ACCESSION: EA280214
RECORD_TITLE: Rosuvastatin; LC-ESI-ITFT; MS2; 35%; R=30000; [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$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  175.0819 1 C8H14FNS+ 175.0826 -3.6
  189.9759 1 C9HFNOS+ 189.9757 0.9
  217.1005 1 C12H12FN3+ 217.101 -2.24
  243.1161 1 C11H19N2O2S+ 243.1162 -0.39
  246.1396 1 C11H22N2O2S+ 246.1397 -0.33
  256.1241 1 C12H20N2O2S+ 256.124 0.47
  257.132 1 C12H21N2O2S+ 257.1318 0.52
  258.1399 1 C12H22N2O2S+ 258.1397 0.85
  268.1244 1 C16H15FN3+ 268.1245 -0.27
  270.1399 1 C16H17FN3+ 270.1401 -0.82
  271.147 1 C13H23N2O2S+ 271.1475 -1.57
  272.1555 1 C13H24N2O2S+ 272.1553 0.62
  282.1397 1 C14H22N2O2S+ 282.1397 0.28
  296.1558 1 C18H19FN3+ 296.1558 0.2
  300.1506 1 C17H19FN3O+ 300.1507 -0.39
  308.1555 1 C19H19FN3+ 308.1558 -0.75
  314.1659 1 C15H26N2O3S+ 314.1659 0.08
  322.171 1 C11H29FNO6S+ 322.1694 4.93
  334.1017 1 C16H17FN3O2S+ 334.102 -1.02
  350.1333 1 C17H21FN3O2S+ 350.1333 0.05
  367.1685 1 C18H27N2O4S+ 367.1686 -0.42
  368.1768 1 C21H23FN3O2+ 368.1769 -0.36
  376.1486 1 C19H23FN3O2S+ 376.149 -0.88
  378.1283 1 C18H21FN3O3S+ 378.1282 0.14
  385.1793 1 C18H29N2O5S+ 385.1792 0.31
  386.187 1 C21H25FN3O3+ 386.1874 -1.26
  400.1483 1 C21H23FN3O2S+ 400.149 -1.63
  402.1641 1 C21H25FN3O2S+ 402.1646 -1.18
  404.1432 1 C20H23FN3O3S+ 404.1439 -1.73
  404.1977 1 C21H27FN3O4+ 404.198 -0.65
  420.1749 1 C21H27FN3O3S+ 420.1752 -0.66
  422.1542 1 C20H25FN3O4S+ 422.1544 -0.67
  428.1429 1 C22H23FN3O3S+ 428.1439 -2.26
  446.154 1 C22H25FN3O4S+ 446.1544 -1.04
  464.1645 1 C22H27FN3O5S+ 464.165 -1.16
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  175.0819 1345.8 7
  189.9759 1228.5 7
  217.1005 2864 16
  243.1161 1173.5 6
  246.1396 2045.5 11
  256.1241 7683.6 44
  257.132 6784 39
  258.1399 20874 122
  268.1244 2110.1 12
  270.1399 29191.8 170
  271.147 2280.5 13
  272.1555 13949 81
  282.1397 7586.2 44
  296.1558 1461 8
  300.1506 3567.8 20
  308.1555 6155.1 36
  314.1659 6090.5 35
  322.171 2044.9 11
  334.1017 3295.1 19
  350.1333 6960.3 40
  367.1685 9774.8 57
  368.1768 7947.2 46
  376.1486 61103.8 357
  378.1283 5674.2 33
  385.1793 5699.1 33
  386.187 2640.6 15
  400.1483 8815.4 51
  402.1641 41414.4 242
  404.1432 2131.6 12
  404.1977 22921.2 134
  420.1749 20935.4 122
  422.1542 32321.4 189
  428.1429 1477 8
  446.154 170740.3 999
  464.1645 116780.6 683
