ACCESSION: MSBNK-Eawag-EQ01154505
RECORD_TITLE: 7-Methylxanthine; 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 11545

CH$NAME: 7-Methylxanthine
CH$NAME: 7-methyl-3H-purine-2,6-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₆N₄O₂
CH$EXACT_MASS: 166.0490754
CH$SMILES: CN1C=NC2=C1C(=O)NC(=O)N2
CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
CH$LINK: CHEBI 48991
CH$LINK: PUBCHEM CID:68374
CH$LINK: INCHIKEY PFWLFWPASULGAN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 61660

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-191
AC$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 1.422 min

MS$FOCUSED_ION: BASE_PEAK 256.9597
MS$FOCUSED_ION: PRECURSOR_M/Z 167.0564
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$SPLASH: splash10-00di-2900000000-21d1e4a3ba725d2d562a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  42.0338 C2H4N+ 1 42.0338 0.38
  55.029 C2H3N2+ 1 55.0291 -0.95
  56.013 C2H2NO+ 1 56.0131 -2.27
  67.029 C3H3N2+ 1 67.0291 -0.55
  69.0447 C3H5N2+ 1 69.0447 -0.85
  83.0241 C3H3N2O+ 1 83.024 1.7
  95.0239 C4H3N2O+ 1 95.024 -0.95
  96.0556 C4H6N3+ 1 96.0556 -0.19
  97.0397 C4H5N2O+ 1 97.0396 0.84
  124.0505 C5H6N3O+ 1 124.0505 -0.47
  149.0456 C6H5N4O+ 1 149.0458 -1.39
  150.0297 C6H4N3O2+ 1 150.0298 -0.51
  167.0562 C6H7N4O2+ 1 167.0564 -0.65
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  42.0338 297727.2 43
  55.029 640355.6 94
  56.013 38536 5
  67.029 258023.5 38
  69.0447 539518.4 79
  83.0241 74184.3 10
  95.0239 81559.7 12
  96.0556 546404.9 80
  97.0397 129623.6 19
  124.0505 6765068.5 999
  149.0456 101114.1 14
  150.0297 915198.7 135
  167.0562 840664.6 124
//