ACCESSION: MSBNK-Eawag_Additional_Specs-ET406501
RECORD_TITLE: LVI_n_271.0392_15.1; LC-ESI-QFT; MS2; CE: 50%; 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 4065

CH$NAME: LVI_n_271.0392_15.1
CH$NAME: Levamisole -C +O5
CH$NAME: 6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiazole -C +O5
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₁₀H₁₂N₂O₅S
CH$EXACT_MASS: 272.0467
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 15.165 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 271.0394
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4395070.5
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$SPLASH: splash10-00di-1900000000-3167159f781242aee35d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.9702 HO2S- 1 64.9703 -1.42
  79.9574 O3S- 1 79.9574 0.3
  80.9651 HO3S- 1 80.9652 -1.11
  106.9806 C2H3O3S- 1 106.9808 -1.8
  124.0075 C2H6NO3S- 1 124.0074 0.5
  149.9866 C3H4NO4S- 1 149.9867 -0.12
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  64.9702 10783.8 2
  79.9574 435070.6 109
  80.9651 14850.3 3
  106.9806 17843.5 4
  124.0075 3967686.5 999
  149.9866 96156.3 24
//