ACCESSION: MSBNK-Eawag-EQ01078755
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-220
AC$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$SPLASH: splash10-0019-0900000000-0741ad3d1811d628b149
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0302 C3H3N2- 1 67.0302 -0.02
  80.0015 C3N2O- 1 80.0016 -1.5
  93.0333 C4H3N3- 1 93.0332 0.31
  95.0251 C4H3N2O- 1 95.0251 0.15
  110.036 C4H4N3O- 1 110.036 0.34
  121.0157 C4HN4O- 1 121.0156 0.91
  121.9999 C4N3O2- 1 121.9996 2.53
  123.0074 C4HN3O2- 1 123.0074 0.05
  136.0393 C5H4N4O- 1 136.0391 1.61
  137.0232 C5H3N3O2- 1 137.0231 0.55
  138.031 C5H4N3O2- 1 138.0309 0.56
  180.0289 C6H4N4O3- 1 180.0289 -0.1
  195.0526 C7H7N4O3- 1 195.0524 1.14
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  67.0302 519229.1 38
  80.0015 168554.8 12
  93.0333 278198.6 20
  95.0251 814065.7 60
  110.036 4077463.2 304
  121.0157 540382.9 40
  121.9999 229743.5 17
  123.0074 732906.1 54
  136.0393 1742680 130
  137.0232 13388709 999
  138.031 551231.2 41
  180.0289 12050646 899
  195.0526 730529.8 54
//