ACCESSION: MSBNK-Eawag_Additional_Specs-ET405101
RECORD_TITLE: CBZ_n_207.0409_17.6; LC-ESI-QFT; MS2; CE: 75%; 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 4051

CH$NAME: CBZ_n_207.0409_17.6
CH$NAME: Carbamazepine -C6H4 +O3
CH$NAME: 5H-dibenzo[b,f]azepine-5-carboxamide -C6H4 +O3
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₉H₈N₂O₄
CH$EXACT_MASS: 208.0484
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 17.709 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 207.0411
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 843531.1875
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$SPLASH: splash10-0006-9000000000-64c067b6b3c57c92a662
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0507 C6H6N- 1 92.0506 1.24
  118.0301 C7H4NO- 1 118.0298 2.39
  136.0403 C7H6NO2- 1 136.0404 -0.39
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  92.0507 515612.7 999
  118.0301 7277.3 14
  136.0403 41078.1 79
//