ACCESSION: EA280201
RECORD_TITLE: Rosuvastatin; LC-ESI-ITFT; MS2; 35%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (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)}
  217.1003 1 C12H12FN3+ 217.101 -2.98
  242.1088 1 C14H13FN3+ 242.1088 -0.01
  243.1167 1 C14H14FN3+ 243.1166 0.14
  246.1396 1 C11H22N2O2S+ 246.1397 -0.33
  254.1093 1 C12H18N2O2S+ 254.1084 3.9
  255.1184 1 C9H20FN2O3S+ 255.1173 4.44
  256.1241 1 C12H20N2O2S+ 256.124 0.43
  257.132 1 C12H21N2O2S+ 257.1318 0.8
  258.14 1 C15H17FN3+ 258.1401 -0.24
  268.1245 1 C16H15FN3+ 268.1245 0.29
  270.14 1 C16H17FN3+ 270.1401 -0.42
  271.1481 1 C13H23N2O2S+ 271.1475 2.23
  272.1555 1 C16H19FN3+ 272.1558 -0.78
  282.1397 1 C14H22N2O2S+ 282.1397 0.11
  296.1564 1 C18H19FN3+ 296.1558 2.22
  298.1362 1 C17H17FN3O+ 298.135 3.9
  298.1723 1 C12H27FN2O3S+ 298.1721 0.79
  300.151 1 C22H20O+ 300.1509 0.54
  308.1558 1 C19H19FN3+ 308.1558 -0.01
  314.1671 1 C18H21FN3O+ 314.1663 2.46
  322.1692 1 C11H29FNO6S+ 322.1694 -0.76
  334.102 1 C16H17FN3O2S+ 334.102 0.05
  350.1332 1 C17H21FN3O2S+ 350.1333 -0.18
  367.1683 1 C18H27N2O4S+ 367.1686 -0.69
  368.1767 1 C21H23FN3O2+ 368.1769 -0.44
  376.1489 1 C19H23FN3O2S+ 376.149 -0.14
  378.1277 1 C18H21FN3O3S+ 378.1282 -1.24
  386.1875 1 C21H25FN3O3+ 386.1874 0.11
  400.1488 1 C21H23FN3O2S+ 400.149 -0.33
  402.1638 1 C21H25FN3O2S+ 402.1646 -1.95
  404.1426 1 C20H23FN3O3S+ 404.1439 -3.04
  404.1978 1 C21H27FN3O4+ 404.198 -0.55
  420.175 1 C21H27FN3O3S+ 420.1752 -0.3
  422.1543 1 C20H25FN3O4S+ 422.1544 -0.31
  428.1435 1 C22H23FN3O3S+ 428.1439 -0.86
  446.1541 1 C22H25FN3O4S+ 446.1544 -0.74
  464.1648 1 C22H27FN3O5S+ 464.165 -0.42
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  217.1003 16797.8 21
  242.1088 3391.3 4
  243.1167 6871.8 8
  246.1396 7016.4 9
  254.1093 3873.8 5
  255.1184 5346.8 6
  256.1241 35276.4 45
  257.132 25079 32
  258.14 109301.6 141
  268.1245 13296.1 17
  270.14 135975.6 176
  271.1481 18107.6 23
  272.1555 66762.1 86
  282.1397 34543.2 44
  296.1564 13517.3 17
  298.1362 2785.6 3
  298.1723 4214.7 5
  300.151 20342.6 26
  308.1558 37698.6 48
  314.1671 24886.5 32
  322.1692 6537.1 8
  334.102 17616.3 22
  350.1332 43413.4 56
  367.1683 46452.3 60
  368.1767 35020 45
  376.1489 298831.1 387
  378.1277 23008.2 29
  386.1875 11810.6 15
  400.1488 31739.8 41
  402.1638 190078.6 246
  404.1426 16819.8 21
  404.1978 107751.8 139
  420.175 113035.6 146
  422.1543 154389.5 200
  428.1435 6942.6 9
  446.1541 770132.4 999
  464.1648 498776.5 647
