ACCESSION: MSBNK-Eawag-EA280201
RECORD_TITLE: Rosuvastatin; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-01vk-0022900000-c132232d06001b9266d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  217.1003 C12H12FN3+ 3 217.101 -2.98
  242.1088 C14H13FN3+ 4 242.1088 -0.01
  243.1167 C14H14FN3+ 4 243.1166 0.14
  246.1396 C11H22N2O2S+ 4 246.1397 -0.33
  254.1093 C12H18N2O2S+ 5 254.1084 3.9
  255.1184 C9H20FN2O3S+ 2 255.1173 4.44
  256.1241 C12H20N2O2S+ 4 256.124 0.43
  257.132 C12H21N2O2S+ 4 257.1318 0.8
  258.14 C15H17FN3+ 4 258.1401 -0.24
  268.1245 C16H15FN3+ 5 268.1245 0.29
  270.14 C16H17FN3+ 4 270.1401 -0.42
  271.1481 C13H23N2O2S+ 5 271.1475 2.23
  272.1555 C16H19FN3+ 4 272.1558 -0.78
  282.1397 C14H22N2O2S+ 4 282.1397 0.11
  296.1564 C18H19FN3+ 4 296.1558 2.22
  298.1362 C17H17FN3O+ 5 298.135 3.9
  298.1723 C12H27FN2O3S+ 4 298.1721 0.79
  300.151 C22H20O+ 5 300.1509 0.54
  308.1558 C19H19FN3+ 4 308.1558 -0.01
  314.1671 C18H21FN3O+ 5 314.1663 2.46
  322.1692 C11H29FNO6S+ 4 322.1694 -0.76
  334.102 C16H17FN3O2S+ 5 334.102 0.05
  350.1332 C17H21FN3O2S+ 5 350.1333 -0.18
  367.1683 C18H27N2O4S+ 3 367.1686 -0.69
  368.1767 C21H23FN3O2+ 3 368.1769 -0.44
  376.1489 C19H23FN3O2S+ 4 376.149 -0.14
  378.1277 C18H21FN3O3S+ 3 378.1282 -1.24
  386.1875 C21H25FN3O3+ 1 386.1874 0.11
  400.1488 C21H23FN3O2S+ 2 400.149 -0.33
  402.1638 C21H25FN3O2S+ 2 402.1646 -1.95
  404.1426 C20H23FN3O3S+ 2 404.1439 -3.04
  404.1978 C21H27FN3O4+ 1 404.198 -0.55
  420.175 C21H27FN3O3S+ 1 420.1752 -0.3
  422.1543 C20H25FN3O4S+ 2 422.1544 -0.31
  428.1435 C22H23FN3O3S+ 1 428.1439 -0.86
  446.1541 C22H25FN3O4S+ 1 446.1544 -0.74
  464.1648 C22H27FN3O5S+ 1 464.165 -0.42
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  217.1003 16797.8 21
  242.1088 3391.3 4
  243.1167 6871.8 8
  246.1396 7016.4 9
  254.1093 3873.8 5
  255.1184 5346.8 6
  256.1241 35276.4 45
  257.132 25079 32
  258.14 109301.6 141
  268.1245 13296.1 17
  270.14 135975.6 176
  271.1481 18107.6 23
  272.1555 66762.1 86
  282.1397 34543.2 44
  296.1564 13517.3 17
  298.1362 2785.6 3
  298.1723 4214.7 5
  300.151 20342.6 26
  308.1558 37698.6 48
  314.1671 24886.5 32
  322.1692 6537.1 8
  334.102 17616.3 22
  350.1332 43413.4 56
  367.1683 46452.3 60
  368.1767 35020 45
  376.1489 298831.1 387
  378.1277 23008.2 29
  386.1875 11810.6 15
  400.1488 31739.8 41
  402.1638 190078.6 246
  404.1426 16819.8 21
  404.1978 107751.8 139
  420.175 113035.6 146
  422.1543 154389.5 200
  428.1435 6942.6 9
  446.1541 770132.4 999
  464.1648 498776.5 647
//