MassBank Record: AU112903

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Atorvastatin; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU112903
RECORD_TITLE: Atorvastatin; LC-ESI-QTOF; MS2; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 10.070 min AC$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 559.2646 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$SPLASH: splash10-0006-0000900000-4009a70e947dcceb6e0f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 250.104 C17H13FN+ 6 250.1027 5.27 276.1202 C19H15FN+ 7 276.1183 6.69 292.1519 C20H19FN+ 7 292.1496 8.03 293.1558 C19[13]CH19FN+ 1 293.1535 7.8 294.167 C20H21FN+ 7 294.1653 5.88 318.168 C18H24NO4+ 7 318.17 -6.15 336.1434 C20H20N2O3+ 7 336.1468 -10.35 362.157 C23H21FNO2+ 6 362.1551 5.19 380.1671 C26H21FN2+ 6 380.1683 -3.13 380.2022 C24H27FNO2+ 7 380.202 0.36 381.1716 C25[13]CH21FN2+ 1 381.1722 -1.53 398.178 C29H22N2+ 6 398.1778 0.53 399.1841 C28[13]CH22N2+ 1 399.1817 6.19 404.2046 C26H27FNO2+ 8 404.202 6.32 406.1467 C30H18N2+ 6 406.1464 0.55 422.2159 C29H27FN2+ 8 422.2153 1.51 423.2186 C28[13]CH27FN2+ 1 423.2192 -1.42 424.1618 C32H21F+ 9 424.1622 -0.95 430.1851 C30H23FN2+ 8 430.184 2.57 440.2273 C29H29FN2O+ 8 440.2258 3.37 441.2301 C29H31NO3+ 7 441.2298 0.51 442.2326 C30H31FO2+ 8 442.2303 5.36 443.2363 C29[13]CH31FO2+ 1 443.2342 4.76 448.1945 C30H25FN2O+ 8 448.1945 -0.09 449.1971 C29[13]CH25FN2O+ 1 449.1984 -3.1 466.2057 C30H27FN2O2+ 6 466.2051 1.31 467.2089 C30H29NO4+ 6 467.2091 -0.48 468.2089 C29[13]CH29NO4+ 1 468.213 -8.81 517.2197 C31H32FNO5+ 3 517.2259 -12.04 559.2641 C33H36FN2O5+ 1 559.2603 6.86 560.2683 C32[13]CH36FN2O5+ 1 560.2642 7.34 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 250.104 5836 31 276.1202 1700 9 292.1519 14572 79 293.1558 2716 14 294.167 2352 12 318.168 1120 6 336.1434 1500 8 362.157 2684 14 380.1671 7068 38 380.2022 1004 5 381.1716 2112 11 398.178 3116 16 399.1841 1108 6 404.2046 2840 15 406.1467 1204 6 422.2159 16144 87 423.2186 5544 30 424.1618 1936 10 430.1851 1804 9 440.2273 183516 999 441.2301 53688 292 442.2326 7188 39 443.2363 1104 6 448.1945 3216 17 449.1971 1100 5 466.2057 14624 79 467.2089 5188 28 468.2089 948 5 517.2197 1148 6 559.2641 8552 46 560.2683 3324 18 //