Dataset

Dinitrocresol; LC-ESI-Q; MS; NEG; 60 V

This MassBank record with Accession MSBNK-Waters-WA002753 contains the MS mass spectrum of Dinitrocresol with the InChIkey ZXVONLUNISGICL-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3
SMILES [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c(C)1
InChI Key ZXVONLUNISGICL-UHFFFAOYSA-N
Molecular Formula C7H6N2O5
Exact Mass 198.028 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA002753
Version
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 2-methyl-4,6-dinitrophenol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    37359-43-6 ACToR
    1604ZJR09T FDA SRS
    10800 PubChem
    15092109 PubChem: Thomson Pharma
    534-52-1 ACToR
    487591 eMolecules
    136155 Brenda
    ZINC000012405045 ZINC
    SCHEMBL20734 SureChEMBL
    MCULE-2404871763 Mcule
    CHEMBL419564 ChEMBL
    39349 ChEBI
    C18653 KEGG Ligand
    DTXSID1022053 EPA CompTox Dashboard
    HMDB0245221 Human Metabolome Database
    20045599 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.