ACCESSION: MSBNK-BAFG-CSL2311093859
RECORD_TITLE: Simvastatin; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0595-0910000000-c655d3310be1d5165382
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  67.0594 0.4 40
  79.0579 1.2 122
  81.0712 1 101
  83.051 0.6 61
  85.0648 0.4 40
  91.0552 0.5 50
  93.0688 0.9 91
  97.0638 0.5 50
  105.069 2.5 254
  107.0858 1 101
  108.0456 0.6 61
  117.0691 0.8 81
  119.0856 1.5 152
  128.0612 1.3 132
  129.0703 0.8 81
  131.0852 3.8 387
  133.1059 0.9 91
  141.0696 0.7 71
  142.0778 1.6 163
  143.0851 7.9 805
  144.0974 0.8 81
  145.1007 4.4 448
  147.1197 0.4 40
  155.0855 2.3 234
  156.0946 0.9 91
  157.1007 4.4 448
  158.1068 1.7 173
  159.1168 4.4 448
  168.0946 1 101
  169.1001 4.4 448
  171.1166 3.9 397
  173.1321 8 815
  181.0997 0.7 71
  183.1163 3.5 356
  185.1336 0.5 50
  193.0997 0.4 40
  195.1188 0.6 61
  197.1312 1.9 193
  199.1482 9.8 999
  201.1619 1.1 112
  207.1177 1.4 142
  211.1482 0.6 61
  223.1466 1.4 142
  225.1639 5.7 581
  234.1407 0.5 50
  239.1738 0.5 50
  243.1738 0.6 61
  249.1626 0.5 50
//