ACCESSION: MSBNK-BAFG-CSL2311093861
RECORD_TITLE: Simvastatin; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0092-0930000000-6cd2e28c722407eaee67
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  79.0567 1.1 69
  81.0708 0.6 37
  83.0521 0.5 31
  91.0538 0.8 50
  93.0714 0.6 37
  97.0651 0.5 31
  105.0706 1.7 106
  107.0845 1.6 100
  108.0459 0.6 37
  117.0732 0.5 31
  119.0861 1.5 94
  121.099 0.6 37
  128.0606 0.7 43
  129.0685 0.6 37
  131.0865 2.8 175
  133.1011 0.8 50
  141.0707 0.9 56
  142.0806 0.5 31
  143.0852 6 376
  144.0987 0.4 25
  145.0999 3.5 219
  145.1146 0.5 31
  147.1173 0.5 31
  154.0778 0.4 25
  155.0859 1.9 119
  156.0933 1.2 75
  157.0999 3.6 226
  158.1101 0.8 50
  159.116 4.7 295
  169.1014 3.9 245
  171.1168 4.1 257
  173.1314 10.4 653
  181.1011 1.1 69
  183.1172 2.5 157
  185.1322 0.7 43
  191.1044 0.6 37
  193.1054 0.6 37
  195.1169 0.6 37
  197.133 2.3 144
  199.1464 15.9 999
  201.1612 2.2 138
  205.1225 0.5 31
  207.1194 1.2 75
  211.1109 0.6 37
  211.1466 1.3 81
  215.1782 0.5 31
  221.1324 0.5 31
  223.1478 2 125
  225.1254 0.6 37
  225.1621 10.2 640
  229.1202 0.5 31
  239.1391 0.6 37
  239.1779 1.7 106
  243.1739 3.2 201
  249.1631 2.2 138
  267.1735 2.3 144
  285.1841 2.3 144
  285.2024 0.4 25
  303.1955 0.6 37
//