ACCESSION: MSBNK-Eawag_Additional_Specs-ET407201
RECORD_TITLE: ROS_n_300.0656_17.7; LC-ESI-QFT; MS2; CE: 35%; R=17500; [M-H]-
DATE: 2020.12.17
AUTHORS: B. Clerc, R. Gulde, B. Lauper [com], C. McArdell, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2020
PUBLICATION: Gulde et al. 2020, Formation of transformation products during ozonation of secondary wastewater effluent and their fate in post-treatment: From laboratory- to full-scale, Water Research
COMMENT: CONFIDENCE Tentative structure (3)
COMMENT: UCHEM_ID 4072

CH$NAME: ROS_n_300.0656_17.7
CH$NAME: Rosuvastatin -C11H13FO
CH$NAME: (E)-7-(4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethylsulfonamido)pyrimidin-5-yl)-3,5-dihydroxyhept-6-enoic acid -C11H13FO
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₁₁H₁₅N₃O₅S
CH$EXACT_MASS: 301.0732
CH$SMILES: N/A
CH$IUPAC: N/A

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME C18 Atlantis T3 5 um, 3x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 260/40 at 0 min, 260/40 at 5 min, 15/285 at 20 min, 15/285 at 29 min, 260/40 at 29.5 min, 260/40 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.779 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 91.0038
MS$FOCUSED_ION: PRECURSOR_M/Z 300.066
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 661884.0625
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 2.99.2

PK$SPLASH: splash10-004i-2900000000-0a5fca2b62f0c908bbac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9624 O2S- 1 63.9624 -0.32
  78.986 CH3O2S- 1 78.9859 0.55
  85.0407 C3H5N2O- 1 85.0407 0.01
  108.0125 C2H6NO2S- 1 108.0125 0.43
  109.0406 C5H5N2O- 1 109.0407 -1.04
  147.0565 C8H7N2O- 2 147.0564 0.63
  148.0642 C8H8N2O- 2 148.0642 -0.05
  149.0715 C8H9N2O- 1 149.072 -3.29
  150.1034 C8H12N3- 1 150.1037 -1.53
  160.0884 C9H10N3- 1 160.088 2.06
  176.0832 C9H10N3O- 1 176.0829 1.74
  178.0986 C9H12N3O- 1 178.0986 0.12
  222.088 C10H12N3O3- 1 222.0884 -2.01
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  63.9624 39540.7 62
  78.986 212112 334
  85.0407 5030.5 7
  108.0125 158656.2 249
  109.0406 13550.2 21
  147.0565 105991.8 166
  148.0642 24862.5 39
  149.0715 4293.5 6
  150.1034 6381.9 10
  160.0884 9665.7 15
  176.0832 7599.1 11
  178.0986 634237.9 999
  222.088 3397.8 5
//