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MassBank Record: MSBNK-BAFG-CSL2311093864

Simvastatin; LC-ESI-QTOF; MS2; 100 V

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

ACCESSION: MSBNK-BAFG-CSL2311093864
RECORD_TITLE: Simvastatin; LC-ESI-QTOF; MS2; 100 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Simvastatin
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C25H38O5
CH$EXACT_MASS: 418.2719
CH$SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
CH$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: INCHIKEY RYMZZMVNJRMUDD-HGQWONQESA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.438 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 419.2792
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-004l-1900000000-024faad4671f4d312101
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  65.0419 0.4 34
  77.0426 2.6 225
  79.0567 2.2 191
  81.0724 0.4 34
  91.0559 4.4 382
  103.0545 0.7 60
  105.0703 3.5 304
  115.0549 4.3 373
  115.0732 0.5 43
  116.0639 1 86
  117.0701 2.2 191
  119.0851 1.7 147
  127.0536 2.9 251
  128.062 11.5 999
  129.0697 5.7 495
  130.0791 0.8 69
  131.0861 1.8 156
  141.0698 6.4 555
  142.0765 3.4 295
  143.0851 4.4 382
  144.0943 0.8 69
  145.1005 0.8 69
  152.0614 1.1 95
  153.0709 3.9 338
  154.0768 1.3 112
  155.0872 1.7 147
  156.0957 0.6 52
  158.1085 0.4 34
  165.0669 1.7 147
  166.0757 0.5 43
  167.0857 1.2 104
  169.0993 0.5 43
  178.0796 0.6 52
  179.0865 0.9 78
  180.0935 0.6 52
  181.1015 0.7 60
  191.0859 0.5 43
//

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