ACCESSION: MSBNK-BAFG-CSL23111010046
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$SPLASH: splash10-006t-0950000000-a920d15f39e65ab52522
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  79.06 0.6 58
  81.0754 0.7 67
  91.061 0.4 38
  97.0693 0.4 38
  117.0729 0.5 48
  129.0721 0.8 77
  131.0891 0.8 77
  141.0731 0.7 67
  143.0876 1.9 184
  145.1026 0.9 87
  155.0869 3 290
  156.0932 1.4 135
  157.1002 3.4 329
  159.1208 0.7 67
  168.1017 0.9 87
  169.1021 5.8 562
  171.1168 5.3 514
  173.1328 0.9 87
  179.0843 0.5 48
  181.1024 2.3 223
  182.1104 1.4 135
  183.1159 1 96
  189.1302 1.8 174
  193.0985 0.6 58
  195.1165 3 290
  197.1316 9.9 960
  199.1489 1.2 116
  206.108 0.6 58
  208.1203 0.6 58
  209.1333 1.1 106
  211.1496 0.6 58
  213.1657 1.4 135
  215.1431 2.2 213
  219.113 0.4 38
  221.1327 2.2 213
  223.1111 0.9 87
  223.1474 10.3 999
  232.1254 1.7 164
  237.1664 0.6 58
  241.1441 0.4 38
  241.1602 1.2 116
  247.1472 4.3 417
  265.1582 1.1 106
  283.1663 0.6 58
  301.1754 0.9 87
//