharmGKB
    3181 ChEBI
    DB01200 DrugBank
    C06856 KEGG Ligand
    CHEMBL493 ChEMBL
    BROMOCRIPTINE DailyMed
    81993 BindingDB
    BROMOCRIPTINE rxnorm
    BROMOCRIPTINE MESYLATE rxnorm
    PARLODEL rxnorm
    BROMOCRIPTINE clinicaltrials
    BROMOCRIPTINE MESILATE clinicaltrials
    BROMOCRIPTINE MESYLATE clinicaltrials
    PARLODEL clinicaltrials
    CYCLOSET clinicaltrials
    CB-154 clinicaltrials
    DTXSID1022687 EPA CompTox Dashboard
    403 DrugCentral
    35 Guide to Pharmacology
    J16.988I Nikkaji
    CYCLOSET rxnorm
    HMDB0015331 Human Metabolome Database
    The data in this table is sourced from UniChem at EBI.