Dataset

Atorvastatin; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M-H]-

This MassBank record with Accession MSBNK-Eawag-EA281059 contains the MS2 mass spectrum of Atorvastatin with the InChIkey XUKUURHRXDUEBC-KAYWLYCHSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1
SMILES c1(c(n(CC[C@H](C[C@H](CC(=O)O)O)O)c(c1C(Nc1ccccc1)=O)C(C)C)c1ccc(F)cc1)c1ccccc1
InChI Key XUKUURHRXDUEBC-KAYWLYCHSA-N
Molecular Formula C33H35FN2O5
Exact Mass 558.253 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-Eawag-EA281059
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Maintainer
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MetadataPublished 2014-01-14
Related Molecule
  • (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    ATORVASTATIN DailyMed
    22164 BindingDB
    LIPITOR rxnorm
    ATORVASTATIN CALCIUM rxnorm
    ATORVASTATIN rxnorm
    TORVAST clinicaltrials
    TOTALIP clinicaltrials
    CI-981 clinicaltrials
    ATORVASTATIN clinicaltrials
    ATORVASTATIN CALCIUM clinicaltrials
    ATORVASTATIN CALCIUM HYDRATE clinicaltrials
    ATORVASTATIN CALCIUM TRIHYDRATE clinicaltrials
    SORTIS clinicaltrials
    LIPITOR clinicaltrials
    HY-B0589 MedChemExpress
    DTXSID8029868 EPA CompTox Dashboard
    DTXSID60274003 EPA CompTox Dashboard
    257 DrugCentral
    2949 Guide to Pharmacology
    J596.930A Nikkaji
    ATORVASTATIN CALCIUM TRIHYDRATE rxnorm
    DB01076 DrugBank
    CHEMBL1487 ChEMBL
    117 PDBe
    C06834 KEGG Ligand
    4365 Brenda
    HMDB0005006 Human Metabolome Database
    atorvastatin DailyMed
    CB4239912 ChemicalBook
    CB81269853 ChemicalBook
    ZINC000003920719 ZINC
    39548 ChEBI
    MCULE-2368532812 Mcule
    SCHEMBL3831 SureChEMBL
    14910832 PubChem: Thomson Pharma
    60823 PubChem
    PD013106 ProbesDrugs
    PA448500 PharmGKB
    A0JWA85V8F FDA SRS
    LSM-5771 LINCS
    134523-00-5 ACToR
    atorvastatin Atlas
    877278 eMolecules
    The data in this table is sourced from UniChem at EBI.