ACCESSION: EA280203
RECORD_TITLE: Rosuvastatin; LC-ESI-ITFT; MS2; 30%; 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 30 % (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)}
  217.1 1 C12H12FN3+ 217.101 -4.55
  257.1318 1 C12H21N2O2S+ 257.1318 -0.1
  258.1399 1 C12H22N2O2S+ 258.1397 0.77
  270.14 1 C16H17FN3+ 270.1401 -0.49
  271.1465 1 C13H23N2O2S+ 271.1475 -3.49
  272.1556 1 C16H19FN3+ 272.1558 -0.6
  282.1388 1 C14H22N2O2S+ 282.1397 -2.94
  300.1504 1 C17H19FN3O+ 300.1507 -0.96
  376.1485 1 C19H23FN3O2S+ 376.149 -1.28
  385.1788 1 C18H29N2O5S+ 385.1792 -0.93
  402.1638 1 C21H25FN3O2S+ 402.1646 -2.02
  404.1981 1 C21H27FN3O4+ 404.198 0.34
  422.1542 1 C20H25FN3O4S+ 422.1544 -0.43
  446.1544 1 C22H25FN3O4S+ 446.1544 0
  482.1751 1 C22H29FN3O6S+ 482.1756 -0.87
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  217.1 6917.8 15
  257.1318 7884.5 17
  258.1399 61719.5 137
  270.14 25990.1 58
  271.1465 7804.3 17
  272.1556 28507.7 63
  282.1388 5728.9 12
  300.1504 20145.3 44
  376.1485 13151.6 29
  385.1788 6332.9 14
  402.1638 4330.6 9
  404.1981 13588.8 30
  422.1542 14943.4 33
  446.1544 13823.1 30
  482.1751 447625.7 999
