MassBank Record: MSBNK-BAFG-CSL2311093864
ACCESSION: MSBNK-BAFG-CSL2311093864
RECORD_TITLE: Simvastatin; LC-ESI-QTOF; MS2; 100 V
DATE: 2023.11.09
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$NAME: Simvastatin
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C25H38O5
CH$EXACT_MASS: 418.2719
CH$SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
CH$IUPAC: InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
CH$LINK: CAS
79902-63-9
CH$LINK: INCHIKEY
RYMZZMVNJRMUDD-HGQWONQESA-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 15.438 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 419.2792
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: splash10-004l-1900000000-024faad4671f4d312101
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
65.0419 0.4 34
77.0426 2.6 225
79.0567 2.2 191
81.0724 0.4 34
91.0559 4.4 382
103.0545 0.7 60
105.0703 3.5 304
115.0549 4.3 373
115.0732 0.5 43
116.0639 1 86
117.0701 2.2 191
119.0851 1.7 147
127.0536 2.9 251
128.062 11.5 999
129.0697 5.7 495
130.0791 0.8 69
131.0861 1.8 156
141.0698 6.4 555
142.0765 3.4 295
143.0851 4.4 382
144.0943 0.8 69
145.1005 0.8 69
152.0614 1.1 95
153.0709 3.9 338
154.0768 1.3 112
155.0872 1.7 147
156.0957 0.6 52
158.1085 0.4 34
165.0669 1.7 147
166.0757 0.5 43
167.0857 1.2 104
169.0993 0.5 43
178.0796 0.6 52
179.0865 0.9 78
180.0935 0.6 52
181.1015 0.7 60
191.0859 0.5 43
//
system version 2.2.8-SNAPSHOT