ACCESSION: MSBNK-Eawag-EQ01078756
RECORD_TITLE: 1,7-Dimethyluric acid; LC-ESI-QFT; MS2; CE: 90%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-220
AC$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 2.320 min

MS$FOCUSED_ION: BASE_PEAK 195.0524
MS$FOCUSED_ION: PRECURSOR_M/Z 195.0524
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$SPLASH: splash10-000i-1900000000-3dc83a921aaaddab0608
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0301 C3H3N2- 1 67.0302 -1.16
  68.0016 C2N2O- 1 68.0016 0.06
  80.0016 C3N2O- 1 80.0016 -0.36
  93.033 C4H3N3- 1 93.0332 -2.39
  95.0251 C4H3N2O- 1 95.0251 -0.09
  110.036 C4H4N3O- 1 110.036 0.13
  121.0155 C4HN4O- 1 121.0156 -0.35
  121.9998 C4N3O2- 1 121.9996 1.91
  123.0072 C4HN3O2- 1 123.0074 -1.88
  136.0392 C5H4N4O- 1 136.0391 0.72
  137.0231 C5H3N3O2- 1 137.0231 0.44
  180.0289 C6H4N4O3- 1 180.0289 -0.1
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  67.0301 478491.2 45
  68.0016 250231 23
  80.0016 533710.2 50
  93.033 197452.2 18
  95.0251 659802.1 62
  110.036 2433374.8 230
  121.0155 502010.9 47
  121.9998 335356.5 31
  123.0072 430935 40
  136.0392 960895.1 90
  137.0231 10556510 999
  180.0289 3417862.2 323
//