ACCESSION: MSBNK-Eawag-EQ01078706
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-222
AC$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$SPLASH: splash10-00kf-9600000000-dcf954c4eb2545ce1533
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0213 C2H2N2+ 1 54.0212 0.66
  67.0292 C3H3N2+ 1 67.0291 1.61
  69.0447 C3H5N2+ 1 69.0447 0.14
  69.9924 C2NO2+ 1 69.9924 1.17
  70.0162 C2H2N2O+ 1 70.0162 0.32
  71.024 C2H3N2O+ 1 71.024 0.16
  82.04 C3H4N3+ 1 82.04 0.12
  84.0557 C3H6N3+ 1 84.0556 1.46
  85.0395 C3H5N2O+ 1 85.0396 -1.5
  97.0271 C3H3N3O+ 1 97.0271 0.47
  112.0505 C4H6N3O+ 1 112.0505 -0.25
  125.022 C4H3N3O2+ 1 125.022 0.41
  140.0455 C5H6N3O2+ 1 140.0455 0.19
  143.0327 C4H5N3O3+ 1 143.0325 0.83
  182.0436 C6H6N4O3+ 1 182.0434 0.71
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  54.0213 154998.8 29
  67.0292 172541.1 32
  69.0447 4844839 917
  69.9924 207713 39
  70.0162 397904.1 75
  71.024 2426153.5 459
  82.04 363553.8 68
  84.0557 107163.7 20
  85.0395 295964.3 56
  97.0271 685620 129
  112.0505 682673 129
  125.022 141141.8 26
  140.0455 5275994.5 999
  143.0327 96277.3 18
  182.0436 489254.2 92
//