ACCESSION: MSBNK-BAFG-CSL23111010045
RECORD_TITLE: 6`-Hydroxymethyl Simvastatin; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-006t-0790000000-3288e07e98ec034e733b
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  79.0582 0.5 37
  125.0617 0.4 30
  129.0737 0.6 45
  131.0858 0.5 37
  141.074 0.5 37
  143.0853 0.7 52
  155.0861 1.5 112
  157.1029 2.2 165
  159.1209 1.1 82
  169.1027 2.7 202
  171.1182 4.3 322
  173.1345 0.7 52
  181.1003 1 75
  183.1212 0.9 67
  189.1277 2.9 217
  195.1204 1.6 120
  197.1343 13.3 999
  199.1468 2.2 165
  209.1328 0.7 52
  211.1165 0.5 37
  211.1484 0.7 52
  213.1632 1.2 90
  215.1429 2.7 202
  219.1257 0.7 52
  221.1338 2.5 187
  223.111 0.5 37
  223.1489 9.8 736
  227.1202 0.4 30
  237.129 0.5 37
  237.1649 2.1 157
  241.1599 3 225
  247.1497 8.2 615
  265.1583 5.1 383
  283.1694 3.9 292
  301.1781 2.2 165
//