ACCESSION: MSBNK-BAFG-CSL2311093867
RECORD_TITLE: Simvastatin; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-009b-0790000000-17307ecd863e31d09f6d
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  79.0575 0.7 24
  81.0724 0.8 28
  95.0874 0.5 17
  97.066 1.2 42
  105.0696 0.8 28
  107.085 1.5 52
  108.0461 1.2 42
  119.0859 0.6 21
  121.0998 0.7 24
  125.0592 1 35
  131.0854 1 35
  135.1166 0.4 14
  143.0686 0.5 17
  143.0851 1.7 59
  145.1028 2.4 84
  155.089 0.6 21
  157.1003 2.5 87
  158.1081 0.6 21
  159.1171 4 140
  161.1318 0.5 17
  169.1013 3 105
  171.1164 4.3 150
  173.1325 15.1 529
  181.102 0.6 21
  183.1178 1.6 56
  185.1301 1.8 63
  191.1076 1.4 49
  197.1321 2.3 80
  199.1486 28.5 999
  201.1637 7.9 276
  205.1257 0.4 14
  207.1153 1 35
  209.1203 0.6 21
  211.1108 0.9 31
  211.1474 1.8 63
  215.1791 1.7 59
  221.1321 0.8 28
  223.1489 4.8 168
  225.1292 1 35
  225.1643 21.5 753
  229.1219 1.6 56
  234.1384 0.4 14
  239.1448 1.3 45
  239.1796 7.1 248
  243.1411 0.6 21
  243.1735 14.1 494
  243.1989 0.8 28
  249.1644 7.4 259
  267.1741 8.1 283
  285.1855 11.2 392
  303.1963 2.6 91
  419.2401 0.5 17
//