ACCESSION: MSBNK-Eawag_Additional_Specs-ET401001
RECORD_TITLE: CBZ_p_267.0762_17.7; 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 standard compound
COMMENT: UCHEM_ID 4010
CH$NAME: CBZ_p_267.0762_17.7
CH$NAME: 1-(2-Formylphenyl)quinazoline-2,4(1H,3H)-dione
CH$NAME: 2-(2,4-dioxoquinazolin-1-yl)benzaldehyde
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C15H10N2O3
CH$EXACT_MASS: 266.0691
CH$SMILES: O=CC1=CC=CC=C1N2C(NC(C3=C2C=CC=C3)=O)=O
CH$IUPAC: InChI=1S/C15H10N2O3/c18-9-10-5-1-3-7-12(10)17-13-8-4-2-6-11(13)14(19)16-15(17)20/h1-9H,(H,16,19,20)
CH$LINK: PUBCHEM
CID:101377370
CH$LINK: INCHIKEY
TZCUDQGVRQPRCM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
73994879
AC$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 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$CHROMATOGRAPHY: RETENTION_TIME 16.857 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 137.09
MS$FOCUSED_ION: PRECURSOR_M/Z 267.0764
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6060001
MS$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$SPLASH: splash10-0002-0900000000-eeacdba65ac8affc362f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
145.0392 C8H5N2O+ 1 145.0396 -2.94
167.0724 C12H9N+ 1 167.073 -3.54
168.0805 C12H10N+ 1 168.0808 -1.87
178.065 C13H8N+ 1 178.0651 -0.84
180.0807 C13H10N+ 1 180.0808 -0.29
193.076 C13H9N2+ 1 193.076 -0.23
194.0592 C13H8NO+ 1 194.06 -4.51
195.0677 C13H9NO+ 1 195.0679 -0.72
195.0904 C13H11N2+ NA 195.0917 -6.38
196.0756 C13H10NO+ 1 196.0757 -0.71
206.0599 C14H8NO+ 1 206.06 -0.7
221.0713 C14H9N2O+ 1 221.0709 1.81
222.0544 C14H8NO2+ 1 222.055 -2.41
224.0706 C14H10NO2+ 1 224.0706 -0.24
239.0819 C14H11N2O2+ 1 239.0815 1.63
240.0661 C14H10NO3+ 1 240.0655 2.56
249.0659 C15H9N2O2+ 1 249.0659 0.05
267.0771 C15H11N2O3+ 1 267.0764 2.44
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
145.0392 5957.3 1
167.0724 22669.5 3
168.0805 32097.2 5
178.065 19789.7 3
180.0807 21976 3
193.076 6129.1 1
194.0592 7802 1
195.0677 30108.2 5
195.0904 10362.5 1
196.0756 5946987.5 999
206.0599 111269.5 18
207.1495 8272.9 1
221.0713 17799.1 2
222.0544 33056 5
224.0706 335173.2 56
239.0819 54655.2 9
240.0661 11070.1 1
249.0659 15747.1 2
267.0771 9224.5 1
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