ACCESSION: EA280204
RECORD_TITLE: Rosuvastatin; LC-ESI-ITFT; MS2; 45%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2802
CH$NAME: Rosuvastatin
CH$NAME: (E,3R,5R)-7-[4-(4-fluorophenyl)-2-(methyl-methylsulfonylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H28FN3O6S
CH$EXACT_MASS: 481.1683
CH$SMILES: c1(nc(N(S(=O)(=O)C)C)nc(c1\C=C\[C@@H](C[C@H](CC(O)=O)O)O)c1ccc(cc1)F)C(C)C
CH$IUPAC: InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1
CH$LINK: CAS 287714-41-4
CH$LINK: PUBCHEM CID:6439133
CH$LINK: INCHIKEY BPRHUIZQVSMCRT-YXWZHEERSA-N
CH$LINK: CHEMSPIDER 4943566
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  151.1222 1 C9H15N2+ 151.123 -4.93
  189.0821 1 C11H10FN2+ 189.0823 -0.76
  201.0817 1 C9H15NO2S+ 201.0818 -0.4
  203.0978 1 C12H12FN2+ 203.0979 -0.7
  216.0923 1 C9H16N2O2S+ 216.0927 -1.94
  217.1008 1 C12H12FN3+ 217.101 -1.05
  230.1087 1 C13H13FN3+ 230.1088 -0.62
  239.0958 1 C12H14FNO3+ 239.0952 2.54
  244.1257 1 C8H21FN2O3S+ 244.1251 2.44
  246.1392 1 C11H22N2O2S+ 246.1397 -1.99
  254.1075 1 C12H18N2O2S+ 254.1084 -3.5
  256.1239 1 C12H20N2O2S+ 256.124 -0.35
  257.1325 1 C15H16FN3+ 257.1323 0.75
  258.14 1 C15H17FN3+ 258.1401 -0.4
  268.125 1 C16H15FN3+ 268.1245 1.93
  270.1398 1 C13H22N2O2S+ 270.1397 0.52
  271.1481 1 C13H23N2O2S+ 271.1475 2.49
  272.1556 1 C16H19FN3+ 272.1558 -0.38
  282.1396 1 C14H22N2O2S+ 282.1397 -0.04
  298.1332 1 C14H19FN2O4+ 298.1323 2.83
  298.1723 1 C12H27FN2O3S+ 298.1721 0.79
  300.1504 1 C17H19FN3O+ 300.1507 -0.72
  314.1663 1 C18H21FN3O+ 314.1663 -0.15
  344.1771 1 C13H29FN2O5S+ 344.1776 -1.52
  378.1292 1 C18H21FN3O3S+ 378.1282 2.65
  402.1813 1 C21H25FN3O4+ 402.1824 -2.69
  404.1978 1 C21H27FN3O4+ 404.198 -0.52
  422.1544 1 C20H25FN3O4S+ 422.1544 -0.17
  482.1759 1 C22H29FN3O6S+ 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
