ACCESSION: MSBNK-Eawag-EA280209
RECORD_TITLE: Rosuvastatin; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-001i-0020900000-9038c5e29239b00a3611
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  217.1015 C12H12FN3+ 5 217.101 2.36
  257.1329 C15H16FN3+ 5 257.1323 2.34
  258.1398 C12H22N2O2S+ 4 258.1397 0.7
  270.14 C16H17FN3+ 4 270.1401 -0.53
  272.1556 C16H19FN3+ 4 272.1558 -0.74
  282.14 C14H22N2O2S+ 4 282.1397 1.13
  300.15 C17H19FN3O+ 5 300.1507 -2.26
  314.1654 C15H26N2O3S+ 3 314.1659 -1.51
  376.1486 C19H23FN3O2S+ 4 376.149 -0.83
  404.1982 C21H27FN3O4+ 1 404.198 0.59
  422.1549 C20H25FN3O4S+ 2 422.1544 1.23
  446.1533 C22H25FN3O4S+ 1 446.1544 -2.54
  464.1634 C22H27FN3O5S+ 1 464.165 -3.35
  482.1752 C22H29FN3O6S+ 1 482.1756 -0.79
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  217.1015 2561.7 11
  257.1329 1965.3 8
  258.1398 35015.4 158
  270.14 12225.6 55
  272.1556 14510.2 65
  282.14 2679.5 12
  300.15 7264.5 32
  314.1654 2435.3 11
  376.1486 8710 39
  404.1982 8170.7 36
  422.1549 7782 35
  446.1533 6847.9 30
  464.1634 5251.5 23
  482.1752 221019.4 999
//