ACCESSION: MSBNK-BAFG-CSL23111010054
RECORD_TITLE: 6`-Hydroxymethyl Simvastatin; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0693-0900000000-7644782a3ac646d2909b
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  77.0439 0.5 138
  79.0596 0.9 249
  91.0593 1 277
  105.073 0.7 194
  115.0575 0.9 249
  127.0583 0.8 222
  128.0618 2.4 666
  129.0717 1.8 499
  131.0851 0.4 111
  141.0709 3.6 999
  142.0799 3.2 888
  143.0868 1.8 499
  152.0664 0.5 138
  153.0722 3.1 860
  154.078 1.7 471
  155.0854 2.5 693
  156.0944 2.9 804
  157.0999 0.6 166
  165.0712 2.4 666
  166.0771 1 277
  167.0856 2.9 804
  168.0901 0.7 194
  169.1007 2.2 610
  171.1179 1 277
  178.079 1 277
  179.0845 2.3 638
  180.0942 0.9 249
  181.0987 0.6 166
  181.1094 0.7 194
  182.1098 1.3 360
  191.0842 0.7 194
  193.1006 1.1 305
  195.1189 0.9 249
  197.1304 0.6 166
  205.1009 0.8 222
  217.1025 1 277
//