ACCESSION: MSBNK-Eawag-EA280253
RECORD_TITLE: Rosuvastatin; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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$FOCUSED_ION: BASE_PEAK 480.1602
MS$FOCUSED_ION: PRECURSOR_M/Z 480.161
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$SPLASH: splash10-0007-6059000000-e0e4662f60db01d0f925
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9624 O2S- 1 63.9624 -0.14
  76.9702 CHO2S- 1 76.9703 -0.31
  78.9859 CH3O2S- 1 78.9859 0.08
  85.0293 C4H5O2- 1 85.0295 -1.8
  87.0089 C3H3O3- 1 87.0088 1.52
  244.1257 C19H16- 4 244.1257 -0.36
  296.1222 C11H21FN2O4S- 3 296.1212 3.6
  298.1357 C14H22N2O3S- 5 298.1357 0.19
  320.1771 C20H22N3O- 3 320.1768 0.86
  322.1029 C15H17FN3O2S- 5 322.1031 -0.56
  340.183 C20H23FN3O- 2 340.1831 -0.04
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  63.9624 61632.5 233
  76.9702 30389.6 115
  78.9859 109653.2 415
  85.0293 34881.2 132
  87.0089 46452 176
  244.1257 51021.8 193
  296.1222 16911.3 64
  298.1357 196982.9 746
  314.1684 55668.5176 211
  320.1771 25808.4 97
  322.1029 18186.1 68
  338.168 52405.40336 198
  340.183 263530.3 999
  418.1583 34811.24408 131
//