ACCESSION: MSBNK-Eawag-EA280264
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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 480.1602
MS$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$SPLASH: splash10-014i-0002900000-db3e8256c6b4e7be82cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  296.1197 C14H20N2O3S- 5 296.12 -1.05
  297.128 C20H15N3- 5 297.1271 2.94
  298.136 C17H17FN3O- 6 298.1361 -0.42
  312.1515 C15H24N2O3S- 4 312.1513 0.51
  314.1674 C18H21FN3O- 5 314.1674 -0.17
  320.1766 C20H22N3O- 4 320.1768 -0.64
  322.1028 C15H17FN3O2S- 3 322.1031 -0.93
  340.1827 C20H23FN3O- 2 340.1831 -0.98
  348.1189 C20H18N3OS- 5 348.1176 3.57
  374.1344 C19H21FN3O2S- 4 374.1344 -0.11
  376.1131 C21H18N3O2S- 2 376.1125 1.43
  398.1536 C21H24N3O3S- 4 398.1544 -1.9
  400.1493 C21H23FN3O2S- 2 400.15 -1.82
  402.1289 C20H21FN3O3S- 2 402.1293 -1.06
  418.16 C21H25FN3O3S- 2 418.1606 -1.47
  462.1504 C22H25FN3O5S- 1 462.1504 -0.07
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  296.1197 35490.1 5
  297.128 13856.6 2
  298.136 36953.2 5
  312.1515 133531.8 21
  314.1674 12655.2 1
  320.1766 33563.8 5
  322.1028 43718 6
  338.1672 131591.8969 20
  340.1827 170866.2 26
  348.1189 9347.4 1
  374.1344 17336.6 2
  376.1131 204399.4 32
  392.1444 460036.3684 72
  398.1536 540815.7 85
  400.1493 19508.2 3
  402.1289 57762.5 9
  418.16 6324289.9 999
  462.1504 40242 6
//