MassBank Record: UPA00013



 ROSUVASTATIN; ESI-QTOF; MS2; CE 18 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UPA00013
RECORD_TITLE: ROSUVASTATIN; ESI-QTOF; MS2; CE 18 eV; [M-H]-
DATE: 2016.01.19 (2015.07.23)
AUTHORS: , K.A. Wilkinson & S.N. Miranda
LICENSE: CC BY
COPYRIGHT: UPAO
COMMENT: This spectrum was obtained at The Multidisciplinary Research Laboratory at Antenor Orrego Private University, Trujillo, La Libertad, Peru.The sample was obtained from a pharmacy. The sample was dissolved in 1:1 acetonitrile:water and infused at a rate of 20 uL/min.
COMMENT: Contact us: http://www.upao.edu.pe/labinm/

CH$NAME: ROSUVASTATIN CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C22H28FN3O6S CH$EXACT_MASS: 481.16828 CH$SMILES: OC(=O)C[C@H](O)C[C@H](O)C=Cc(c(C(C)C)1)c(c(c2)ccc(F)c2)nc(n1)N(C)S(C)(=O)=O CH$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: INCHIKEY BPRHUIZQVSMCRT-VEUZHWNKSA-N
AC$INSTRUMENT: Xevo G2 XS QTOF, waters AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 18eV AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600 L/h AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 500 C AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 480.16100 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: FIND_PEAK centroid MS$DATA_PROCESSING: WHOLE Mass++ 2.7.5
PK$SPLASH: splash10-014l-0029800000-3c828e60429014535277 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 244.1249 C14H15FN3- 1 244.1250 0.41 296.1185 C14H20N2O3S- 1 296.1195 3.25 298.1353 C17H17FN3O- 1 298.1356 0.89 312.1509 C18H19FN3O- 1 312.1512 1.01 314.1665 C18H21FN3O- 1 314.1669 1.16 320.1758 C20H22N3O- 1 320.1763 1.52 322.1022 C15H17FN3O2S- 1 322.1026 1.09 322.1338 C16H19FN2O4- 1 322.1329 -2.84 323.1552 C20H20FN2O- 1 323.1560 2.37 338.1665 C20H21FN3O- 1 338.1669 1.08 340.1823 C20H23FN3O- 1 340.1825 0.63 376.1126 C18H19FN3O3S- 1 376.1131 1.37 392.1440 C19H23FN3O3S- 1 392.1444 1.06 398.1533 C21H24N3O3S- 1 398.1538 1.35 402.1282 C20H21FN3O3S- 1 402.1288 1.41 402.1823 C21H25FN3O4- 1 402.1829 1.52 418.1599 C21H25FN3O3S- 1 418.1601 0.4 420.1385 C20H23FN3O4S- 1 420.1393 1.98 480.1600 C22H27FN3O6S- 1 480.1605 0.96 PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 244.1249 100600 35 270.1404 11590 4 272.1560 23620 8 282.1051 15230 5 283.1240 11820 4 296.1185 131000 46 297.1287 19650 7 298.1353 663300 231 311.1189 10530 4 312.1509 225200 78 314.1665 188000 65 318.1602 14000 5 320.1758 131800 46 322.1022 165300 57 322.1338 65710 23 322.1701 10580 4 323.1552 62780 22 324.1509 24120 8 329.1169 11700 4 338.1665 455900 159 340.1823 1568000 545 341.1856 10100 4 348.1178 17000 6 350.1334 38400 13 354.1978 11520 4 360.0936 14100 5 374.1331 18380 6 376.1126 298200 104 380.0992 10650 4 380.1425 12340 4 392.1440 277400 96 398.1533 211400 74 400.1487 18800 7 402.1282 47050 16 402.1823 55640 19 418.1599 2873000 999 419.1621 14360 5 420.1385 41660 14 462.1497 23410 8 480.0738 11620 4 480.1600 415600 145 480.2199 17740 6 480.2394 16220 6 480.2740 26170 9 480.3124 29660 10 480.3536 30430 11 //