ACCESSION: MSBNK-Eawag-EA280204
RECORD_TITLE: Rosuvastatin; LC-ESI-ITFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-0pi0-0092000000-39f987d0ed67d35bb22f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
151.1222 C9H15N2+ 1 151.123 -4.93
189.0821 C11H10FN2+ 3 189.0823 -0.76
201.0817 C9H15NO2S+ 2 201.0818 -0.4
203.0978 C12H12FN2+ 3 203.0979 -0.7
216.0923 C9H16N2O2S+ 3 216.0927 -1.94
217.1008 C12H12FN3+ 4 217.101 -1.05
230.1087 C13H13FN3+ 4 230.1088 -0.62
239.0958 C12H14FNO3+ 2 239.0952 2.54
244.1257 C8H21FN2O3S+ 3 244.1251 2.44
246.1392 C11H22N2O2S+ 3 246.1397 -1.99
254.1075 C12H18N2O2S+ 2 254.1084 -3.5
256.1239 C12H20N2O2S+ 4 256.124 -0.35
257.1325 C15H16FN3+ 5 257.1323 0.75
258.14 C15H17FN3+ 4 258.1401 -0.4
268.125 C16H15FN3+ 5 268.1245 1.93
270.1398 C13H22N2O2S+ 4 270.1397 0.52
271.1481 C13H23N2O2S+ 5 271.1475 2.49
272.1556 C16H19FN3+ 4 272.1558 -0.38
282.1396 C14H22N2O2S+ 4 282.1397 -0.04
298.1332 C14H19FN2O4+ 4 298.1323 2.83
298.1723 C12H27FN2O3S+ 4 298.1721 0.79
300.1504 C17H19FN3O+ 5 300.1507 -0.72
314.1663 C18H21FN3O+ 5 314.1663 -0.15
344.1771 C13H29FN2O5S+ 5 344.1776 -1.52
378.1292 C18H21FN3O3S+ 2 378.1282 2.65
402.1813 C21H25FN3O4+ 1 402.1824 -2.69
404.1978 C21H27FN3O4+ 1 404.198 -0.52
422.1544 C20H25FN3O4S+ 2 422.1544 -0.17
482.1759 C22H29FN3O6S+ 1 482.1756 0.7
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
151.1222 3953.3 10
189.0821 32723.4 90
201.0817 7503.8 20
203.0978 14845.2 41
216.0923 4282.1 11
217.1008 26698.4 74
230.1087 17147.2 47
239.0958 3640.3 10
244.1257 6096.5 16
246.1392 6709.8 18
254.1075 7252.2 20
256.1239 35007.1 97
257.1325 20526.9 56
258.14 360199.2 999
268.125 7362.9 20
270.1398 109478.9 303
271.1481 6466.4 17
272.1556 124643.2 345
282.1396 39899.7 110
298.1332 3225.7 8
298.1723 3110 8
300.1504 185196.2 513
314.1663 20287.3 56
344.1771 8590.1 23
378.1292 17501.5 48
402.1813 5608.4 15
404.1978 31808.9 88
422.1544 12796.7 35
482.1759 18385.9 50
//
