MassBank Record: AU112954

Home Search Record Index Data Privacy Imprint


Atorvastatin; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M-H]-
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU112954
RECORD_TITLE: Atorvastatin; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M-H]-
DATE: 2016.02.25
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1129

CH$NAME: Atorvastatin CH$NAME: atorvastatin CH$NAME: (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C33H35FN2O5 CH$EXACT_MASS: 558.2530004 CH$SMILES: CC(C)c1c(c(c(n1CC[C@H](C[C@H](CC(=O)O)O)O)c2ccc(cc2)F)c3ccccc3)/C(=N/c4ccccc4)/O CH$IUPAC: 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 CH$LINK: CAS 134523-00-5 CH$LINK: CHEBI 39548 CH$LINK: KEGG C06834 CH$LINK: PUBCHEM CID:60823 CH$LINK: INCHIKEY XUKUURHRXDUEBC-KAYWLYCHSA-N CH$LINK: CHEMSPIDER 54810 CH$LINK: COMPTOX DTXSID8029868
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 9.273 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate
MS$FOCUSED_ION: BASE_PEAK 557.2362 MS$FOCUSED_ION: PRECURSOR_M/Z 557.2457 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-002b-0059000000-0942bc1e35434cd7d0d3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 278.1301 C19H18O2- 5 278.1312 -3.96 397.1672 C26H23NO3- 7 397.1683 -2.76 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 278.1301 392 572 397.1672 684 999 //