ACCESSION: MSBNK-Eawag-EQ01150954
RECORD_TITLE: 1,3,7-Trimethyluric acid; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-000f-0910000000-fb35e5672ec7b7097674
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  94.0049 C3N3O- 1 94.0047 2.36
  124.0516 C5H6N3O- 1 124.0516 -0.5
  137.023 C5H3N3O2- 1 137.0231 -0.34
  152.0465 C6H6N3O2- 1 152.0466 -0.45
  179.0209 C6H3N4O3- 1 179.0211 -1.05
  193.0364 C7H5N4O3- 1 193.0367 -1.55
  194.0445 C7H6N4O3- 1 194.0445 -0.43
  209.0679 C8H9N4O3- 1 209.068 -0.56
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  94.0049 180283.2 9
  124.0516 7804301 393
  137.023 15001587 756
  152.0465 961368.7 48
  179.0209 1776900.4 89
  193.0364 315228.1 15
  194.0445 19817498 999
  209.0679 7399141.5 372
//