Dataset

Ergovaline; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000330 contains the MS2 mass spectrum of Ergovaline with the InChIkey BGHDUTQZGWOQIA-VQSKNWBGSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C29H35N5O5/c1-15(2)24-26(36)33-10-6-9-22(33)29(38)34(24)27(37)28(3,39-29)31-25(35)17-11-19-18-7-5-8-20-23(18)16(13-30-20)12-21(19)32(4)14-17/h5,7-8,11,13,15,17,21-22,24,30,38H,6,9-10,12,14H2,1-4H3,(H,31,35)/t17-,21-,22+,24+,28-,29+/m1/s1
SMILES CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
InChI Key BGHDUTQZGWOQIA-VQSKNWBGSA-N
Molecular Formula C29H35N5O5
Exact Mass 533.264 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-AC000330
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Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • (6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-5,8-dioxo-7-propan-2-yl-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
    J554.832B Nikkaji
    DTXSID10893243 EPA CompTox Dashboard
    ZINC000095803330 ZINC
    CB61360082 ChemicalBook
    104843 PubChem
    184047 ChEBI
    60034025 NMRShiftDB
    SCHEMBL14887086 SureChEMBL
    2873-38-3 ACToR
    059E2O9IV4 FDA SRS
    The data in this table is sourced from UniChem at EBI.