ACCESSION: MSBNK-Eawag-EA280251
RECORD_TITLE: Rosuvastatin; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-014i-0003900000-9eddd6c3b755fe9f3427
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  296.1194 C14H20N2O3S- 4 296.12 -1.93
  297.1263 C20H15N3- 3 297.1271 -2.95
  298.1361 C17H17FN3O- 6 298.1361 0.02
  312.1513 C15H24N2O3S- 4 312.1513 0.06
  314.1677 C18H21FN3O- 5 314.1674 0.88
  320.177 C20H22N3O- 3 320.1768 0.48
  322.1026 C15H17FN3O2S- 4 322.1031 -1.43
  338.1669 C17H26N2O3S- 3 338.167 -0.18
  340.1823 C20H23FN3O- 1 340.1831 -2.19
  348.1168 C20H18N3OS- 4 348.1176 -2.23
  374.1339 C19H21FN3O2S- 3 374.1344 -1.39
  376.1128 C21H18N3O2S- 3 376.1125 0.82
  377.1189 C21H19N3O2S- 4 377.1203 -3.76
  392.1442 C22H22N3O2S- 3 392.1438 1.04
  398.1537 C21H24N3O3S- 3 398.1544 -1.72
  400.1495 C21H23FN3O2S- 2 400.15 -1.37
  402.1287 C20H21FN3O3S- 2 402.1293 -1.58
  418.16 C21H25FN3O3S- 1 418.1606 -1.37
  462.1508 C22H25FN3O5S- 1 462.1504 0.77
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  296.1194 90499.9 7
  297.1263 31824.9 2
  298.1361 110222.3 9
  312.1513 419704.9 35
  314.1677 43935.2 3
  320.177 117637.8 9
  322.1026 158136.9 13
  323.1563 170679.8422 14
  338.1669 393540.6 33
  340.1823 468503.2 39
  348.1168 32987.7 2
  374.1339 56992.5 4
  376.1128 535367.3 45
  377.1189 35384.3 3
  392.1442 1122222.9 95
  398.1537 1159911.8 98
  400.1495 57169.2 4
  402.1287 159117.3 13
  418.16 11760379 999
  462.1508 138370.1 11
//