ACCESSION: MSBNK-Eawag-EA280214
RECORD_TITLE: Rosuvastatin; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2802

CH$NAME: Rosuvastatin
CH$NAME: (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₈FN₃O₆S
CH$EXACT_MASS: 481.16828
CH$SMILES: CC(C)C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C
CH$IUPAC: InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1
CH$LINK: CAS 287714-41-4
CH$LINK: CHEBI 38545
CH$LINK: CHEMSPIDER 393589
CH$LINK: COMPTOX DTXSID8048492
CH$LINK: INCHIKEY BPRHUIZQVSMCRT-VEUZHWNKSA-N
CH$LINK: PUBCHEM CID:446157

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-01ot-0022900000-4fb3f4735a6d0842f6b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  175.0819 C8H14FNS+ 1 175.0826 -3.6
  189.9759 C9HFNOS+ 1 189.9757 0.9
  217.1005 C12H12FN3+ 3 217.101 -2.24
  243.1161 C11H19N2O2S+ 3 243.1162 -0.39
  246.1396 C11H22N2O2S+ 4 246.1397 -0.33
  256.1241 C12H20N2O2S+ 4 256.124 0.47
  257.132 C12H21N2O2S+ 4 257.1318 0.52
  258.1399 C12H22N2O2S+ 4 258.1397 0.85
  268.1244 C16H15FN3+ 4 268.1245 -0.27
  270.1399 C16H17FN3+ 4 270.1401 -0.82
  271.147 C13H23N2O2S+ 3 271.1475 -1.57
  272.1555 C13H24N2O2S+ 4 272.1553 0.62
  282.1397 C14H22N2O2S+ 4 282.1397 0.28
  296.1558 C18H19FN3+ 4 296.1558 0.2
  300.1506 C17H19FN3O+ 6 300.1507 -0.39
  308.1555 C19H19FN3+ 3 308.1558 -0.75
  314.1659 C15H26N2O3S+ 4 314.1659 0.08
  322.171 C11H29FNO6S+ 4 322.1694 4.93
  334.1017 C16H17FN3O2S+ 3 334.102 -1.02
  350.1333 C17H21FN3O2S+ 5 350.1333 0.05
  367.1685 C18H27N2O4S+ 3 367.1686 -0.42
  368.1768 C21H23FN3O2+ 3 368.1769 -0.36
  376.1486 C19H23FN3O2S+ 4 376.149 -0.88
  378.1283 C18H21FN3O3S+ 3 378.1282 0.14
  385.1793 C18H29N2O5S+ 2 385.1792 0.31
  386.187 C21H25FN3O3+ 1 386.1874 -1.26
  400.1483 C21H23FN3O2S+ 1 400.149 -1.63
  402.1641 C21H25FN3O2S+ 2 402.1646 -1.18
  404.1432 C20H23FN3O3S+ 2 404.1439 -1.73
  404.1977 C21H27FN3O4+ 1 404.198 -0.65
  420.1749 C21H27FN3O3S+ 1 420.1752 -0.66
  422.1542 C20H25FN3O4S+ 2 422.1544 -0.67
  428.1429 C22H23FN3O3S+ 2 428.1439 -2.26
  446.154 C22H25FN3O4S+ 1 446.1544 -1.04
  464.1645 C22H27FN3O5S+ 1 464.165 -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
//