ACCESSION: EA280211
RECORD_TITLE: Rosuvastatin; LC-ESI-ITFT; MS2; 60%; 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 60 % (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)}
  133.0449 1 C9H6F+ 133.0448 0.79
  148.0564 1 C9H7FN+ 148.0557 4.57
  149.1071 1 C9H13N2+ 149.1073 -1.17
  174.0717 1 C11H9FN+ 174.0714 1.93
  189.0822 1 C11H10FN2+ 189.0823 -0.02
  200.0869 1 C10H16O2S+ 200.0866 1.79
  201.0818 1 C9H15NO2S+ 201.0818 0.19
  202.1031 1 C13H13FN+ 202.1027 2.06
  203.0979 1 C12H12FN2+ 203.0979 -0.21
  214.1024 1 C14H13FN+ 214.1027 -1.37
  215.1099 1 C6H18FN3O2S+ 215.1098 0.43
  216.0934 1 C17H12+ 216.0934 0.41
  216.1173 1 C6H19FN3O2S+ 216.1177 -1.58
  217.101 1 C12H12FN3+ 217.101 -0.08
  227.0976 1 C11H17NO2S+ 227.0975 0.44
  228.0929 1 C10H16N2O2S+ 228.0927 0.7
  230.1086 1 C10H18N2O2S+ 230.1084 0.91
  242.1088 1 C14H13FN3+ 242.1088 -0.09
  243.1165 1 C14H14FN3+ 243.1166 -0.48
  244.1128 1 C12H20O3S+ 244.1128 0.3
  244.1251 1 C8H21FN2O3S+ 244.1251 -0.09
  254.1081 1 C12H18N2O2S+ 254.1084 -0.91
  255.1164 1 C9H20FN2O3S+ 255.1173 -3.52
  256.1244 1 C15H15FN3+ 256.1245 -0.28
  257.1323 1 C15H16FN3+ 257.1323 0.21
  258.1399 1 C15H17FN3+ 258.1401 -0.59
  268.1241 1 C13H20N2O2S+ 268.124 0.22
  270.1401 1 C16H17FN3+ 270.1401 -0.05
  272.1557 1 C16H19FN3+ 272.1558 -0.08
  282.1401 1 C14H22N2O2S+ 282.1397 1.66
  300.1506 1 C17H19FN3O+ 300.1507 -0.36
  314.1659 1 C15H26N2O3S+ 314.1659 0.05
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  133.0449 15584.3 179
  148.0564 3388.1 39
  149.1071 4926 56
  174.0717 4747.7 54
  189.0822 27306.9 314
  200.0869 1959.6 22
  201.0818 6391.1 73
  202.1031 3836.1 44
  203.0979 6473.4 74
  214.1024 2385.9 27
  215.1099 3929 45
  216.0934 6964.5 80
  216.1173 3233.4 37
  217.101 10390.7 119
  227.0976 2735.3 31
  228.0929 3286.2 37
  230.1086 12096.1 139
  242.1088 13322.7 153
  243.1165 10639.4 122
  244.1128 5691.1 65
  244.1251 4747.8 54
  254.1081 6047.9 69
  255.1164 9687.2 111
  256.1244 30981.5 357
  257.1323 11717.6 135
  258.1399 86659.8 999
  268.1241 5873.6 67
  270.1401 38434.7 443
  272.1557 34324.6 395
  282.1401 16923.5 195
  300.1506 46515.5 536
  314.1659 3259 37
