ACCESSION: MSBNK-BAFG-CSL2311093868
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$SPLASH: splash10-0092-0940000000-c10012a6fe187bee3f5f
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  79.0551 1.1 43
  81.072 1.9 75
  83.0508 0.8 31
  85.0683 0.5 19
  91.0561 0.7 27
  93.0707 0.7 27
  95.0866 0.6 23
  97.0637 1 39
  105.0691 1.7 67
  107.0848 2.6 103
  108.0447 0.7 27
  119.0837 0.8 31
  121.1006 0.9 35
  125.058 0.5 19
  128.0616 0.4 15
  129.0701 0.5 19
  131.085 2.9 115
  133.0999 1.1 43
  135.1166 0.4 15
  141.0685 0.4 15
  142.0773 0.8 31
  143.0844 5.3 211
  145.1005 4.6 183
  147.1163 0.5 19
  155.0861 1.8 71
  156.0953 0.6 23
  157.1002 4.4 175
  158.1078 0.9 35
  159.1157 6.6 263
  161.1327 0.6 23
  163.1089 0.5 19
  165.088 0.4 15
  169.1002 5.2 207
  171.1164 5.1 203
  173.1316 17.3 691
  181.1001 1 39
  183.1158 2.7 107
  183.1295 0.4 15
  185.1284 0.9 35
  191.1057 1.3 51
  193.0975 0.9 35
  195.1146 0.9 35
  197.1318 3.4 135
  199.1472 25 999
  201.1623 4.1 163
  203.1057 0.4 15
  207.1153 1.5 59
  211.1092 0.5 19
  211.1462 1.2 47
  215.175 0.8 31
  219.1166 0.5 19
  221.1307 1 39
  223.1474 4.4 175
  225.1248 1.1 43
  225.1631 17.6 703
  229.1238 0.7 27
  234.1354 0.4 15
  239.1762 2.9 115
  243.1715 4.5 179
  249.1627 3.5 139
  267.1741 2.2 87
  285.183 2.5 99
//