ACCESSION: MSBNK-Eawag-EQ01150955
RECORD_TITLE: 1,3,7-Trimethyluric acid; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-000i-0900000000-75a2db04eeb4c79cef4c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.0016 C3N2O- 1 80.0016 -0.64
  94.0048 C3N3O- 1 94.0047 1.15
  121.9997 C4N3O2- 1 121.9996 0.97
  124.0516 C5H6N3O- 1 124.0516 -0.25
  137.0231 C5H3N3O2- 1 137.0231 -0.01
  152.0467 C6H6N3O2- 1 152.0466 0.75
  165.0421 C6H5N4O2- 1 165.0418 2.05
  179.021 C6H3N4O3- 1 179.0211 -0.11
  193.0366 C7H5N4O3- 1 193.0367 -0.37
  194.0445 C7H6N4O3- 1 194.0445 -0.28
  209.0682 C8H9N4O3- 1 209.068 0.68
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  80.0016 421881 22
  94.0048 583567.7 31
  121.9997 526323.3 28
  124.0516 5678288 305
  137.0231 18570090 999
  152.0467 317306.1 17
  165.0421 255675.2 13
  179.021 2168531.8 116
  193.0366 499088.6 26
  194.0445 6552024.5 352
  209.0682 918983.3 49
//