Dataset

Rosuvastatin; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M-H]-

This MassBank record with Accession MSBNK-Eawag-EA280262 contains the MS2 mass spectrum of Rosuvastatin with the InChIkey BPRHUIZQVSMCRT-VEUZHWNKSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1
SMILES CC(C)C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C
InChI Key BPRHUIZQVSMCRT-VEUZHWNKSA-N
Molecular Formula C22H28FN3O6S
Exact Mass 481.168 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-EA280262
Version
Author
Maintainer
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MetadataPublished 2014-01-14
Related Molecule
  • (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    ROSUVASTATIN DailyMed
    18372 BindingDB
    EZALLOR rxnorm
    CRESTOR rxnorm
    ROSUVASTATIN rxnorm
    S-4522 clinicaltrials
    ROSUVASTATIN clinicaltrials
    ROSUVASTATIN CALCIUM clinicaltrials
    CRESTOR clinicaltrials
    ZD4522 clinicaltrials
    ZD-4522 clinicaltrials
    HY-17504A MedChemExpress
    2954 Guide to Pharmacology
    LSM-43032 LINCS
    DTXSID8048492 EPA CompTox Dashboard
    2406 DrugCentral
    ZINC000001535101 ZINC
    229904 Brenda
    229905 Brenda
    ROSUVASTATIN CALCIUM rxnorm
    J3.118.169K Nikkaji
    38545 ChEBI
    CHEMBL1496 ChEMBL
    446157 PubChem
    14810118 PubChem: Thomson Pharma
    PD009808 ProbesDrugs
    Rosuvastatin Atlas
    14834808 PubChem: Thomson Pharma
    413KH5ZJ73 FDA SRS
    SCHEMBL2520 SureChEMBL
    DB01098 DrugBank
    877496 eMolecules
    HMDB0015230 Human Metabolome Database
    8562 Brenda
    rosuvastatin DailyMed
    The data in this table is sourced from UniChem at EBI.