ACCESSION: MSBNK-Eawag_Additional_Specs-ET407301
RECORD_TITLE: ROS_n_336.0821_20.7; LC-ESI-QFT; MS2; CE: 20%; 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 4073

CH$NAME: ROS_n_336.0821_20.7
CH$NAME: Rosuvastatin -C7H12O3
CH$NAME: N-(4-(4-fluorophenyl)-6-isopropylpyrimidin-2-yl)-N-methylmethanesulfonamide -H2 +O
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₁₅H₁₆FN₃O₃S
CH$EXACT_MASS: 337.0896
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$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 20.684 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 336.0824
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 678983.875
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$SPLASH: splash10-000i-0009000000-007a8f61978345951bc7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  258.105 C14H13FN3O- 1 258.1048 0.57
  336.0824 C15H15FN3O3S- 1 336.0824 0.2
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  258.105 9423.1 6
  336.0824 1455455.4 999
//