ACCESSION: MSBNK-Eawag-EA280203
RECORD_TITLE: Rosuvastatin; LC-ESI-ITFT; MS2; CE: 30%; 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 30 % (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$SPLASH: splash10-001i-0020900000-89e58193596e069dac69
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
217.1 C12H12FN3+ 2 217.101 -4.55
257.1318 C12H21N2O2S+ 4 257.1318 -0.1
258.1399 C12H22N2O2S+ 4 258.1397 0.77
270.14 C16H17FN3+ 4 270.1401 -0.49
271.1465 C13H23N2O2S+ 2 271.1475 -3.49
272.1556 C16H19FN3+ 4 272.1558 -0.6
282.1388 C14H22N2O2S+ 4 282.1397 -2.94
300.1504 C17H19FN3O+ 5 300.1507 -0.96
376.1485 C19H23FN3O2S+ 4 376.149 -1.28
385.1788 C18H29N2O5S+ 3 385.1792 -0.93
402.1638 C21H25FN3O2S+ 2 402.1646 -2.02
404.1981 C21H27FN3O4+ 1 404.198 0.34
422.1542 C20H25FN3O4S+ 2 422.1544 -0.43
446.1544 C22H25FN3O4S+ 1 446.1544 0
482.1751 C22H29FN3O6S+ 1 482.1756 -0.87
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
217.1 6917.8 15
257.1318 7884.5 17
258.1399 61719.5 137
270.14 25990.1 58
271.1465 7804.3 17
272.1556 28507.7 63
282.1388 5728.9 12
300.1504 20145.3 44
376.1485 13151.6 29
385.1788 6332.9 14
402.1638 4330.6 9
404.1981 13588.8 30
422.1542 14943.4 33
446.1544 13823.1 30
482.1751 447625.7 999
//
