Dataset

C.I. Solvent Red 49; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01107901 contains the MS2 mass spectrum of C.I. Solvent Red 49 with the InChIkey DZNJMLVCIZGWSC-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)32-26-18-20(30(7-3)8-4)14-16-24(26)28(23)22-12-10-9-11-21(22)27(31)33-28/h9-18H,5-8H2,1-4H3
SMILES CCN(CC)C1=CC=C2C(OC3=CC(=CC=C3C22OC(=O)C3=CC=CC=C23)N(CC)CC)=C1
InChI Key DZNJMLVCIZGWSC-UHFFFAOYSA-N
Molecular Formula C28H30N2O3
Exact Mass 442.226 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-Eawag-EQ01107901
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MetadataPublished 2024-06-14
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL3561678 ChEMBL
    ZINC000004523077 ZINC
    DTXSID3041744 EPA CompTox Dashboard
    MCULE-4161723120 Mcule
    12262-50-9 ACToR
    58093322 PubChem: Thomson Pharma
    509-34-2 ACToR
    490497 eMolecules
    62357 PubChem
    SCHEMBL52075 SureChEMBL
    FUFTIJ CCDC
    J34.966F Nikkaji
    KMK3588HID FDA SRS
    The data in this table is sourced from UniChem at EBI.