ACCESSION: MSBNK-Eawag-EQ01078707
RECORD_TITLE: 1,7-Dimethyluric acid; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-01b9-9000000000-fc69170bc3984502c1a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0213 C2H2N2+ 1 54.0212 1.16
  55.0291 C2H3N2+ 1 55.0291 0.92
  58.0288 C2H4NO+ 1 58.0287 0.43
  67.0291 C3H3N2+ 1 67.0291 0.25
  69.0085 C2HN2O+ 1 69.0083 2.26
  69.0447 C3H5N2+ 1 69.0447 0.14
  69.9924 C2NO2+ 1 69.9924 0.08
  70.0162 C2H2N2O+ 1 70.0162 0.76
  71.024 C2H3N2O+ 1 71.024 0.27
  82.0399 C3H4N3+ 1 82.04 -0.44
  97.0273 C3H3N3O+ 1 97.0271 2.13
  112.0506 C4H6N3O+ 1 112.0505 0.9
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  54.0213 364322.8 120
  55.0291 110836.3 36
  58.0288 94379.1 31
  67.0291 268138 89
  69.0085 212123.6 70
  69.0447 3009562.2 999
  69.9924 269182.7 89
  70.0162 591746.4 196
  71.024 1228414.5 407
  82.0399 317163.8 105
  97.0273 169220.8 56
  112.0506 80323.6 26
//