ACCESSION: MSBNK-Eawag-EA280206
RECORD_TITLE: Rosuvastatin; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$SPLASH: splash10-0a59-0390000000-0644c78aa8c6f992fe88
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
108.0812 C7H10N+ 1 108.0808 3.65
109.076 C6H9N2+ 1 109.076 -0.13
122.0402 C7H5FN+ 2 122.0401 1.28
133.0447 C9H6F+ 2 133.0448 -0.41
147.0607 C10H8F+ 2 147.0605 1.94
148.056 C9H7FN+ 3 148.0557 1.73
149.1074 C9H13N2+ 1 149.1073 0.3
155.0596 C10H7N2+ 1 155.0604 -4.87
160.0556 C7H12O2S+ 3 160.0553 1.86
173.0515 C4H12FNO3S+ 2 173.0516 -0.83
174.0718 C11H9FN+ 3 174.0714 2.79
175.0561 C11H8FO+ 1 175.0554 4.06
175.0818 C8H14FNS+ 1 175.0826 -4.23
183.0607 C13H8F+ 3 183.0605 1.28
186.0711 C4H13FN3O2S+ 3 186.0707 2.19
189.0824 C11H10FN2+ 3 189.0823 1.04
198.0709 C10H14O2S+ 3 198.0709 -0.11
199.0776 C5H14FN3O2S+ 2 199.0785 -4.51
202.1027 C13H13FN+ 5 202.1027 0.33
211.0783 C6H14FN3O2S+ 4 211.0785 -1.27
214.1009 C9H16N3OS+ 2 214.1009 0
215.0987 C13H12FN2+ 2 215.0979 3.57
216.093 C12H11FN3+ 4 216.0932 -0.61
217.1019 C12H12FN3+ 4 217.101 4.21
225.0823 C8H16FNO3S+ 3 225.0829 -2.64
226.0895 C11H16NO2S+ 2 226.0896 -0.73
227.0974 C11H17NO2S+ 2 227.0975 -0.05
228.0933 C18H12+ 4 228.0934 -0.36
230.1084 C10H18N2O2S+ 4 230.1084 0.04
238.0898 C12H16NO2S+ 3 238.0896 0.69
240.093 C14H11FN3+ 4 240.0932 -0.51
242.1088 C14H13FN3+ 4 242.1088 0.12
243.1163 C11H19N2O2S+ 4 243.1162 0.31
244.1254 C8H21FN2O3S+ 4 244.1251 0.93
254.109 C12H18N2O2S+ 5 254.1084 2.52
255.1166 C9H20FN2O3S+ 4 255.1173 -2.62
256.1243 C15H15FN3+ 4 256.1245 -0.52
257.1311 C12H21N2O2S+ 2 257.1318 -2.94
266.1091 C21H14+ 5 266.109 0.37
268.1243 C16H15FN3+ 4 268.1245 -0.49
272.1557 C16H19FN3+ 4 272.1558 -0.19
282.1385 C14H22N2O2S+ 3 282.1397 -4.11
298.1358 C17H17FN3O+ 6 298.135 2.73
300.152 C22H20O+ 5 300.1509 3.81
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
108.0812 3037.1 43
109.076 5119.9 72
122.0402 11315.6 160
133.0447 57392 816
147.0607 8069.4 114
148.056 8642.1 122
149.1074 14811 210
155.0596 3230.5 45
160.0556 5015.8 71
173.0515 2844 40
174.0718 11209.8 159
175.0561 3821.5 54
175.0818 3518.6 50
183.0607 2983.2 42
186.0711 8951.7 127
189.0824 15913.3 226
198.0709 2947.6 41
199.0776 5345.9 76
202.1027 11527.2 163
211.0783 4534.8 64
214.1009 15051.2 214
215.0987 4705.6 66
216.093 11840.9 168
217.1019 5250.7 74
225.0823 3421.8 48
226.0895 8552.1 121
227.0974 10792.6 153
228.0933 16922 240
230.1084 19051.7 271
238.0898 2916.6 41
240.093 9589.6 136
241.1015 10961.80721 155
242.1088 66425.5 944
243.1163 14197.3 201
244.1254 6941.5 98
254.109 35330.3 502
255.1166 20169.2 286
256.1243 70228.7 999
257.1311 13511.6 192
258.1404 44128.92775 627
266.1091 5604.7 79
268.1243 18253.6 259
270.1405 32373.82111 460
272.1557 17852.2 253
282.1385 4985.9 70
298.1358 4626.1 65
300.152 13356.2 189
//
