ACCESSION: EA280206
RECORD_TITLE: Rosuvastatin; LC-ESI-ITFT; MS2; 75%; 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 75 % (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)}
  108.0812 1 C7H10N+ 108.0808 3.65
  109.076 1 C6H9N2+ 109.076 -0.13
  122.0402 1 C7H5FN+ 122.0401 1.28
  133.0447 1 C9H6F+ 133.0448 -0.41
  147.0607 1 C10H8F+ 147.0605 1.94
  148.056 1 C9H7FN+ 148.0557 1.73
  149.1074 1 C9H13N2+ 149.1073 0.3
  155.0596 1 C10H7N2+ 155.0604 -4.87
  160.0556 1 C7H12O2S+ 160.0553 1.86
  173.0515 1 C4H12FNO3S+ 173.0516 -0.83
  174.0718 1 C11H9FN+ 174.0714 2.79
  175.0561 1 C11H8FO+ 175.0554 4.06
  175.0818 1 C8H14FNS+ 175.0826 -4.23
  183.0607 1 C13H8F+ 183.0605 1.28
  186.0711 1 C4H13FN3O2S+ 186.0707 2.19
  189.0824 1 C11H10FN2+ 189.0823 1.04
  198.0709 1 C10H14O2S+ 198.0709 -0.11
  199.0776 1 C5H14FN3O2S+ 199.0785 -4.51
  202.1027 1 C13H13FN+ 202.1027 0.33
  211.0783 1 C6H14FN3O2S+ 211.0785 -1.27
  214.1009 1 C9H16N3OS+ 214.1009 0
  215.0987 1 C13H12FN2+ 215.0979 3.57
  216.093 1 C12H11FN3+ 216.0932 -0.61
  217.1019 1 C12H12FN3+ 217.101 4.21
  225.0823 1 C8H16FNO3S+ 225.0829 -2.64
  226.0895 1 C11H16NO2S+ 226.0896 -0.73
  227.0974 1 C11H17NO2S+ 227.0975 -0.05
  228.0933 1 C18H12+ 228.0934 -0.36
  230.1084 1 C10H18N2O2S+ 230.1084 0.04
  238.0898 1 C12H16NO2S+ 238.0896 0.69
  240.093 1 C14H11FN3+ 240.0932 -0.51
  242.1088 1 C14H13FN3+ 242.1088 0.12
  243.1163 1 C11H19N2O2S+ 243.1162 0.31
  244.1254 1 C8H21FN2O3S+ 244.1251 0.93
  254.109 1 C12H18N2O2S+ 254.1084 2.52
  255.1166 1 C9H20FN2O3S+ 255.1173 -2.62
  256.1243 1 C15H15FN3+ 256.1245 -0.52
  257.1311 1 C12H21N2O2S+ 257.1318 -2.94
  266.1091 1 C21H14+ 266.109 0.37
  268.1243 1 C16H15FN3+ 268.1245 -0.49
  272.1557 1 C16H19FN3+ 272.1558 -0.19
  282.1385 1 C14H22N2O2S+ 282.1397 -4.11
  298.1358 1 C17H17FN3O+ 298.135 2.73
  300.152 1 C22H20O+ 300.1509 3.81
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  108.0812 3037.1 43
  109.076 5119.9 72
  122.0402 11315.6 160
  133.0447 57392 816
  147.0607 8069.4 114
  148.056 8642.1 122
  149.1074 14811 210
  155.0596 3230.5 45
  160.0556 5015.8 71
  173.0515 2844 40
  174.0718 11209.8 159
  175.0561 3821.5 54
  175.0818 3518.6 50
  183.0607 2983.2 42
  186.0711 8951.7 127
  189.0824 15913.3 226
  198.0709 2947.6 41
  199.0776 5345.9 76
  202.1027 11527.2 163
  211.0783 4534.8 64
  214.1009 15051.2 214
  215.0987 4705.6 66
  216.093 11840.9 168
  217.1019 5250.7 74
  225.0823 3421.8 48
  226.0895 8552.1 121
  227.0974 10792.6 153
  228.0933 16922 240
  230.1084 19051.7 271
  238.0898 2916.6 41
  240.093 9589.6 136
  241.1015 10961.80721 155
  242.1088 66425.5 944
  243.1163 14197.3 201
  244.1254 6941.5 98
  254.109 35330.3 502
  255.1166 20169.2 286
  256.1243 70228.7 999
  257.1311 13511.6 192
  258.1404 44128.92775 627
  266.1091 5604.7 79
  268.1243 18253.6 259
  270.1405 32373.82111 460
  272.1557 17852.2 253
  282.1385 4985.9 70
  298.1358 4626.1 65
  300.152 13356.2 189
