MassBank Record: AU112906

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Atorvastatin; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU112906
RECORD_TITLE: Atorvastatin; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2016.02.20
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$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 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$CHROMATOGRAPHY: RETENTION_TIME 10.054 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 559.2627 MS$FOCUSED_ION: PRECURSOR_M/Z 559.2603 MS$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$SPLASH: splash10-0a4i-0000090000-e741fcb91eb29d1032cb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 440.226 C29H29FN2O+ 7 440.2258 0.4 441.2307 C28[13]CH29FN2O+ 1 441.2297 2.18 466.2091 C30H27FN2O2+ 7 466.2051 8.59 467.2121 C29[13]CH27FN2O2+ 1 467.209 6.58 559.2646 C33H36FN2O5+ 1 559.2603 7.69 560.2674 C32[13]CH36FN2O5+ 1 560.2642 5.79 561.2694 C31[13]C2H36FN2O5+ 1 561.2675 3.41 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 440.226 3324 33 441.2307 932 9 466.2091 2736 27 467.2121 552 5 559.2646 99732 999 560.2674 36392 364 561.2694 7204 72 //