Dataset

Retinoic acid; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]-

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N108826_9C9C contains the MS2 mass spectrum of Retinoic acid with the InChIkey SHGAZHPCJJPHSC-YCNIQYBTSA-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)/b9-6+,12-11+,15-8+,16-14+
SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O
InChI Key SHGAZHPCJJPHSC-YCNIQYBTSA-N
Molecular Formula C20H28O2
Exact Mass 300.209 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_N108826_9C9C
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MetadataPublished 2022-04-09
Related Molecule
  • (2E,4E,6E,8E)-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
    TRETINOIN DailyMed
    31883 BindingDB
    TRETINOIN MICROSPHERE rxnorm
    ATRALIN rxnorm
    RETIN-A rxnorm
    ALTRENO rxnorm
    ACTICIN rxnorm
    AVITA rxnorm
    RENOVA rxnorm
    323588 BindingDB
    ABEREL clinicaltrials
    EUDYNA clinicaltrials
    VESANOID clinicaltrials
    ALTRENO clinicaltrials
    TRETINOIN clinicaltrials
    RETIN A clinicaltrials
    RETIN-A clinicaltrials
    RETINOIC ACID clinicaltrials
    RENOVA clinicaltrials
    AVITA clinicaltrials
    NSC-122758 clinicaltrials
    HY-14649 MedChemExpress
    J2.378.058E Nikkaji
    LSM-42854 LINCS
    DTXSID7021239 EPA CompTox Dashboard
    LMPR01090019 LipidMaps
    2722 DrugCentral
    2644 Guide to Pharmacology
    J1.313.469C Nikkaji
    J623.910B Nikkaji
    J970.183D Nikkaji
    J1.518K Nikkaji
    J494.243D Nikkaji
    J690.379G Nikkaji
    J646.157C Nikkaji
    J646.158A Nikkaji
    J528.606I Nikkaji
    VITAAC CCDC
    TRETINOIN rxnorm
    C00777 KEGG Ligand
    12014646 PubChem: Drugs of the Future
    CHEMBL38 ChEMBL
    15367 ChEBI
    SAM002264647 NIH Clinical Collection
    REA PDBe
    ZINC000012358651 ZINC
    MTBLC15367 Metabolights
    6481 Brenda
    12679 Brenda
    21231 Brenda
    SCHEMBL19091395 SureChEMBL
    2354 Brenda
    5126 Brenda
    193381 Brenda
    PA164746900 PharmGKB
    HMDB0001852 Human Metabolome Database
    tretinoin DailyMed
    CB6222631 ChemicalBook
    SCHEMBL3145 SureChEMBL
    14849563 PubChem: Thomson Pharma
    60021090 NMRShiftDB
    260365 Brenda
    PD001430 ProbesDrugs
    tretinoin Atlas
    retinoic acid Atlas
    all-trans retinoic acid Atlas
    9-cis retinoic-acid Atlas
    DB00755 DrugBank
    5688UTC01R FDA SRS
    4759-48-2 ACToR
    302-79-4 ACToR
    187175-63-9 ACToR
    Tretinoin(Aberela) Selleck
    14825303 PubChem: Thomson Pharma
    444795 PubChem
    1934590 eMolecules
    The data in this table is sourced from UniChem at EBI.