ACCESSION: EA280205
RECORD_TITLE: Rosuvastatin; LC-ESI-ITFT; MS2; 60%; 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 60 % (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)}
  109.076 1 C6H9N2+ 109.076 0.23
  122.0401 1 C7H5FN+ 122.0401 0.79
  133.0447 1 C9H6F+ 133.0448 -0.71
  148.0557 1 C9H7FN+ 148.0557 -0.03
  149.107 1 C9H13N2+ 149.1073 -2.45
  151.1227 1 C9H15N2+ 151.123 -2.08
  160.056 1 C7H12O2S+ 160.0553 4.99
  174.0712 1 C11H9FN+ 174.0714 -0.77
  175.0557 1 C11H8FO+ 175.0554 1.83
  189.0822 1 C11H10FN2+ 189.0823 -0.54
  201.0821 1 C12H10FN2+ 201.0823 -0.66
  202.103 1 C13H13FN+ 202.1027 1.66
  203.0977 1 C9H17NO2S+ 203.0975 1.08
  215.1099 1 C6H18FN3O2S+ 215.1098 0.43
  216.0929 1 C9H16N2O2S+ 216.0927 0.88
  216.1172 1 C6H19FN3O2S+ 216.1177 -2.05
  217.1007 1 C12H12FN3+ 217.101 -1.37
  227.0969 1 C11H17NO2S+ 227.0975 -2.43
  228.0934 1 C18H12+ 228.0934 0.21
  229.1128 1 C11H19NO2S+ 229.1131 -1.18
  230.1084 1 C10H18N2O2S+ 230.1084 0.04
  242.1086 1 C14H13FN3+ 242.1088 -0.75
  243.1164 1 C14H14FN3+ 243.1166 -0.73
  244.1113 1 C18H14N+ 244.1121 -3.22
  244.1251 1 C8H21FN2O3S+ 244.1251 -0.09
  254.1089 1 C12H18N2O2S+ 254.1084 2.36
  255.1162 1 C9H20FN2O3S+ 255.1173 -4.38
  256.1242 1 C12H20N2O2S+ 256.124 0.86
  257.1322 1 C15H16FN3+ 257.1323 -0.42
  258.14 1 C15H17FN3+ 258.1401 -0.43
  268.125 1 C16H15FN3+ 268.1245 2.12
  270.1399 1 C16H17FN3+ 270.1401 -0.56
  272.1555 1 C13H24N2O2S+ 272.1553 0.77
  282.1395 1 C14H22N2O2S+ 282.1397 -0.6
  300.1505 1 C17H19FN3O+ 300.1507 -0.66
  314.1651 1 C15H26N2O3S+ 314.1659 -2.4
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  109.076 3199.4 17
  122.0401 3634.3 19
  133.0447 31194.8 167
  148.0557 5087.9 27
  149.107 10966.3 58
  151.1227 8016.5 43
  160.056 2654.2 14
  174.0712 9342.4 50
  175.0557 4237.2 22
  189.0822 69171.4 371
  201.0821 14787.6 79
  202.103 7123.7 38
  203.0977 18528.1 99
  215.1099 10494.5 56
  216.0929 17145.1 92
  216.1172 9351 50
  217.1007 20056.5 107
  227.0969 8454.1 45
  228.0934 7788.5 41
  229.1128 6797 36
  230.1084 25896.1 139
  242.1086 23157.2 124
  243.1164 20207.8 108
  244.1113 11054.6 59
  244.1251 9267.4 49
  254.1089 11949.5 64
  255.1162 19792.3 106
  256.1242 58719.5 315
  257.1322 28425.7 152
  258.14 185790.6 999
  268.125 14682.1 78
  270.1399 91618.3 492
  272.1555 71415.3 384
  282.1395 33021.8 177
  300.1505 102048.6 548
  314.1651 5660.4 30
