ACCESSION: MSBNK-BAFG-CSL2311093870
RECORD_TITLE: Simvastatin; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0ac4-0900000000-3b5231eb323e03efe6df
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  67.0581 0.7 47
  77.041 0.7 47
  79.057 2.9 195
  81.0726 1.8 121
  83.0508 0.8 54
  91.0553 1.9 128
  93.0707 1.2 80
  95.0851 0.7 47
  103.0542 0.4 27
  105.0693 4.9 330
  107.0848 1.2 80
  115.0562 0.7 47
  116.0618 0.5 33
  117.0692 1.4 94
  119.0871 2.3 155
  121.1016 0.6 40
  127.0545 0.5 33
  128.0612 2.9 195
  129.0695 2.7 182
  130.0783 1 67
  131.0846 5.2 351
  133.0995 0.5 33
  141.0689 1.8 121
  142.079 2.8 188
  143.0849 14.8 999
  144.0937 1.5 101
  145.1006 5.1 344
  153.07 0.9 60
  154.0774 0.9 60
  155.0863 3.1 209
  156.092 1.9 128
  157.1016 4.9 330
  158.1078 1.6 108
  159.1159 5.6 377
  167.0844 1.1 74
  168.0947 1.4 94
  169.1018 6.9 465
  170.1078 0.8 54
  171.117 3.7 249
  173.1315 8.9 600
  179.0863 0.6 40
  181.1006 1.5 101
  182.1098 0.9 60
  183.1166 3.9 263
  185.1299 0.8 54
  193.1015 1.1 74
  195.1157 1 67
  197.1337 2 134
  199.1488 6.5 438
  201.1668 0.9 60
  207.1165 0.6 40
  210.1402 0.6 40
  211.1468 0.6 40
  219.1165 1 67
  223.15 1.1 74
  225.1627 3.1 209
  234.1454 0.5 33
//