ACCESSION: MSBNK-BAFG-CSL2311093858
RECORD_TITLE: Simvastatin; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-002f-1900000000-685b5b1be9af7b09d4f0
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  67.0587 0.6 76
  77.0425 1.9 243
  79.0569 2.1 268
  81.0711 0.9 115
  91.0558 4.1 525
  93.071 0.7 89
  103.0552 0.7 89
  105.0706 4.1 525
  107.0882 0.5 64
  115.0542 2.3 294
  116.061 0.9 115
  117.0695 1.6 204
  119.0862 1.7 217
  127.0545 1.9 243
  128.0621 7.8 999
  129.0701 5.6 717
  130.0764 0.9 115
  131.0858 2.6 333
  133.1019 0.4 51
  141.0694 5.4 691
  142.0761 3.8 486
  143.0852 6.5 832
  144.0932 1.2 153
  145.1014 1.3 166
  152.0623 0.6 76
  153.0686 2.8 358
  154.0769 1.2 153
  155.0835 2.1 268
  156.094 0.8 102
  157.0997 0.8 102
  158.1088 1 128
  159.1171 0.9 115
  165.0699 0.9 115
  166.078 0.5 64
  167.0841 0.8 102
  168.0937 0.9 115
  169.1014 1.3 166
  173.1315 0.4 51
  178.076 0.7 89
  179.0871 0.7 89
  181.1009 0.9 115
  195.1151 0.6 76
//