MassBank Record: MSBNK-BAFG-CSL2311093860
ACCESSION: MSBNK-BAFG-CSL2311093860
RECORD_TITLE: Simvastatin; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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: splash10-004i-1900000000-4a38a6174bb49a1dae3b
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
65.0423 0.8 76
77.0415 2.8 268
79.0561 1.9 182
91.0549 3.8 365
103.0542 0.4 38
105.0695 1.9 182
115.0537 6 576
116.0632 0.8 76
117.0698 0.9 86
127.0547 2.5 240
128.0623 10.4 999
128.0858 0.6 57
129.0692 3.9 374
130.0753 0.5 48
131.0854 0.7 67
141.0687 5.4 518
142.0775 0.6 57
143.0851 1.5 144
152.0603 1.9 182
153.0698 2.4 230
154.0777 0.9 86
155.0851 0.6 57
165.0686 1.7 163
166.0774 0.5 48
167.0869 0.6 57
178.079 0.8 76
189.0685 0.4 38
203.0847 0.4 38
//
system version 2.2.8-SNAPSHOT