ACCESSION: MSBNK-Eawag-EQ01150903
RECORD_TITLE: 1,3,7-Trimethyluric 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 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-236
AC$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 2.602 min

MS$FOCUSED_ION: BASE_PEAK 211.0825
MS$FOCUSED_ION: PRECURSOR_M/Z 211.0826
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$SPLASH: splash10-03di-0690000000-dec0865e9c7e211b1e89
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0446 C3H5N2+ 1 69.0447 -1.74
  83.0604 C4H7N2+ 1 83.0604 0.22
  85.0397 C3H5N2O+ 1 85.0396 1.1
  110.0713 C5H8N3+ 1 110.0713 0.3
  111.0551 C5H7N2O+ 1 111.0553 -1.41
  124.0868 C6H10N3+ 1 124.0869 -1.03
  126.0661 C5H8N3O+ 1 126.0662 -0.48
  139.0379 C5H5N3O2+ 1 139.0376 2.04
  152.0692 C6H8N4O+ 1 152.0693 -0.51
  154.0611 C6H8N3O2+ 1 154.0611 -0.24
  167.093 C7H11N4O+ 1 167.0927 1.39
  169.0724 C6H9N4O2+ 1 169.072 2.18
  183.0873 C7H11N4O2+ 1 183.0877 -2
  196.0591 C7H8N4O3+ 1 196.0591 -0.06
  211.0826 C8H11N4O3+ 1 211.0826 0.04
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  69.0446 111327.1 5
  83.0604 714013.8 34
  85.0397 221714.2 10
  110.0713 97515.8 4
  111.0551 141037.3 6
  124.0868 242299.5 11
  126.0661 3252253.2 159
  139.0379 177158.9 8
  152.0692 142134.6 6
  154.0611 6807702.5 333
  167.093 425871.7 20
  169.0724 189003.5 9
  183.0873 199768.6 9
  196.0591 4085268 199
  211.0826 20413768 999
//