ACCESSION: MSBNK-Eawag-EQ01150957
RECORD_TITLE: 1,3,7-Trimethyluric acid; LC-ESI-QFT; MS2; CE: 120%; 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 11509

CH$NAME: 1,3,7-Trimethyluric acid
CH$NAME: 1,3,7-trimethyl-9H-purine-2,6,8-trione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₀N₄O₃
CH$EXACT_MASS: 210.0752902
CH$SMILES: CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C
CH$IUPAC: InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)
CH$LINK: CHEBI 691622
CH$LINK: PUBCHEM CID:79437
CH$LINK: INCHIKEY BYXCFUMGEBZDDI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 71754

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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-234
AC$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 2.613 min

MS$FOCUSED_ION: BASE_PEAK 209.0679
MS$FOCUSED_ION: PRECURSOR_M/Z 209.068
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$SPLASH: splash10-000i-3900000000-b1c3481829b9dcaff88a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0302 C2H3N2- 1 55.0302 0.84
  80.0016 C3N2O- 1 80.0016 0.21
  94.0044 C3N3O- 1 94.0047 -2.51
  108.0203 C4H2N3O- 1 108.0203 0.11
  121.9996 C4N3O2- 1 121.9996 -0.28
  124.0519 C5H6N3O- 1 124.0516 1.9
  137.0231 C5H3N3O2- 1 137.0231 -0.01
  179.0212 C6H3N4O3- 1 179.0211 0.48
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  55.0302 613263.3 292
  80.0016 361227.1 172
  94.0044 448183.6 213
  108.0203 166386.3 79
  121.9996 733729.7 349
  124.0519 159677.6 76
  137.0231 2094924.8 999
  179.0212 266169.9 126
//