Dataset

Bromocriptine; LC-ESI-Q; MS; POS; 15 V

This MassBank record with Accession MSBNK-Waters-WA001784 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-WA001784
Version
Author
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
    DB01200 drugbank
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    08Y rcsb_pdb
    CHEMBL493 chembl
    25297 surechembl
    29364057 surechembl
    31101 pubchem
    3A64E3G5ZO fdasrs
    PD009743 probes_and_drugs
    147312 brenda
    147619 brenda
    269318 brenda
    269319 brenda
    08Y pdbe
    HMDB0015331 hmdb
    DTXSID1022687 comptox
    NCT00004300 clinicaltrials
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    NCT04413344 clinicaltrials
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    81993 bindingdb
    The data in this table is sourced from UniChem at EBI.