Dataset

Ergotamine; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000344 contains the MS2 mass spectrum of Ergotamine with the InChIkey XCGSFFUVFURLIX-VFGNJEKYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C33H35N5O5/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/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1
SMILES C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C
InChI Key XCGSFFUVFURLIX-VFGNJEKYSA-N
Molecular Formula C33H35N5O5
Exact Mass 581.264 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-AC000344
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MetadataPublished 2017-07-07
Related Molecule
  • (6aR,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00696 drugbank
    CHEBI:64318 chebi
    ERM rcsb_pdb
    CHEMBL442 chembl
    1483 surechembl
    29420131 surechembl
    8223 pubchem
    PR834Q503T fdasrs
    PD009841 probes_and_drugs
    FETGAN CCDC
    HMDB0014834 hmdb
    50027065 bindingdb
    The data in this table is sourced from UniChem at EBI.