ACCESSION: MSBNK-BAFG-CSL23111010059
RECORD_TITLE: 6`-Hydroxymethyl Simvastatin; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0aou-0900000000-44f43283f1b1d7c99cbb
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  79.0598 0.8 216
  91.0565 0.7 188
  105.0696 0.5 134
  115.0589 0.6 161
  117.071 1.2 323
  119.0877 0.4 108
  127.0565 0.9 242
  128.0635 1.5 404
  129.0706 1.2 323
  131.0878 0.8 216
  141.0725 2.2 594
  142.0782 2.5 675
  143.088 2.3 620
  152.0688 0.6 161
  153.0613 0.4 108
  153.0721 1.1 297
  154.0788 1.8 485
  155.086 3.4 917
  156.0937 3.7 999
  157.1019 1.5 404
  165.0679 1.5 404
  166.0765 0.7 188
  167.0874 2.5 675
  168.0882 0.5 134
  168.0989 0.5 134
  169.0997 3.5 945
  171.1163 1.8 485
  178.0725 0.7 188
  179.0873 1.9 513
  180.09 0.8 216
  181.1023 1.2 323
  182.1072 1.4 377
  191.0833 0.8 216
  193.1025 1.4 377
  194.1064 0.6 161
  195.1182 1.8 485
  197.1314 1.5 404
  205.0997 0.5 134
  206.1139 0.4 108
  208.1245 0.5 134
  217.1028 0.9 242
  223.1434 0.5 134
//