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
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
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    DB00696 DrugBank
    50027065 BindingDB
    FETGAN CCDC
    J2.889D Nikkaji
    149 Guide to Pharmacology
    1043 DrugCentral
    DTXSID9043774 EPA CompTox Dashboard
    ERGOTAMINE TARTRATE clinicaltrials
    ERGOTAMINE clinicaltrials
    ERGOSTAT clinicaltrials
    ERGOMAR clinicaltrials
    LINGRAINE clinicaltrials
    GYNERGEN clinicaltrials
    WIGRETTES clinicaltrials
    ERGOMAR rxnorm
    ERGOTAMINE TARTRATE rxnorm
    ERGOTAMINE rxnorm
    CAFERGOT rxnorm
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    8223 PubChem
    60059411 NMRShiftDB
    PD009841 ProbesDrugs
    64318 ChEBI
    14911400 PubChem: Thomson Pharma
    113-15-5 ACToR
    SCHEMBL1483 SureChEMBL
    ERM PDBe
    PR834Q503T FDA SRS
    ZINC000052955754 ZINC
    MTBLC64318 Metabolights
    PA164747651 PharmGKB
    ergotamine DailyMed
    HMDB0014834 Human Metabolome Database
    The data in this table is sourced from UniChem at EBI.