ACCESSION: MSBNK-Eawag-EQ01152407
RECORD_TITLE: 1-Methyluric 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 11524

CH$NAME: 1-Methyluric acid
CH$NAME: 1-methyl-7,9-dihydro-3H-purine-2,6,8-trione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₆N₄O₃
CH$EXACT_MASS: 182.0439901
CH$SMILES: CN1C(=O)C2=C(NC(=O)N2)NC1=O
CH$IUPAC: InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)
CH$LINK: CHEBI 68441
CH$LINK: PUBCHEM CID:69726
CH$LINK: INCHIKEY QFDRTQONISXGJA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 62926

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-208
AC$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 1.514 min

MS$FOCUSED_ION: BASE_PEAK 256.9597
MS$FOCUSED_ION: PRECURSOR_M/Z 183.0513
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$SPLASH: splash10-052f-9000000000-6cc3b898847133796282
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  43.029 CH3N2+ 1 43.0291 -1.19
  44.0131 CH2NO+ 1 44.0131 -0.2
  53.0135 C2HN2+ 1 53.0134 0.83
  55.029 C2H3N2+ 1 55.0291 -1.16
  58.0287 C2H4NO+ 1 58.0287 -0.63
  67.0291 C3H3N2+ 1 67.0291 0.47
  69.0083 C2HN2O+ 1 69.0083 -0.95
  69.9924 C2NO2+ 1 69.9924 0.08
  70.0162 C2H2N2O+ 1 70.0162 0.32
  70.0399 C2H4N3+ 1 70.04 -1.39
  83.0239 C3H3N2O+ 1 83.024 -0.78
  84.0556 C3H6N3+ 1 84.0556 0.28
  96.0191 C3H2N3O+ 1 96.0192 -0.97
  98.035 C3H4N3O+ 1 98.0349 0.72
  126.0296 C4H4N3O2+ 1 126.0298 -1.75
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  43.029 1301324.6 999
  44.0131 179670.3 137
  53.0135 59109.6 45
  55.029 1107915 850
  58.0287 358254.6 275
  67.0291 108135.9 83
  69.0083 594875.1 456
  69.9924 53638.8 41
  70.0162 58591.7 44
  70.0399 576866.1 442
  83.0239 64283.7 49
  84.0556 54164.9 41
  96.0191 566551.4 434
  98.035 103451.4 79
  126.0296 59285.7 45
//