ACCESSION: MSBNK-BAFG-CSL2311093869
RECORD_TITLE: Simvastatin; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-002f-1900000000-1a696e49ef6658608d11
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  67.0567 0.6 54
  77.042 2.2 201
  79.0567 2.9 265
  81.073 1.1 100
  91.0563 5.3 485
  93.0702 1.3 119
  103.0529 0.6 54
  105.0697 6 549
  107.0849 0.7 64
  115.0551 3.2 293
  116.0621 0.7 64
  117.0707 1.9 174
  119.0855 2.1 192
  127.0542 1.7 155
  128.0614 9.5 870
  128.0808 0.4 36
  129.0696 5.1 467
  130.0777 1.6 146
  131.0855 4.4 403
  133.1006 0.5 45
  141.0698 4.6 421
  142.0771 4.4 403
  143.0855 10.9 999
  144.0927 1.5 137
  145.0997 3.4 311
  152.0634 0.7 64
  153.0693 2.8 256
  154.0788 2.4 219
  155.0848 3.6 329
  156.093 2.6 238
  157.1008 3.1 284
  158.1101 1.8 164
  159.116 1.9 174
  165.0703 1.5 137
  166.0756 0.8 73
  167.0861 1.9 174
  168.0931 1.3 119
  169.101 3.1 284
  171.1159 1 91
  173.1333 2.5 229
  178.077 0.5 45
  179.0834 1 91
  180.0924 0.6 54
  181.1 1.5 137
  182.1059 0.8 73
  183.1167 1.6 146
  193.1002 0.9 82
  195.1156 0.5 45
  197.1346 0.6 54
  199.1455 0.5 45
  203.0855 0.6 54
  210.1402 0.6 54
//