ACCESSION: MSBNK-Eawag-EA280213
RECORD_TITLE: Rosuvastatin; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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$SPLASH: splash10-0k9x-0790000000-c095092da13e3246fbe1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0543 C6H7+ 2 79.0542 0.67
107.0601 C6H7N2+ 1 107.0604 -2.57
109.0448 C7H6F+ 1 109.0448 -0.41
119.0605 C7H7N2+ 1 119.0604 0.88
122.04 C7H5FN+ 2 122.0401 -0.77
133.0448 C9H6F+ 1 133.0448 0.11
133.0761 C8H9N2+ 1 133.076 0.49
147.0606 C10H8F+ 2 147.0605 1.05
148.0557 C9H7FN+ 4 148.0557 0.24
149.1074 C9H13N2+ 1 149.1073 0.71
155.0603 C10H7N2+ 2 155.0604 -0.42
160.0556 C7H12O2S+ 3 160.0553 2.11
161.0634 C10H8FN+ 5 161.0635 -0.49
173.051 C4H12FNO3S+ 3 173.0516 -4.01
174.0711 C11H9FN+ 3 174.0714 -1.29
183.0603 C13H8F+ 3 183.0605 -0.9
184.068 C13H9F+ 2 184.0683 -1.25
185.0634 C12H8FN+ 5 185.0635 -0.48
186.0593 C11H7FN2+ 2 186.0588 2.59
186.0712 C4H13FN3O2S+ 5 186.0707 2.67
187.079 C12H10FN+ 5 187.0792 -0.69
188.087 C9H16O2S+ 5 188.0866 2.38
198.0714 C13H9FN+ 5 198.0714 0.23
199.0793 C5H14FN3O2S+ 5 199.0785 3.88
200.087 C10H16O2S+ 5 200.0866 2.34
201.0821 C12H10FN2+ 3 201.0823 -0.96
213.0824 C10H15NO2S+ 3 213.0818 3.05
214.1024 C14H13FN+ 5 214.1027 -1.33
215.0969 C13H12FN2+ 2 215.0979 -4.57
216.0932 C12H11FN3+ 4 216.0932 0.22
225.0819 C8H16FNO3S+ 3 225.0829 -4.77
227.0976 C11H17NO2S+ 3 227.0975 0.83
230.1085 C10H18N2O2S+ 4 230.1084 0.69
240.0931 C14H11FN3+ 4 240.0932 -0.3
242.1087 C14H13FN3+ 4 242.1088 -0.46
254.1086 C12H18N2O2S+ 4 254.1084 1.14
255.1161 C9H20FN2O3S+ 4 255.1173 -4.66
256.1244 C15H15FN3+ 4 256.1245 -0.28
266.109 C21H14+ 5 266.109 0.03
268.1244 C16H15FN3+ 4 268.1245 -0.34
270.14 C16H17FN3+ 4 270.1401 -0.23
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
79.0543 2405.1 95
107.0601 1450.3 57
109.0448 1819.4 72
119.0605 2476.9 98
122.04 4473.3 177
133.0448 25163.4 999
133.0761 1708.5 67
147.0606 2751.7 109
148.0557 1801.8 71
149.1074 2714.2 107
155.0603 1972.7 78
160.0556 1642.9 65
161.0634 3517.9 139
173.051 2549.1 101
174.0711 3856.1 153
183.0603 3381.7 134
184.068 1925.5 76
185.0634 6098.6 242
186.0593 2304.9 91
186.0712 4968.3 197
187.079 4218.3 167
188.087 4630.2 183
198.0714 2414.6 95
199.0793 3657.2 145
200.087 5383.5 213
201.0821 5106.9 202
213.0824 4836.3 192
214.1024 2463.4 97
215.0969 1579.6 62
216.0932 3063.6 121
225.0819 2050.6 81
227.0976 4009.4 159
230.1085 3779.8 150
240.0931 7874.9 312
242.1087 24212.4 961
254.1086 16568.9 657
255.1161 2969.6 117
256.1244 16317.9 647
266.109 1716.6 68
268.1244 2532.9 100
270.14 3850.6 152
//
