Dataset

atorvastatin; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+

This MassBank record with Accession MSBNK-UoB-XB000700 contains the MS2 mass spectrum of atorvastatin with the InChIkey XUKUURHRXDUEBC-UHFFFAOYSA-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)
SMILES CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
InChI Key XUKUURHRXDUEBC-UHFFFAOYSA-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-UoB-XB000700
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MetadataPublished 2023-04-25
Related Molecule
  • 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
    LSM-5164 LINCS
    PD075665 ProbesDrugs
    SCHEMBL537781 SureChEMBL
    MCULE-7757497895 Mcule
    94450 ChEBI
    2250 PubChem
    The data in this table is sourced from UniChem at EBI.