ACCESSION: MSBNK-BAFG-CSL2311093857
RECORD_TITLE: Simvastatin; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-054o-1900000000-64589716b4d1ad75b192
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  77.0409 1.2 128
  79.0558 2.9 311
  81.0714 1.4 150
  83.0496 0.6 64
  91.055 2.4 257
  93.0705 0.9 96
  95.0861 0.4 42
  97.0647 0.4 42
  103.054 0.5 53
  105.0697 3.6 386
  107.0847 0.8 85
  115.0526 1 107
  117.0694 2 214
  119.0857 2.1 225
  127.055 1.2 128
  128.0611 5.4 580
  129.069 3.6 386
  130.076 1.1 118
  131.0846 4.7 504
  141.0677 2.1 225
  142.077 3.7 397
  143.0849 9.3 999
  144.0919 1.1 118
  145.1008 3.6 386
  153.0678 0.9 96
  154.0775 1.3 139
  155.0849 3.3 354
  156.093 2 214
  157.0998 2.9 311
  158.1087 1.8 193
  159.116 3 322
  165.0669 0.6 64
  167.0864 1.3 139
  168.091 1.6 171
  169.1001 3.8 408
  170.1117 0.4 42
  171.1155 1.6 171
  173.132 3.7 397
  179.0867 0.7 75
  181.1009 1.4 150
  182.1104 0.8 85
  183.1151 1.4 150
  191.0861 0.5 53
  193.1002 1.2 128
  195.1158 0.8 85
  197.1308 0.7 75
  199.1471 2.1 225
  219.1148 0.6 64
  223.1482 0.5 53
  225.1695 1.1 118
//