Dataset

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

This MassBank record with Accession MSBNK-AAFC-AC000865 contains the MS2 mass spectrum of Tryprostatin B with the InChIkey GLWYBXPXOSKQAW-OALUTQOASA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H25N3O2/c1-13(2)9-10-17-15(14-6-3-4-7-16(14)22-17)12-18-21(26)24-11-5-8-19(24)20(25)23-18/h3-4,6-7,9,18-19,22H,5,8,10-12H2,1-2H3,(H,23,25)/t18-,19-/m0/s1
SMILES CC(=CCC1=C(C2=CC=CC=C2N1)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3)C
InChI Key GLWYBXPXOSKQAW-OALUTQOASA-N
Molecular Formula C21H25N3O2
Exact Mass 351.195 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-AC000865
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Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • (3S,8aS)-3-[[2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL36668 ChEMBL
    J701.452J Nikkaji
    214911 Brenda
    DTXSID40893998 EPA CompTox Dashboard
    19694 Brenda
    72760 Rhea
    MTBLC72760 Metabolights
    9863281 PubChem
    60073766 NMRShiftDB
    14952948 PubChem: Thomson Pharma
    14827781 PubChem: Thomson Pharma
    72760 ChEBI
    The data in this table is sourced from UniChem at EBI.