Dataset

Mevastatin; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000858 contains the MS2 mass spectrum of Mevastatin with the InChIkey AJLFOPYRIVGYMJ-INTXDZFKSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1
SMILES CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O
InChI Key AJLFOPYRIVGYMJ-INTXDZFKSA-N
Molecular Formula C23H34O5
Exact Mass 390.241 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-AC000858
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Maintainer
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MetadataPublished 2017-07-07
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
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    ZINC000003833876 ZINC
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    64715 PubChem
    60033917 NMRShiftDB
    PD002671 ProbesDrugs
    14756488 PubChem: Thomson Pharma
    LSM-4123 LINCS
    73573-88-3 ACToR
    58948-09-7 ACToR
    SCHEMBL1116 SureChEMBL
    1UQM1K0W9X FDA SRS
    493515 eMolecules
    30154569 eMolecules
    HY-17408 MedChemExpress
    DB06693 DrugBank
    DTXSID4040684 EPA CompTox Dashboard
    50011036 BindingDB
    3031 Guide to Pharmacology
    J12.081B Nikkaji
    COMPAC CCDC
    CHEMBL54440 ChEMBL
    SAM001246644 NIH Clinical Collection
    C13963 KEGG Ligand
    12015427 PubChem: Drugs of the Future
    The data in this table is sourced from UniChem at EBI.