ACCESSION: MSBNK-Eawag-EA280211
RECORD_TITLE: Rosuvastatin; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2802
CH$NAME: Rosuvastatin
CH$NAME: (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H28FN3O6S
CH$EXACT_MASS: 481.16828
CH$SMILES: CC(C)C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C
CH$IUPAC: InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1
CH$LINK: CAS
287714-41-4
CH$LINK: CHEBI
38545
CH$LINK: CHEMSPIDER
393589
CH$LINK: COMPTOX
DTXSID8048492
CH$LINK: INCHIKEY
BPRHUIZQVSMCRT-VEUZHWNKSA-N
CH$LINK: PUBCHEM
CID:446157
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 482.1762
MS$FOCUSED_ION: PRECURSOR_M/Z 482.1756
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0ab9-0191000000-8d3e939543bd8eaa5184
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
133.0449 C9H6F+ 2 133.0448 0.79
148.0564 C9H7FN+ 2 148.0557 4.57
149.1071 C9H13N2+ 1 149.1073 -1.17
174.0717 C11H9FN+ 4 174.0714 1.93
189.0822 C11H10FN2+ 3 189.0823 -0.02
200.0869 C10H16O2S+ 5 200.0866 1.79
201.0818 C9H15NO2S+ 2 201.0818 0.19
202.1031 C13H13FN+ 4 202.1027 2.06
203.0979 C12H12FN2+ 3 203.0979 -0.21
214.1024 C14H13FN+ 5 214.1027 -1.37
215.1099 C6H18FN3O2S+ 3 215.1098 0.43
216.0934 C17H12+ 5 216.0934 0.41
216.1173 C6H19FN3O2S+ 4 216.1177 -1.58
217.101 C12H12FN3+ 4 217.101 -0.08
227.0976 C11H17NO2S+ 3 227.0975 0.44
228.0929 C10H16N2O2S+ 4 228.0927 0.7
230.1086 C10H18N2O2S+ 4 230.1084 0.91
242.1088 C14H13FN3+ 4 242.1088 -0.09
243.1165 C14H14FN3+ 4 243.1166 -0.48
244.1128 C12H20O3S+ 5 244.1128 0.3
244.1251 C8H21FN2O3S+ 5 244.1251 -0.09
254.1081 C12H18N2O2S+ 3 254.1084 -0.91
255.1164 C9H20FN2O3S+ 4 255.1173 -3.52
256.1244 C15H15FN3+ 4 256.1245 -0.28
257.1323 C15H16FN3+ 4 257.1323 0.21
258.1399 C15H17FN3+ 4 258.1401 -0.59
268.1241 C13H20N2O2S+ 4 268.124 0.22
270.1401 C16H17FN3+ 4 270.1401 -0.05
272.1557 C16H19FN3+ 4 272.1558 -0.08
282.1401 C14H22N2O2S+ 5 282.1397 1.66
300.1506 C17H19FN3O+ 6 300.1507 -0.36
314.1659 C15H26N2O3S+ 4 314.1659 0.05
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
133.0449 15584.3 179
148.0564 3388.1 39
149.1071 4926 56
174.0717 4747.7 54
189.0822 27306.9 314
200.0869 1959.6 22
201.0818 6391.1 73
202.1031 3836.1 44
203.0979 6473.4 74
214.1024 2385.9 27
215.1099 3929 45
216.0934 6964.5 80
216.1173 3233.4 37
217.101 10390.7 119
227.0976 2735.3 31
228.0929 3286.2 37
230.1086 12096.1 139
242.1088 13322.7 153
243.1165 10639.4 122
244.1128 5691.1 65
244.1251 4747.8 54
254.1081 6047.9 69
255.1164 9687.2 111
256.1244 30981.5 357
257.1323 11717.6 135
258.1399 86659.8 999
268.1241 5873.6 67
270.1401 38434.7 443
272.1557 34324.6 395
282.1401 16923.5 195
300.1506 46515.5 536
314.1659 3259 37
//
