ACCESSION: MSBNK-Eawag-EQ01086208
RECORD_TITLE: Paraxanthine; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-014l-9000000000-2e0cffb3a3ab67123d3e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  42.0338 C2H4N+ 1 42.0338 -0.35
  54.0214 C2H2N2+ 1 54.0212 1.93
  54.0339 C3H4N+ 1 54.0338 1.6
  55.0291 C2H3N2+ 1 55.0291 -0.33
  56.0131 C2H2NO+ 1 56.0131 -0.03
  58.0288 C2H4NO+ 1 58.0287 0.29
  67.029 C3H3N2+ 1 67.0291 -0.44
  69.0447 C3H5N2+ 1 69.0447 0.03
  70.0288 C3H4NO+ 1 70.0287 0.5
  96.0558 C4H6N3+ 1 96.0556 1.64
  124.0506 C5H6N3O+ 1 124.0505 0.57
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  42.0338 7326157.5 999
  54.0214 546168.5 74
  54.0339 554864.8 75
  55.0291 4085701.2 557
  56.0131 325671 44
  58.0288 363664.2 49
  67.029 6982055.5 952
  69.0447 5439524.5 741
  70.0288 377921.1 51
  96.0558 328399.5 44
  124.0506 532888.6 72
//