ACCESSION: EA280207
RECORD_TITLE: Rosuvastatin; LC-ESI-ITFT; MS2; 90%; R=7500; [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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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 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)}
  79.0544 1 C6H7+ 79.0542 2.07
  107.0605 1 C6H7N2+ 107.0604 0.7
  108.0805 1 C7H10N+ 108.0808 -2.18
  109.0447 1 C7H6F+ 109.0448 -0.59
  119.0605 1 C7H7N2+ 119.0604 0.8
  122.0399 1 C7H5FN+ 122.0401 -1.18
  133.0447 1 C9H6F+ 133.0448 -0.56
  133.0767 1 C8H9N2+ 133.076 4.92
  147.0603 1 C10H8F+ 147.0605 -0.85
  148.0558 1 C9H7FN+ 148.0557 0.99
  149.1069 1 C9H13N2+ 149.1073 -2.65
  155.0601 1 C10H7N2+ 155.0604 -1.9
  160.0548 1 C7H12O2S+ 160.0553 -3.01
  161.0636 1 C10H8FN+ 161.0635 0.69
  173.0522 1 C4H12FNO3S+ 173.0516 3.33
  174.0711 1 C11H9FN+ 174.0714 -1.23
  183.0606 1 C13H8F+ 183.0605 0.85
  184.0685 1 C13H9F+ 184.0683 1.25
  185.0635 1 C12H8FN+ 185.0635 -0.16
  186.0698 1 C4H13FN3O2S+ 186.0707 -4.85
  188.0867 1 C9H16O2S+ 188.0866 0.73
  198.0712 1 C13H9FN+ 198.0714 -0.63
  199.0781 1 C5H14FN3O2S+ 199.0785 -2.15
  201.0826 1 C12H10FN2+ 201.0823 1.68
  202.1031 1 C13H13FN+ 202.1027 2.35
  203.0976 1 C9H17NO2S+ 203.0975 0.78
  211.0779 1 C6H14FN3O2S+ 211.0785 -2.88
  213.0809 1 C10H15NO2S+ 213.0818 -4.32
  214.1007 1 C9H16N3OS+ 214.1009 -0.7
  216.0938 1 C17H12+ 216.0934 1.94
  225.0838 1 C8H16FNO3S+ 225.0829 3.85
  227.0965 1 C11H17NO2S+ 227.0975 -4.06
  228.0937 1 C18H12+ 228.0934 1.61
  230.109 1 C18H14+ 230.109 0.08
  241.1002 1 C11H17N2O2S+ 241.1005 -1.56
  242.1087 1 C14H13FN3+ 242.1088 -0.63
  254.1084 1 C12H18N2O2S+ 254.1084 0.35
  255.1162 1 C9H20FN2O3S+ 255.1173 -4.58
  256.1244 1 C15H15FN3+ 256.1245 -0.09
  258.14 1 C15H17FN3+ 258.1401 -0.36
  268.1248 1 C16H15FN3+ 268.1245 1.48
  270.1397 1 C13H22N2O2S+ 270.1397 0.26
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  79.0544 3486.2 55
  107.0605 5224 82
  108.0805 3496.2 55
  109.0447 3923 62
  119.0605 3891.1 61
  122.0399 17979.1 285
  133.0447 62924.4 999
  133.0767 5267.5 83
  146.0521 11405.81658 181
  147.0603 8215.6 130
  148.0558 11364 180
  149.1069 4739.8 75
  155.0601 10210.1 162
  160.0548 5902.8 93
  161.0636 5758.4 91
  173.0522 3890.8 61
  174.0711 8127.7 129
  183.0606 5572.5 88
  184.0685 5061.9 80
  185.0635 13180.6 209
  186.0698 15312.1 243
  188.0867 10686.1 169
  198.0712 7474.8 118
  199.0781 9963.1 158
  200.0857 16387.30171 260
  201.0826 14785.1 234
  202.1031 4640.8 73
  203.0976 2640.3 41
  211.0779 6456.5 102
  213.0809 8971.7 142
  214.1007 9376.7 148
  216.0938 5078.9 80
  225.0838 5417.4 86
  227.0965 13140.7 208
  228.0937 13905 220
  230.109 9225.1 146
  240.0934 13393.86862 212
  241.1002 10552.4 167
  242.1087 57975.9 920
  254.1084 37661 597
  255.1162 8183 129
  256.1244 37503.1 595
  258.14 4293.1 68
  268.1248 11881.9 188
  270.1397 7118 113
