ACCESSION: MSBNK-Eawag-EQ01078753
RECORD_TITLE: 1,7-Dimethyluric 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 10787

CH$NAME: 1,7-Dimethyluric acid
CH$NAME: 1,7-dimethyl-3,9-dihydropurine-2,6,8-trione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₈N₄O₃
CH$EXACT_MASS: 196.0596401
CH$SMILES: CN1C2=C(NC1=O)NC(=O)N(C2=O)C
CH$IUPAC: InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)
CH$LINK: CHEBI 68449
CH$LINK: PUBCHEM CID:91611
CH$LINK: INCHIKEY NOFNCLGCUJJPKU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82720

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-220
AC$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 2.320 min

MS$FOCUSED_ION: BASE_PEAK 195.0524
MS$FOCUSED_ION: PRECURSOR_M/Z 195.0524
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$SPLASH: splash10-001j-0900000000-bf3a9621d7fd29ffbc2d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  110.036 C4H4N3O- 1 110.036 0.48
  123.0073 C4HN3O2- 1 123.0074 -1.01
  136.0391 C5H4N4O- 1 136.0391 0.6
  137.0231 C5H3N3O2- 1 137.0231 0.1
  138.0311 C5H4N3O2- 1 138.0309 1.56
  180.0289 C6H4N4O3- 1 180.0289 0.24
  195.0524 C7H7N4O3- 1 195.0524 0.05
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  110.036 1923306.8 62
  123.0073 131802.6 4
  136.0391 774255.1 25
  137.0231 1788990.2 57
  138.0311 1180901.8 38
  180.0289 30885822 999
  195.0524 24540818 793
//