Dataset

all-trans-Retinoic Acid, Aknoten, All-trans-Vitamin A acid, beta-RA, ATRA, Resinoid Acid, Cordes vas, all-trans-Retinoate, Eudyna, (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid, Epi-aberel, Retin-A, Tretinoin, 3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid, Effederm, Dermairol, Airol, Aberel, Tretin M; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PT112410 contains the MS2 mass spectrum of all-trans-Retinoic Acid, Aknoten, All-trans-Vitamin A acid, beta-RA, ATRA, Resinoid Acid, Cordes vas, all-trans-Retinoate, Eudyna, (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid, Epi-aberel, Retin-A, Tretinoin, 3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid, Effederm, Dermairol, Airol, Aberel, Tretin M 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 300.442 g/mol

Data and Resources

Metadata Information

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DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_ReSpect-PT112410
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MetadataPublished 2008-07-28
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.