MassBank Record: MSBNK-BAFG-CSL23111010050
ACCESSION: MSBNK-BAFG-CSL23111010050
RECORD_TITLE: 6`-Hydroxymethyl Simvastatin; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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: splash10-0gdl-0900000000-3076e9b7538bfb75aff1
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
77.0452 0.9 147
79.0583 0.6 98
91.0596 1.1 180
105.073 0.6 98
115.0573 2.9 474
117.074 0.5 81
127.0578 1.2 196
128.0637 4.5 736
129.072 1.8 294
141.071 6.1 999
142.077 2.5 409
143.0836 0.7 114
152.0652 2.2 360
153.0708 3.9 638
154.0783 1.7 278
155.0893 0.8 131
156.0956 1.6 262
157.0994 0.8 131
165.0711 4.2 687
166.0793 1 163
167.0832 2.1 343
169.1022 0.8 131
178.0771 2.2 360
179.0866 1.5 245
181.0991 0.5 81
189.0745 0.6 98
191.086 1.1 180
193.1041 0.4 65
//