ACCESSION: MSBNK-Eawag-EQ01078705
RECORD_TITLE: 1,7-Dimethyluric acid; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0006-3900000000-3fae64be8fb8c9f2bb98
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0447 C3H5N2+ 1 69.0447 -0.52
  69.9923 C2NO2+ 1 69.9924 -0.68
  70.0162 C2H2N2O+ 1 70.0162 0.21
  71.024 C2H3N2O+ 1 71.024 -0.27
  82.04 C3H4N3+ 1 82.04 0.12
  84.0557 C3H6N3+ 1 84.0556 0.74
  85.0396 C3H5N2O+ 1 85.0396 -0.33
  97.0271 C3H3N3O+ 1 97.0271 0.16
  112.0505 C4H6N3O+ 1 112.0505 -0.46
  113.0346 C4H5N2O2+ 1 113.0346 0.3
  125.0221 C4H3N3O2+ 1 125.022 0.72
  140.0454 C5H6N3O2+ 1 140.0455 -0.57
  151.061 C6H7N4O+ 1 151.0614 -2.95
  158.0564 C5H8N3O3+ 1 158.056 2.59
  166.0249 C6H4N3O3+ 1 166.0247 0.83
  182.0436 C6H6N4O3+ 1 182.0434 0.71
  197.0672 C7H9N4O3+ 1 197.0669 1.19
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  69.0447 3436554.2 258
  69.9923 81728.1 6
  70.0162 121587.9 9
  71.024 1787659.1 134
  82.04 209431.1 15
  84.0557 101096.8 7
  85.0396 259752.2 19
  97.0271 573685.8 43
  112.0505 1283397.2 96
  113.0346 135917.7 10
  125.0221 121175.2 9
  140.0454 13285639 999
  151.061 111713.4 8
  158.0564 128802.4 9
  166.0249 148352.4 11
  182.0436 983678.3 73
  197.0672 729926 54
//