ACCESSION: MSBNK-Eawag-EQ01078709
RECORD_TITLE: 1,7-Dimethyluric acid; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+
DATE: 2024.05.08
AUTHORS: C. Meyer [dtc], B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
PUBLICATION: Meyer, C., Stravs, M., Hollender, J.. How Wastewater Reflects Human Metabolism - Suspect Screening of Pharmaceutical Metabolites in Wastewater Influent. doi:10.1021/acs.est.4c00968
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10787

CH$NAME: 1,7-Dimethyluric acid
CH$NAME: 1,7-dimethyl-3,9-dihydropurine-2,6,8-trione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₈N₄O₃
CH$EXACT_MASS: 196.0596401
CH$SMILES: CN1C2=C(NC1=O)NC(=O)N(C2=O)C
CH$IUPAC: InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)
CH$LINK: CHEBI 68449
CH$LINK: PUBCHEM CID:91611
CH$LINK: INCHIKEY NOFNCLGCUJJPKU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82720

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-222
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.330 min

MS$FOCUSED_ION: BASE_PEAK 197.0669
MS$FOCUSED_ION: PRECURSOR_M/Z 197.0669
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1

PK$SPLASH: splash10-0gb9-9000000000-9f2d9a9560c2b058edee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0212 C2H2N2+ 1 54.0212 -0.04
  55.0292 C2H3N2+ 1 55.0291 1.68
  58.0288 C2H4NO+ 1 58.0287 0.36
  67.0291 C3H3N2+ 1 67.0291 1.04
  69.0084 C2HN2O+ 1 69.0083 1.15
  69.0447 C3H5N2+ 1 69.0447 -0.96
  69.9924 C2NO2+ 1 69.9924 0.95
  70.0163 C2H2N2O+ 1 70.0162 1.85
  71.0241 C2H3N2O+ 1 71.024 1.45
  82.0404 C3H4N3+ 1 82.04 4.96
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  54.0212 612087.8 999
  55.0292 97098.1 158
  58.0288 119073 194
  67.0291 132253.9 215
  69.0084 215522 351
  69.0447 361840.4 590
  69.9924 218363.5 356
  70.0163 106255.2 173
  71.0241 91310.5 149
  82.0404 88459.7 144
//