MassBank Record: AU112805

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Simvastatin; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU112805
RECORD_TITLE: Simvastatin; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1128

CH$NAME: Simvastatin CH$NAME: [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C25H38O5 CH$EXACT_MASS: 418.2719243 CH$SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C CH$IUPAC: InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1 CH$LINK: CAS 79902-63-9 CH$LINK: CHEBI 9150 CH$LINK: KEGG D00434 CH$LINK: PUBCHEM CID:54454 CH$LINK: INCHIKEY RYMZZMVNJRMUDD-HGQWONQESA-N CH$LINK: CHEMSPIDER 49179 CH$LINK: COMPTOX DTXSID0023581
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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 12.5 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B 90:10 methanol:water with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 436.3059 MS$FOCUSED_ION: PRECURSOR_M/Z 419.2792 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2
PK$SPLASH: splash10-0597-0900000000-012d0d6fcabbd21d696d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 131.0858 C10H11+ 1 131.0855 1.99 143.0842 C11H11+ 1 143.0855 -9.22 144.0924 C11H12+ 1 144.0934 -6.44 145.1008 C11H13+ 1 145.1012 -2.28 157.1008 C12H13+ 2 157.1012 -2.31 159.1147 C12H15+ 1 159.1168 -13.38 169.1013 C13H13+ 2 169.1012 0.81 173.1322 C13H17+ 2 173.1325 -1.82 183.1159 C14H15+ 2 183.1168 -4.94 197.1318 C15H17+ 2 197.1325 -3.2 199.1474 C15H19+ 2 199.1481 -3.49 225.1631 C17H21+ 2 225.1638 -3.21 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 131.0858 452 434 143.0842 1040 999 144.0924 364 349 145.1008 440 422 157.1008 488 468 159.1147 556 534 169.1013 508 487 173.1322 764 733 183.1159 320 307 197.1318 336 322 199.1474 648 622 225.1631 420 403 //