Dataset

Ochratoxin B ethyl ester; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000798 contains the MS2 mass spectrum of Ochratoxin B ethyl ester with the InChIkey XXAVUHHKDMGGBR-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C22H23NO6/c1-3-28-21(26)17(12-14-7-5-4-6-8-14)23-20(25)16-10-9-15-11-13(2)29-22(27)18(15)19(16)24/h4-10,13,17,24H,3,11-12H2,1-2H3,(H,23,25)
SMILES CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2=C(C3=C(CC(OC3=O)C)C=C2)O
InChI Key XXAVUHHKDMGGBR-UHFFFAOYSA-N
Molecular Formula C22H23NO6
Exact Mass 397.153 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-AC000798
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MetadataPublished 2017-07-07
Related Molecule
  • ethyl 2-[(8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino]-3-phenylpropanoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DTXSID40893993 EPA CompTox Dashboard
    J3.152.377J Nikkaji
    18420-71-8 ACToR
    609665 PubChem
    The data in this table is sourced from UniChem at EBI.