ACCESSION: MSBNK-Eawag-EQ01152455
RECORD_TITLE: 1-Methyluric acid; LC-ESI-QFT; MS2; CE: 75%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-206
AC$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 1.504 min

MS$FOCUSED_ION: BASE_PEAK 181.0367
MS$FOCUSED_ION: PRECURSOR_M/Z 181.0367
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$SPLASH: splash10-001s-9500000000-cfa22e67857a29cd0be3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.9986 CNO- 1 41.9985 0.4
  69.0094 C2HN2O- 1 69.0094 0.13
  83.0251 C3H3N2O- 1 83.0251 0.49
  96.0203 C3H2N3O- 1 96.0203 -0.28
  110.0362 C4H4N3O- 1 110.036 1.8
  122.0237 C4H2N4O- 1 122.0234 2.11
  124.0155 C4H2N3O2- 1 124.0152 1.84
  138.0309 C5H4N3O2- 1 138.0309 -0.1
  181.0365 C6H5N4O3- 1 181.0367 -1.02
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  41.9986 1023958.6 434
  69.0094 1058841 449
  83.0251 2256953 957
  96.0203 1799250.5 763
  110.0362 234329.3 99
  122.0237 216599.8 91
  124.0155 341506.8 144
  138.0309 2355074 999
  181.0365 540602 229
//