ACCESSION: MSBNK-Eawag-EA280212
RECORD_TITLE: Rosuvastatin; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0a59-0290000000-9b85da6a075ae4cc094d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
108.0809 C7H10N+ 1 108.0808 1.15
109.0761 C6H9N2+ 1 109.076 0.42
122.04 C7H5FN+ 2 122.0401 -0.52
133.0447 C9H6F+ 2 133.0448 -0.64
148.0556 C9H7FN+ 3 148.0557 -0.43
149.1072 C9H13N2+ 1 149.1073 -0.84
160.0554 C7H12O2S+ 3 160.0553 1.05
174.0711 C11H9FN+ 3 174.0714 -1.63
186.058 C11H7FN2+ 2 186.0588 -4.18
186.0713 C4H13FN3O2S+ 5 186.0707 3.21
187.079 C12H10FN+ 5 187.0792 -1.01
189.0824 C11H10FN2+ 3 189.0823 0.88
189.9753 C9HFNOS+ 2 189.9757 -2.42
198.0709 C10H14O2S+ 3 198.0709 -0.06
200.0867 C10H16O2S+ 4 200.0866 0.79
201.0826 C12H10FN2+ 3 201.0823 1.88
203.0977 C12H12FN2+ 3 203.0979 -0.8
214.1024 C14H13FN+ 5 214.1027 -1.28
216.0934 C17H12+ 4 216.0934 0.13
217.1009 C12H12FN3+ 4 217.101 -0.35
226.0895 C11H16NO2S+ 2 226.0896 -0.65
227.0977 C11H17NO2S+ 3 227.0975 0.92
228.0927 C10H16N2O2S+ 3 228.0927 0
229.1131 C11H19NO2S+ 3 229.1131 0.08
230.109 C18H14+ 5 230.109 0.17
238.0893 C12H16NO2S+ 2 238.0896 -1.5
239.0957 C12H14FNO3+ 3 239.0952 2.08
241.1004 C11H17N2O2S+ 3 241.1005 -0.35
242.1086 C14H13FN3+ 4 242.1088 -0.88
243.1162 C11H19N2O2S+ 4 243.1162 0.23
244.1116 C18H14N+ 5 244.1121 -1.79
244.1251 C8H21FN2O3S+ 5 244.1251 -0.09
254.1087 C12H18N2O2S+ 4 254.1084 1.22
255.1165 C9H20FN2O3S+ 4 255.1173 -3.13
256.1243 C15H15FN3+ 4 256.1245 -0.71
257.132 C12H21N2O2S+ 4 257.1318 0.52
258.1399 C12H22N2O2S+ 4 258.1397 0.85
268.1248 C16H15FN3+ 5 268.1245 1.41
270.1398 C13H22N2O2S+ 4 270.1397 0.7
272.1557 C16H19FN3+ 4 272.1558 -0.08
282.1394 C14H22N2O2S+ 4 282.1397 -1.03
300.1494 C17H19FN3O+ 5 300.1507 -4.15
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
108.0809 2234.7 72
109.0761 1973 64
122.04 4967.9 162
133.0447 24466 798
148.0556 2703.3 88
149.1072 4337.9 141
160.0554 3088.9 100
174.0711 3999.1 130
186.058 1800.8 58
186.0713 2353.7 76
187.079 2107 68
189.0824 8368.6 273
189.9753 1701.9 55
198.0709 2292.2 74
200.0867 4712.2 153
201.0826 4911 160
203.0977 6058.8 197
214.1024 9050 295
216.0934 4025.8 131
217.1009 4778.2 156
226.0895 3111.3 101
227.0977 5645.1 184
228.0927 7939.9 259
229.1131 2858.8 93
230.109 8563.3 279
238.0893 2202.7 71
239.0957 2826 92
241.1004 4389.5 143
242.1086 26710.8 872
243.1162 5688 185
244.1116 2319 75
244.1251 2208.7 72
254.1087 14745.2 481
255.1165 11619.4 379
256.1243 30594.9 999
257.132 3751.1 122
258.1399 18568.8 606
268.1248 8184.3 267
270.1398 14348.4 468
272.1557 10226.3 333
282.1394 3292.6 107
300.1494 4542.3 148
//
