ACCESSION: MSBNK-Eawag-EQ01086207
RECORD_TITLE: Paraxanthine; 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 10862

CH$NAME: Paraxanthine
CH$NAME: 1,7-dimethyl-3H-purine-2,6-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₈N₄O₂
CH$EXACT_MASS: 180.0647255
CH$SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2)C
CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
CH$LINK: CHEBI 25858
CH$LINK: PUBCHEM CID:4687
CH$LINK: INCHIKEY QUNWUDVFRNGTCO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4525

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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-206
AC$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 2.483 min

MS$FOCUSED_ION: BASE_PEAK 181.0718
MS$FOCUSED_ION: PRECURSOR_M/Z 181.072
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$SPLASH: splash10-014i-9100000000-0c8806153ac9e7bdcc96
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  42.0338 C2H4N+ 1 42.0338 -0.44
  54.0339 C3H4N+ 1 54.0338 0.96
  55.0291 C2H3N2+ 1 55.0291 -0.26
  56.0132 C2H2NO+ 1 56.0131 1.27
  67.029 C3H3N2+ 1 67.0291 -0.55
  69.0447 C3H5N2+ 1 69.0447 -0.41
  70.0288 C3H4NO+ 1 70.0287 0.72
  96.0555 C4H6N3+ 1 96.0556 -0.98
  97.0396 C4H5N2O+ 1 97.0396 -0.66
  124.0505 C5H6N3O+ 1 124.0505 -0.1
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  42.0338 7586973 641
  54.0339 742552.7 62
  55.0291 8977484 758
  56.0132 251846.4 21
  67.029 8926211 754
  69.0447 11817152 999
  70.0288 679749.5 57
  96.0555 1846423.9 156
  97.0396 337942.8 28
  124.0505 5391666 455
//