ACCESSION: MSBNK-Eawag_Additional_Specs-ET405301
RECORD_TITLE: COF_n_225.0627_12.2; LC-ESI-QFT; MS2; CE: 70%; 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 4053

CH$NAME: COF_n_225.0627_12.2
CH$NAME: 9-hydroxy-1,3,7-trimethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₈H₁₀N₄O₄
CH$EXACT_MASS: 226.0702
CH$SMILES: O=C(N(C)C(N1O)=C2N(C)C1=O)N(C)C2=O
CH$IUPAC: InChI=1S/C8H10N4O4/c1-9-4-5(12(16)8(9)15)10(2)7(14)11(3)6(4)13/h16H,1-3H3
CH$LINK: INCHIKEY XWUMFJUVBABTOW-UHFFFAOYSA-N

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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 12.263 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 91.0037
MS$FOCUSED_ION: PRECURSOR_M/Z 225.0629
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 668716.875
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$SPLASH: splash10-001i-9000000000-7c11844718ca33e22c41
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
83.0251 C3H3N2O- 1 83.0251 0.68
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
83.0251 56225.8 999
//