ACCESSION: EA280212
RECORD_TITLE: Rosuvastatin; LC-ESI-ITFT; MS2; 75%; 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 75 % (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)}
  108.0809 1 C7H10N+ 108.0808 1.15
  109.0761 1 C6H9N2+ 109.076 0.42
  122.04 1 C7H5FN+ 122.0401 -0.52
  133.0447 1 C9H6F+ 133.0448 -0.64
  148.0556 1 C9H7FN+ 148.0557 -0.43
  149.1072 1 C9H13N2+ 149.1073 -0.84
  160.0554 1 C7H12O2S+ 160.0553 1.05
  174.0711 1 C11H9FN+ 174.0714 -1.63
  186.058 1 C11H7FN2+ 186.0588 -4.18
  186.0713 1 C4H13FN3O2S+ 186.0707 3.21
  187.079 1 C12H10FN+ 187.0792 -1.01
  189.0824 1 C11H10FN2+ 189.0823 0.88
  189.9753 1 C9HFNOS+ 189.9757 -2.42
  198.0709 1 C10H14O2S+ 198.0709 -0.06
  200.0867 1 C10H16O2S+ 200.0866 0.79
  201.0826 1 C12H10FN2+ 201.0823 1.88
  203.0977 1 C12H12FN2+ 203.0979 -0.8
  214.1024 1 C14H13FN+ 214.1027 -1.28
  216.0934 1 C17H12+ 216.0934 0.13
  217.1009 1 C12H12FN3+ 217.101 -0.35
  226.0895 1 C11H16NO2S+ 226.0896 -0.65
  227.0977 1 C11H17NO2S+ 227.0975 0.92
  228.0927 1 C10H16N2O2S+ 228.0927 0
  229.1131 1 C11H19NO2S+ 229.1131 0.08
  230.109 1 C18H14+ 230.109 0.17
  238.0893 1 C12H16NO2S+ 238.0896 -1.5
  239.0957 1 C12H14FNO3+ 239.0952 2.08
  241.1004 1 C11H17N2O2S+ 241.1005 -0.35
  242.1086 1 C14H13FN3+ 242.1088 -0.88
  243.1162 1 C11H19N2O2S+ 243.1162 0.23
  244.1116 1 C18H14N+ 244.1121 -1.79
  244.1251 1 C8H21FN2O3S+ 244.1251 -0.09
  254.1087 1 C12H18N2O2S+ 254.1084 1.22
  255.1165 1 C9H20FN2O3S+ 255.1173 -3.13
  256.1243 1 C15H15FN3+ 256.1245 -0.71
  257.132 1 C12H21N2O2S+ 257.1318 0.52
  258.1399 1 C12H22N2O2S+ 258.1397 0.85
  268.1248 1 C16H15FN3+ 268.1245 1.41
  270.1398 1 C13H22N2O2S+ 270.1397 0.7
  272.1557 1 C16H19FN3+ 272.1558 -0.08
  282.1394 1 C14H22N2O2S+ 282.1397 -1.03
  300.1494 1 C17H19FN3O+ 300.1507 -4.15
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  108.0809 2234.7 72
  109.0761 1973 64
  122.04 4967.9 162
  133.0447 24466 798
  148.0556 2703.3 88
  149.1072 4337.9 141
  160.0554 3088.9 100
  174.0711 3999.1 130
  186.058 1800.8 58
  186.0713 2353.7 76
  187.079 2107 68
  189.0824 8368.6 273
  189.9753 1701.9 55
  198.0709 2292.2 74
  200.0867 4712.2 153
  201.0826 4911 160
  203.0977 6058.8 197
  214.1024 9050 295
  216.0934 4025.8 131
  217.1009 4778.2 156
  226.0895 3111.3 101
  227.0977 5645.1 184
  228.0927 7939.9 259
  229.1131 2858.8 93
  230.109 8563.3 279
  238.0893 2202.7 71
  239.0957 2826 92
  241.1004 4389.5 143
  242.1086 26710.8 872
  243.1162 5688 185
  244.1116 2319 75
  244.1251 2208.7 72
  254.1087 14745.2 481
  255.1165 11619.4 379
  256.1243 30594.9 999
  257.132 3751.1 122
  258.1399 18568.8 606
  268.1248 8184.3 267
  270.1398 14348.4 468
  272.1557 10226.3 333
  282.1394 3292.6 107
  300.1494 4542.3 148
