ACCESSION: MSBNK-Eawag-EA280205
RECORD_TITLE: Rosuvastatin; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2802

CH$NAME: Rosuvastatin
CH$NAME: (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₈FN₃O₆S
CH$EXACT_MASS: 481.16828
CH$SMILES: CC(C)C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C
CH$IUPAC: InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1
CH$LINK: CAS 287714-41-4
CH$LINK: CHEBI 38545
CH$LINK: CHEMSPIDER 393589
CH$LINK: COMPTOX DTXSID8048492
CH$LINK: INCHIKEY BPRHUIZQVSMCRT-VEUZHWNKSA-N
CH$LINK: PUBCHEM CID:446157

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0ab9-0191000000-cbd431cb36bbd75e2d44
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.076 C6H9N2+ 1 109.076 0.23
  122.0401 C7H5FN+ 2 122.0401 0.79
  133.0447 C9H6F+ 2 133.0448 -0.71
  148.0557 C9H7FN+ 4 148.0557 -0.03
  149.107 C9H13N2+ 1 149.1073 -2.45
  151.1227 C9H15N2+ 1 151.123 -2.08
  160.056 C7H12O2S+ 4 160.0553 4.99
  174.0712 C11H9FN+ 5 174.0714 -0.77
  175.0557 C11H8FO+ 1 175.0554 1.83
  189.0822 C11H10FN2+ 3 189.0823 -0.54
  201.0821 C12H10FN2+ 3 201.0823 -0.66
  202.103 C13H13FN+ 5 202.1027 1.66
  203.0977 C9H17NO2S+ 3 203.0975 1.08
  215.1099 C6H18FN3O2S+ 3 215.1098 0.43
  216.0929 C9H16N2O2S+ 4 216.0927 0.88
  216.1172 C6H19FN3O2S+ 3 216.1177 -2.05
  217.1007 C12H12FN3+ 4 217.101 -1.37
  227.0969 C11H17NO2S+ 2 227.0975 -2.43
  228.0934 C18H12+ 5 228.0934 0.21
  229.1128 C11H19NO2S+ 2 229.1131 -1.18
  230.1084 C10H18N2O2S+ 4 230.1084 0.04
  242.1086 C14H13FN3+ 4 242.1088 -0.75
  243.1164 C14H14FN3+ 4 243.1166 -0.73
  244.1113 C18H14N+ 3 244.1121 -3.22
  244.1251 C8H21FN2O3S+ 5 244.1251 -0.09
  254.1089 C12H18N2O2S+ 5 254.1084 2.36
  255.1162 C9H20FN2O3S+ 4 255.1173 -4.38
  256.1242 C12H20N2O2S+ 4 256.124 0.86
  257.1322 C15H16FN3+ 4 257.1323 -0.42
  258.14 C15H17FN3+ 4 258.1401 -0.43
  268.125 C16H15FN3+ 5 268.1245 2.12
  270.1399 C16H17FN3+ 4 270.1401 -0.56
  272.1555 C13H24N2O2S+ 4 272.1553 0.77
  282.1395 C14H22N2O2S+ 5 282.1397 -0.6
  300.1505 C17H19FN3O+ 5 300.1507 -0.66
  314.1651 C15H26N2O3S+ 4 314.1659 -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
//