Dataset

13-cis Retinoic acid; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01098707 contains the MS2 mass spectrum of 13-cis Retinoic acid with the InChIkey SHGAZHPCJJPHSC-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)
SMILES CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C
InChI Key SHGAZHPCJJPHSC-UHFFFAOYSA-N
Molecular Formula C20H28O2
Exact Mass 300.209 g/mol

Data and Resources

Metadata Information

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DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01098707
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MetadataPublished 2024-06-14
Related Molecule
  • 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL1235644 ChEMBL
    26536 ChEBI
    HMDB0244343 Human Metabolome Database
    TUDSIU CCDC
    MCULE-2591910021 Mcule
    31231681 eMolecules
    5538 PubChem
    PD003380 ProbesDrugs
    LSM-2135 LINCS
    MTBLC26536 Metabolights
    PA451746 PharmGKB
    PA450128 PharmGKB
    The data in this table is sourced from UniChem at EBI.