ACCESSION: EA280209
RECORD_TITLE: Rosuvastatin; LC-ESI-ITFT; MS2; 30%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2802
CH$NAME: Rosuvastatin
CH$NAME: (E,3R,5R)-7-[4-(4-fluorophenyl)-2-(methyl-methylsulfonylamino)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H28FN3O6S
CH$EXACT_MASS: 481.1683
CH$SMILES: c1(nc(N(S(=O)(=O)C)C)nc(c1\C=C\[C@@H](C[C@H](CC(O)=O)O)O)c1ccc(cc1)F)C(C)C
CH$IUPAC: InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17+/m0/s1
CH$LINK: CAS 287714-41-4
CH$LINK: PUBCHEM CID:6439133
CH$LINK: INCHIKEY BPRHUIZQVSMCRT-YXWZHEERSA-N
CH$LINK: CHEMSPIDER 4943566
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  217.1015 1 C12H12FN3+ 217.101 2.36
  257.1329 1 C15H16FN3+ 257.1323 2.34
  258.1398 1 C12H22N2O2S+ 258.1397 0.7
  270.14 1 C16H17FN3+ 270.1401 -0.53
  272.1556 1 C16H19FN3+ 272.1558 -0.74
  282.14 1 C14H22N2O2S+ 282.1397 1.13
  300.15 1 C17H19FN3O+ 300.1507 -2.26
  314.1654 1 C15H26N2O3S+ 314.1659 -1.51
  376.1486 1 C19H23FN3O2S+ 376.149 -0.83
  404.1982 1 C21H27FN3O4+ 404.198 0.59
  422.1549 1 C20H25FN3O4S+ 422.1544 1.23
  446.1533 1 C22H25FN3O4S+ 446.1544 -2.54
  464.1634 1 C22H27FN3O5S+ 464.165 -3.35
  482.1752 1 C22H29FN3O6S+ 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
