ACCESSION: MSBNK-Eawag_Additional_Specs-ET401101
RECORD_TITLE: CBZ_p_283.0711_17.3; LC-ESI-QFT; MS2; CE: 45%; 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 standard compound
COMMENT: UCHEM_ID 4011

CH$NAME: CBZ_p_283.0711_17.3
CH$NAME: 2-(2,4-Dioxo-3,4-dihydroquinazolin-1(2H)-yl)benzoic acid
CH$NAME: 2-(2,4-dioxoquinazolin-1-yl)benzoic acid
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₁₅H₁₀N₂O₄
CH$EXACT_MASS: 282.0641
CH$SMILES: O=C(O)C1=CC=CC=C1N2C(NC(C3=C2C=CC=C3)=O)=O
CH$IUPAC: InChI=1S/C15H10N2O4/c18-13-9-5-1-3-7-11(9)17(15(21)16-13)12-8-4-2-6-10(12)14(19)20/h1-8H,(H,19,20)(H,16,18,21)
CH$LINK: PUBCHEM CID:71365041
CH$LINK: INCHIKEY AQDIPTUVOCVNKW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 28572952

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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 17.239 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 183.0781
MS$FOCUSED_ION: PRECURSOR_M/Z 283.0713
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5317052
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$SPLASH: splash10-00dl-0390000000-576569fffcbe7eb2b9cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0649 C3H8N+ 1 58.0651 -3.55
  69.9923 C2NO2+ 1 69.9924 -0.66
  119.049 C8H7O+ 1 119.0491 -0.81
  131.0852 C10H11+ 1 131.0855 -2.8
  166.0647 C12H8N+ 1 166.0651 -2.38
  194.06 C13H8NO+ 1 194.06 -0.03
  195.0678 C13H9NO+ 1 195.0679 -0.49
  196.0757 C13H10NO+ 1 196.0757 -0.16
  222.055 C14H8NO2+ 1 222.055 0.13
  240.0655 C14H10NO3+ 1 240.0655 0.08
  265.0606 C15H9N2O3+ 1 265.0608 -0.78
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  58.0649 6201.5 2
  69.9923 140776.9 47
  84.9596 18106.7 6
  119.049 4421.8 1
  131.0852 5522.4 1
  159.1172 4945.2 1
  166.0647 51950.2 17
  194.06 573937.6 194
  195.0678 40018.6 13
  196.0757 1033125.2 350
  222.055 2943262.8 999
  240.0655 1181057 400
  254.0812 114885 38
  265.0606 220202.6 74
//