ACCESSION: MSBNK-Eawag-EQ01078708
RECORD_TITLE: 1,7-Dimethyluric acid; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-014i-9000000000-bfed1340c487556e0ad8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0212 C2H2N2+ 1 54.0212 -0.47
  55.0293 C2H3N2+ 1 55.0291 3.34
  58.0288 C2H4NO+ 1 58.0287 1.41
  67.029 C3H3N2+ 1 67.0291 -0.89
  69.0083 C2HN2O+ 1 69.0083 0.16
  69.0447 C3H5N2+ 1 69.0447 -0.19
  69.9922 C2NO2+ 1 69.9924 -1.99
  70.0162 C2H2N2O+ 1 70.0162 0
  71.0241 C2H3N2O+ 1 71.024 2.1
  82.0403 C3H4N3+ 1 82.04 3.56
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  54.0212 731881.1 709
  55.0293 118001.8 114
  58.0288 155018.8 150
  67.029 282340 273
  69.0083 178401.3 172
  69.0447 1030814.8 999
  69.9922 234330.2 227
  70.0162 319981.2 310
  71.0241 364225.2 352
  82.0403 247667 240
//