ACCESSION: MSBNK-BAFG-CSL23111010056
RECORD_TITLE: 6`-Hydroxymethyl Simvastatin; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
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$NAME: 6`-Hydroxymethyl Simvastatin
CH$COMPOUND_CLASS: Metabolite; Pharmaceutical
CH$FORMULA: C₂₅H₃₈O₆
CH$EXACT_MASS: 434.2668
CH$SMILES: CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)CO
CH$IUPAC: InChI=1S/C25H38O6/c1-5-25(3,4)24(29)31-21-11-16(14-26)10-17-7-6-15(2)20(23(17)21)9-8-19-12-18(27)13-22(28)30-19/h6-7,10,15-16,18-21,23,26-27H,5,8-9,11-14H2,1-4H3
CH$LINK: CAS 128241-03-2
CH$LINK: INCHIKEY ATPFRGQBOVFFQM-UHFFFAOYSA-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 10.786 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 435.2741
MS$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$SPLASH: splash10-006t-0960000000-b4b1b8a97f92d27be1fb
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  131.087 0.5 68
  141.0722 0.5 68
  142.0777 0.8 109
  143.0858 1.1 150
  145.105 0.4 54
  155.0879 1.3 177
  156.096 0.9 123
  157.1004 1.8 246
  169.0996 3.5 478
  171.1188 2.4 328
  173.1373 0.4 54
  181.1018 1.2 164
  182.1108 0.8 109
  183.1181 0.6 82
  189.1356 0.6 82
  195.1181 1.6 218
  197.1327 7.3 999
  199.1511 0.8 109
  207.122 0.6 82
  208.1205 0.5 68
  215.1393 1.3 177
  221.1299 1.7 232
  223.1483 5.3 725
  232.1238 0.5 68
  237.1651 0.8 109
  241.1644 1.4 191
  247.149 2.3 314
  265.1473 0.5 68
  265.1603 1.7 232
  283.1654 1.1 150
  301.1729 1.3 177
//