MassBank Record: UPA00013

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ROSUVASTATIN; ESI-QTOF; MS2; CE 18 eV; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: UPA00013
RECORD_TITLE: ROSUVASTATIN; ESI-QTOF; MS2; CE 18 eV; [M-H]-
DATE: 2016.01.19 (Created 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$NAME: Rosuvastatin
CH$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$COMPOUND_CLASS: Non-Natural Product
CH$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$INSTRUMENT: Xevo G2 XS QTOF, waters
AC$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
//