ACCESSION: MSBNK-Eawag-EQ01152404
RECORD_TITLE: 1-Methyluric acid; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0a7i-2900000000-a93f8801e37eef76623a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  43.029 CH3N2+ 1 43.0291 -0.66
  55.029 C2H3N2+ 1 55.0291 -0.47
  58.0286 C2H4NO+ 1 58.0287 -2.01
  70.04 C2H4N3+ 1 70.04 -0.3
  83.0241 C3H3N2O+ 1 83.024 1.24
  84.0557 C3H6N3+ 1 84.0556 1.37
  96.019 C3H2N3O+ 1 96.0192 -2.32
  98.0349 C3H4N3O+ 1 98.0349 -0.05
  124.0144 C4H2N3O2+ 1 124.0142 1.93
  126.0298 C4H4N3O2+ 1 126.0298 -0.36
  128.045 C4H6N3O2+ 1 128.0455 -3.59
  140.0454 C5H6N3O2+ 1 140.0455 -0.02
  152.0091 C5H2N3O3+ 1 152.0091 0.39
  155.0563 C5H7N4O2+ 1 155.0564 -0.3
  165.0414 C6H5N4O2+ 1 165.0407 4.49
  183.0513 C6H7N4O3+ 1 183.0513 0.05
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  43.029 534181.5 172
  55.029 223693.9 72
  58.0286 41409 13
  70.04 545570 175
  83.0241 35707.7 11
  84.0557 60051.9 19
  96.019 145711.8 46
  98.0349 619210.6 199
  124.0144 107601.1 34
  126.0298 2024981.2 652
  128.045 115708.4 37
  140.0454 83944 27
  152.0091 521423.7 168
  155.0563 3098333 999
  165.0414 36003.1 11
  183.0513 2311869.5 745
//