ACCESSION: MSBNK-Eawag_Additional_Specs-ET405001
RECORD_TITLE: CBZ_n_179.0461_17.2; LC-ESI-QFT; MS2; CE: 85%; 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 4050

CH$NAME: CBZ_n_179.0461_17.2
CH$NAME: Carbamazepine -C7H4 +O2
CH$NAME: Hydroxylation of 4-hydroxy-3,4-dihydroquinazolin-2(1H)-one
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₈H₈N₂O₃
CH$EXACT_MASS: 180.0535
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$MASS_SPECTROMETRY: COLLISION_ENERGY 85 % (nominal)
AC$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 17.176 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 179.0462
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2986042.5
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$SPLASH: splash10-000i-0900000000-9825daf953ae6d954144
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.035 C5H4N- 1 78.0349 0.75
  91.0428 C6H5N- 1 91.0427 0.88
  92.0505 C6H6N- 1 92.0506 -0.58
  106.0299 C6H4NO- 1 106.0298 0.13
  107.0377 C6H5NO- 1 107.0377 0.48
  118.0296 C7H4NO- 1 118.0298 -1.75
  134.0248 C7H4NO2- 1 134.0248 0
  136.0277 C6H4N2O2- 1 136.0278 -0.59
  137.0356 C6H5N2O2- 1 137.0357 -0.11
  138.0201 C6H4NO3- 1 138.0197 3.4
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  78.035 16502.5 43
  91.0428 6288.9 16
  92.0505 15391.8 40
  106.0299 16347.9 43
  107.0377 166651.1 443
  118.0296 3657.8 9
  134.0248 36818 97
  136.0277 2736 7
  137.0356 375629.6 999
  138.0201 12487.5 33
  138.0389 5328.3 14
//