ACCESSION: MSBNK-BAFG-CSL23111010053
RECORD_TITLE: 6`-Hydroxymethyl Simvastatin; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-05tb-0920000000-bb77ec23d0b1446c40eb
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  79.0597 0.5 67
  81.0753 0.4 54
  91.0596 0.4 54
  117.0725 0.5 67
  119.0866 0.7 94
  129.0705 0.9 121
  131.0866 0.7 94
  141.0702 1.4 188
  142.0788 1.3 175
  143.0881 2.7 364
  145.1015 0.5 67
  153.0734 0.7 94
  154.0813 0.8 108
  155.0873 3.3 445
  156.0934 3.3 445
  157.1012 2.4 323
  159.1157 1 134
  165.0701 0.7 94
  166.0785 0.6 80
  167.0854 1.3 175
  168.101 0.6 80
  169.102 6.3 850
  171.1165 5.7 769
  173.1364 0.4 54
  179.0852 1 134
  180.0924 0.8 108
  181.0998 2.7 364
  182.1086 2.1 283
  183.1164 0.8 108
  189.1258 1.8 242
  193.1034 1.5 202
  194.1083 0.7 94
  195.1175 4.2 567
  197.1331 7.4 999
  199.1476 0.7 94
  206.1091 0.6 80
  208.1192 1.3 175
  209.1357 1.1 148
  211.1448 0.7 94
  215.1422 0.9 121
  217.0967 0.8 108
  219.116 0.9 121
  221.132 1.9 256
  223.1502 4.1 553
  227.1138 0.4 54
  232.1272 0.9 121
  241.1599 0.8 108
  247.1477 1.8 242
  265.1547 0.6 80
//