ACCESSION: MSBNK-Eawag-EA280210
RECORD_TITLE: Rosuvastatin; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$SPLASH: splash10-0ab9-0092000000-c1e91860308486abe9da
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
189.0821 C11H10FN2+ 3 189.0823 -0.86
201.0823 C12H10FN2+ 3 201.0823 0.08
203.0981 C12H12FN2+ 3 203.0979 0.77
217.1008 C12H12FN3+ 4 217.101 -0.95
230.1086 C13H13FN3+ 4 230.1088 -0.88
244.1136 C12H20O3S+ 4 244.1128 3.41
244.1249 C8H21FN2O3S+ 5 244.1251 -0.96
256.1242 C15H15FN3+ 4 256.1245 -0.87
257.1322 C15H16FN3+ 4 257.1323 -0.3
258.1399 C15H17FN3+ 4 258.1401 -0.63
268.1232 C13H20N2O2S+ 3 268.124 -3.06
270.14 C16H17FN3+ 4 270.1401 -0.49
271.1482 C13H23N2O2S+ 5 271.1475 2.64
272.1556 C16H19FN3+ 4 272.1558 -0.49
282.1401 C14H22N2O2S+ 5 282.1397 1.45
296.1559 C18H19FN3+ 4 296.1558 0.53
298.1315 C14H19FN2O4+ 3 298.1323 -2.81
300.1506 C17H19FN3O+ 6 300.1507 -0.36
314.1661 C15H26N2O3S+ 5 314.1659 0.72
344.1767 C13H29FN2O5S+ 5 344.1776 -2.54
378.1277 C18H21FN3O3S+ 2 378.1282 -1.47
402.1823 C21H25FN3O4+ 1 402.1824 -0.25
404.198 C21H27FN3O4+ 1 404.198 0.02
422.1543 C20H25FN3O4S+ 2 422.1544 -0.34
482.1756 C22H29FN3O6S+ 1 482.1756 0.16
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
189.0821 13788.5 76
201.0823 4157.6 23
203.0981 5586.8 31
217.1008 14815.9 82
230.1086 6448.5 35
244.1136 2733.6 15
244.1249 4912.9 27
256.1242 18543.9 103
257.1322 9368.4 52
258.1399 179641.2 999
268.1232 3029 16
270.14 57778.1 321
271.1482 3698.8 20
272.1556 61407.7 341
282.1401 16467.1 91
296.1559 2476.7 13
298.1315 2007.6 11
300.1506 96720.3 537
314.1661 13302.7 73
344.1767 3229.3 17
378.1277 8663.6 48
402.1823 2532.6 14
404.198 15182.9 84
422.1543 3735.6 20
482.1756 8101.1 45
//
