ACCESSION: MSBNK-BAFG-CSL23111010057
RECORD_TITLE: 6`-Hydroxymethyl Simvastatin; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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$SPLASH: splash10-0apm-0910000000-c83c104e8e387f2c18c7
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  79.0583 0.9 183
  81.0763 0.4 81
  105.0729 0.9 183
  117.0677 0.4 81
  128.0628 1.2 244
  129.0689 1.1 224
  131.0894 0.8 163
  141.0719 2.4 489
  142.0795 1.3 265
  143.0868 2.7 550
  145.1043 1.2 244
  153.0698 1 203
  154.0823 1.8 366
  155.0861 3.6 733
  156.0948 3.5 713
  157.1021 1.6 326
  159.1155 0.8 163
  165.0712 1.4 285
  166.0771 0.5 101
  167.083 1.9 387
  168.0906 1.3 265
  169.0999 4.9 999
  171.1173 2.6 530
  179.0873 0.6 122
  180.0936 1.1 224
  181.0999 2.1 428
  182.111 2.7 550
  183.1172 0.9 183
  189.1273 0.5 101
  191.0823 0.6 122
  193.1006 1.2 244
  195.1151 2.6 530
  197.1291 3.3 672
  206.1068 1.1 224
  207.1202 0.5 101
  208.1227 0.4 81
  209.1338 0.6 122
  217.0868 0.5 101
  217.1008 0.9 183
  223.146 1.5 305
  232.1267 0.7 142
//