ACCESSION: MSBNK-Eawag-EQ01152406
RECORD_TITLE: 1-Methyluric 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0abd-9200000000-a64f6f5531b15ba858ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  43.029 CH3N2+ 1 43.0291 -1.1
  44.0131 CH2NO+ 1 44.0131 -0.37
  55.029 C2H3N2+ 1 55.0291 -0.54
  58.0287 C2H4NO+ 1 58.0287 -1.22
  67.0291 C3H3N2+ 1 67.0291 -0.32
  69.0083 C2HN2O+ 1 69.0083 -0.07
  70.0399 C2H4N3+ 1 70.04 -0.74
  83.0241 C3H3N2O+ 1 83.024 1.42
  84.0555 C3H6N3+ 1 84.0556 -1.26
  96.0191 C3H2N3O+ 1 96.0192 -1.37
  98.0348 C3H4N3O+ 1 98.0349 -0.68
  109.0038 C4HN2O2+ 1 109.0033 4.89
  124.0139 C4H2N3O2+ 1 124.0142 -2.07
  126.0298 C4H4N3O2+ 1 126.0298 -0.24
  128.0455 C4H6N3O2+ 1 128.0455 0.47
  152.0092 C5H2N3O3+ 1 152.0091 0.99
  155.056 C5H7N4O2+ 1 155.0564 -2.27
  183.0515 C6H7N4O3+ 1 183.0513 1.13
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  43.029 1411769.5 999
  44.0131 72704.8 51
  55.029 1007307.4 712
  58.0287 211367.6 149
  67.0291 71326 50
  69.0083 257002.9 181
  70.0399 873697.8 618
  83.0241 65086.4 46
  84.0555 120533.8 85
  96.0191 688393.2 487
  98.0348 407140 288
  109.0038 43190.6 30
  124.0139 169141.3 119
  126.0298 651115.8 460
  128.0455 82608.1 58
  152.0092 164937.3 116
  155.056 388930.4 275
  183.0515 48371.6 34
//