Dataset

Cyclohexane-1,2-dicarboxylic mono hydroxyisononyl ester; LC-ESI-QTOF; MS2; CE: 35eV; R=7000; [M-H]-

This MassBank record with Accession MSBNK-Antwerp_Univ-AN113931 contains the MS2 mass spectrum of Cyclohexane-1,2-dicarboxylic mono hydroxyisononyl ester with the InChIkey WPTRTTWYMWWUTQ-PFSRBDOWSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C17H30O5/c1-12(9-10-13(2)18)6-5-11-22-17(21)15-8-4-3-7-14(15)16(19)20/h12-15,18H,3-11H2,1-2H3,(H,19,20)/t12?,13?,14-,15+/m0/s1
SMILES CC(O)CCC(C)CCCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChI Key WPTRTTWYMWWUTQ-PFSRBDOWSA-N
Molecular Formula C17H30O5
Exact Mass 314.209 g/mol

Data and Resources

Metadata Information

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DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-AN113931
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MetadataPublished 2021-08-05
Related Molecule
  • (1S,2R)-2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    155898868 PubChem
    The data in this table is sourced from UniChem at EBI.