ACCESSION: EA280210
RECORD_TITLE: Rosuvastatin; LC-ESI-ITFT; MS2; 45%; R=15000; [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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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)}
  189.0821 1 C11H10FN2+ 189.0823 -0.86
  201.0823 1 C12H10FN2+ 201.0823 0.08
  203.0981 1 C12H12FN2+ 203.0979 0.77
  217.1008 1 C12H12FN3+ 217.101 -0.95
  230.1086 1 C13H13FN3+ 230.1088 -0.88
  244.1136 1 C12H20O3S+ 244.1128 3.41
  244.1249 1 C8H21FN2O3S+ 244.1251 -0.96
  256.1242 1 C15H15FN3+ 256.1245 -0.87
  257.1322 1 C15H16FN3+ 257.1323 -0.3
  258.1399 1 C15H17FN3+ 258.1401 -0.63
  268.1232 1 C13H20N2O2S+ 268.124 -3.06
  270.14 1 C16H17FN3+ 270.1401 -0.49
  271.1482 1 C13H23N2O2S+ 271.1475 2.64
  272.1556 1 C16H19FN3+ 272.1558 -0.49
  282.1401 1 C14H22N2O2S+ 282.1397 1.45
  296.1559 1 C18H19FN3+ 296.1558 0.53
  298.1315 1 C14H19FN2O4+ 298.1323 -2.81
  300.1506 1 C17H19FN3O+ 300.1507 -0.36
  314.1661 1 C15H26N2O3S+ 314.1659 0.72
  344.1767 1 C13H29FN2O5S+ 344.1776 -2.54
  378.1277 1 C18H21FN3O3S+ 378.1282 -1.47
  402.1823 1 C21H25FN3O4+ 402.1824 -0.25
  404.198 1 C21H27FN3O4+ 404.198 0.02
  422.1543 1 C20H25FN3O4S+ 422.1544 -0.34
  482.1756 1 C22H29FN3O6S+ 482.1756 0.16
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  189.0821 13788.5 76
  201.0823 4157.6 23
  203.0981 5586.8 31
  217.1008 14815.9 82
  230.1086 6448.5 35
  244.1136 2733.6 15
  244.1249 4912.9 27
  256.1242 18543.9 103
  257.1322 9368.4 52
  258.1399 179641.2 999
  268.1232 3029 16
  270.14 57778.1 321
  271.1482 3698.8 20
  272.1556 61407.7 341
  282.1401 16467.1 91
  296.1559 2476.7 13
  298.1315 2007.6 11
  300.1506 96720.3 537
  314.1661 13302.7 73
  344.1767 3229.3 17
  378.1277 8663.6 48
  402.1823 2532.6 14
  404.198 15182.9 84
  422.1543 3735.6 20
  482.1756 8101.1 45
