ACCESSION: MSBNK-Eawag-EQ01150956
RECORD_TITLE: 1,3,7-Trimethyluric acid; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-000i-0900000000-d879e8bd26148693a947
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0302 C2H3N2- 1 55.0302 0.15
  80.0016 C3N2O- 1 80.0016 0.21
  94.0048 C3N3O- 1 94.0047 1.47
  108.0203 C4H2N3O- 1 108.0203 0.04
  121.9997 C4N3O2- 1 121.9996 0.91
  124.0516 C5H6N3O- 1 124.0516 -0.19
  137.0231 C5H3N3O2- 1 137.0231 0.21
  165.0414 C6H5N4O2- 1 165.0418 -2.67
  179.0211 C6H3N4O3- 1 179.0211 -0.03
  193.0371 C7H5N4O3- 1 193.0367 1.93
  194.0443 C7H6N4O3- 1 194.0445 -1.45
  209.0677 C8H9N4O3- 1 209.068 -1.29
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  55.0302 269080.7 19
  80.0016 720395.5 52
  94.0048 1112053.1 80
  108.0203 151979 11
  121.9997 1210921.6 88
  124.0516 2854519 207
  137.0231 13716412 999
  165.0414 258966.5 18
  179.0211 1760085.8 128
  193.0371 423445.7 30
  194.0443 1429292.1 104
  209.0677 117413.4 8
//