Dataset

Anabaenopeptin NZ857; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ435904 contains the MS2 mass spectrum of Anabaenopeptin NZ857 with the InChIkey HRGWILAIPXJBIB-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C45H59N7O10/c1-4-28(2)39-42(58)48-36(24-18-30-15-21-33(54)22-16-30)43(59)52(3)27-38(55)47-35(23-17-29-13-19-32(53)20-14-29)40(56)46-25-9-8-12-34(41(57)51-39)49-45(62)50-37(44(60)61)26-31-10-6-5-7-11-31/h5-7,10-11,13-16,19-22,28,34-37,39,53-54H,4,8-9,12,17-18,23-27H2,1-3H3,(H,46,56)(H,47,55)(H,48,58)(H,51,57)(H,60,61)(H2,49,50,62)
SMILES CCC(C)C1C(=O)NC(C(=O)N(CC(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CC2=CC=CC=C2)C(=O)O)CCC3=CC=C(C=C3)O)C)CCC4=CC=C(C=C4)O
InChI Key HRGWILAIPXJBIB-UHFFFAOYSA-N
Molecular Formula C45H59N7O10
Exact Mass 857.432 g/mol

Data and Resources

Metadata Information

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DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ435904
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MetadataPublished 2020-02-03
Related Molecule
  • 2-[[12-butan-2-yl-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    74392588 pubchem
    The data in this table is sourced from UniChem at EBI.