ACCESSION: MSBNK-Eawag-EQ01152403
RECORD_TITLE: 1-Methyluric acid; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-001i-0900000000-5b08d3620188da2bd2cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  43.0291 CH3N2+ 1 43.0291 -0.04
  55.0291 C2H3N2+ 1 55.0291 0.92
  70.04 C2H4N3+ 1 70.04 0.13
  98.0351 C3H4N3O+ 1 98.0349 1.89
  126.0298 C4H4N3O2+ 1 126.0298 0.01
  140.0454 C5H6N3O2+ 1 140.0455 -0.57
  152.0089 C5H2N3O3+ 1 152.0091 -1.02
  155.0563 C5H7N4O2+ 1 155.0564 -0.2
  183.0512 C6H7N4O3+ 1 183.0513 -0.12
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  43.0291 70425.9 9
  55.0291 31293.6 4
  70.04 149576.5 19
  98.0351 225739.2 29
  126.0298 1262975.5 166
  140.0454 74649.6 9
  152.0089 347436 45
  155.0563 3184473 418
  183.0512 7599280 999
//