ACCESSION: MSBNK-Eawag-EQ01078704
RECORD_TITLE: 1,7-Dimethyluric acid; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0006-0900000000-4f2150cf94456150aff4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0447 C3H5N2+ 1 69.0447 0.14
  71.024 C2H3N2O+ 1 71.024 0.49
  82.0396 C3H4N3+ 1 82.04 -4.06
  85.0398 C3H5N2O+ 1 85.0396 1.73
  97.0271 C3H3N3O+ 1 97.0271 0
  112.0505 C4H6N3O+ 1 112.0505 -0.66
  113.0341 C4H5N2O2+ 1 113.0346 -3.82
  140.0454 C5H6N3O2+ 1 140.0455 -0.35
  151.0618 C6H7N4O+ 1 151.0614 2.6
  155.0568 C5H7N4O2+ 1 155.0564 2.65
  158.056 C5H8N3O3+ 1 158.056 -0.11
  166.0247 C6H4N3O3+ 1 166.0247 -0.36
  169.0718 C6H9N4O2+ 1 169.072 -1.16
  179.0561 C7H7N4O2+ 1 179.0564 -1.24
  182.0435 C6H6N4O3+ 1 182.0434 0.12
  197.067 C7H9N4O3+ 1 197.0669 0.42
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  69.0447 1486947.1 71
  71.024 619887.3 29
  82.0396 94686.6 4
  85.0398 89887.6 4
  97.0271 138571.1 6
  112.0505 939053.9 45
  113.0341 88500.1 4
  140.0454 20813446 999
  151.0618 102570.8 4
  155.0568 102939 4
  158.056 593357.3 28
  166.0247 276200.7 13
  169.0718 72514.6 3
  179.0561 195712.9 9
  182.0435 1449574 69
  197.067 5033997 241
//