Dataset

C.I. Direct Red 81; ESI-QTOF; MS2; CE: 20; [M-H]-

This MassBank record with Accession MSBNK-EPA-ENTACT_AGILENT002279 contains the MS2 mass spectrum of C.I. Direct Red 81 with the InChIkey IGXZMQCLUNTWCC-HSBKYFPUSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C29H21N5O8S2/c35-28-25-15-12-23(30-29(36)18-4-2-1-3-5-18)16-19(25)17-26(44(40,41)42)27(28)34-33-21-8-6-20(7-9-21)31-32-22-10-13-24(14-11-22)43(37,38)39/h1-17,35H,(H,30,36)(H,37,38,39)(H,40,41,42)/b32-31+,34-33+
SMILES OC1C2=CC=C(C=C2C=C(C=1/N=N/C1C=CC(=CC=1)/N=N/C1C=CC(=CC=1)S(O)(=O)=O)S(O)(=O)=O)NC(=O)C1C=CC=CC=1
InChI Key IGXZMQCLUNTWCC-HSBKYFPUSA-N
Molecular Formula C29H21N5O8S2
Exact Mass 631.083 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-EPA-ENTACT_AGILENT002279
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Maintainer
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MetadataPublished 2023-09-19
Related Molecule
  • nfdi4chem-mol11197(Unknown Molecule)
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:88192 chebi
    8997551 surechembl
    17463 pubchem
    RLM8W5IPXB fdasrs
    221962 brenda
    The data in this table is sourced from UniChem at EBI.