ACCESSION: EA280213
RECORD_TITLE: Rosuvastatin; LC-ESI-ITFT; MS2; 90%; R=30000; [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 90 % (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 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)}
  79.0543 1 C6H7+ 79.0542 0.67
  107.0601 1 C6H7N2+ 107.0604 -2.57
  109.0448 1 C7H6F+ 109.0448 -0.41
  119.0605 1 C7H7N2+ 119.0604 0.88
  122.04 1 C7H5FN+ 122.0401 -0.77
  133.0448 1 C9H6F+ 133.0448 0.11
  133.0761 1 C8H9N2+ 133.076 0.49
  147.0606 1 C10H8F+ 147.0605 1.05
  148.0557 1 C9H7FN+ 148.0557 0.24
  149.1074 1 C9H13N2+ 149.1073 0.71
  155.0603 1 C10H7N2+ 155.0604 -0.42
  160.0556 1 C7H12O2S+ 160.0553 2.11
  161.0634 1 C10H8FN+ 161.0635 -0.49
  173.051 1 C4H12FNO3S+ 173.0516 -4.01
  174.0711 1 C11H9FN+ 174.0714 -1.29
  183.0603 1 C13H8F+ 183.0605 -0.9
  184.068 1 C13H9F+ 184.0683 -1.25
  185.0634 1 C12H8FN+ 185.0635 -0.48
  186.0593 1 C11H7FN2+ 186.0588 2.59
  186.0712 1 C4H13FN3O2S+ 186.0707 2.67
  187.079 1 C12H10FN+ 187.0792 -0.69
  188.087 1 C9H16O2S+ 188.0866 2.38
  198.0714 1 C13H9FN+ 198.0714 0.23
  199.0793 1 C5H14FN3O2S+ 199.0785 3.88
  200.087 1 C10H16O2S+ 200.0866 2.34
  201.0821 1 C12H10FN2+ 201.0823 -0.96
  213.0824 1 C10H15NO2S+ 213.0818 3.05
  214.1024 1 C14H13FN+ 214.1027 -1.33
  215.0969 1 C13H12FN2+ 215.0979 -4.57
  216.0932 1 C12H11FN3+ 216.0932 0.22
  225.0819 1 C8H16FNO3S+ 225.0829 -4.77
  227.0976 1 C11H17NO2S+ 227.0975 0.83
  230.1085 1 C10H18N2O2S+ 230.1084 0.69
  240.0931 1 C14H11FN3+ 240.0932 -0.3
  242.1087 1 C14H13FN3+ 242.1088 -0.46
  254.1086 1 C12H18N2O2S+ 254.1084 1.14
  255.1161 1 C9H20FN2O3S+ 255.1173 -4.66
  256.1244 1 C15H15FN3+ 256.1245 -0.28
  266.109 1 C21H14+ 266.109 0.03
  268.1244 1 C16H15FN3+ 268.1245 -0.34
  270.14 1 C16H17FN3+ 270.1401 -0.23
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  79.0543 2405.1 95
  107.0601 1450.3 57
  109.0448 1819.4 72
  119.0605 2476.9 98
  122.04 4473.3 177
  133.0448 25163.4 999
  133.0761 1708.5 67
  147.0606 2751.7 109
  148.0557 1801.8 71
  149.1074 2714.2 107
  155.0603 1972.7 78
  160.0556 1642.9 65
  161.0634 3517.9 139
  173.051 2549.1 101
  174.0711 3856.1 153
  183.0603 3381.7 134
  184.068 1925.5 76
  185.0634 6098.6 242
  186.0593 2304.9 91
  186.0712 4968.3 197
  187.079 4218.3 167
  188.087 4630.2 183
  198.0714 2414.6 95
  199.0793 3657.2 145
  200.087 5383.5 213
  201.0821 5106.9 202
  213.0824 4836.3 192
  214.1024 2463.4 97
  215.0969 1579.6 62
  216.0932 3063.6 121
  225.0819 2050.6 81
  227.0976 4009.4 159
  230.1085 3779.8 150
  240.0931 7874.9 312
  242.1087 24212.4 961
  254.1086 16568.9 657
  255.1161 2969.6 117
  256.1244 16317.9 647
  266.109 1716.6 68
  268.1244 2532.9 100
  270.14 3850.6 152
