MassBank Record: MSBNK-BAFG-CSL23111010046
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
//