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MassBank Record: MSBNK-Athens_Univ-AU112805

Simvastatin; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-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 water:methanol 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
//

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