ACCESSION: MSBNK-Eawag-EQ01154507
RECORD_TITLE: 7-Methylxanthine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-066r-9100000000-0f507c072f8f93157aa4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  42.0338 C2H4N+ 1 42.0338 -1.26
  54.0339 C3H4N+ 1 54.0338 0.61
  55.029 C2H3N2+ 1 55.0291 -0.54
  56.0131 C2H2NO+ 1 56.0131 0.72
  67.029 C3H3N2+ 1 67.0291 -0.55
  69.0447 C3H5N2+ 1 69.0447 -0.63
  70.0289 C3H4NO+ 1 70.0287 1.7
  95.0241 C4H3N2O+ 1 95.024 1.38
  96.0555 C4H6N3+ 1 96.0556 -1.7
  97.0396 C4H5N2O+ 1 97.0396 -0.26
  124.0505 C5H6N3O+ 1 124.0505 -0.23
  150.0295 C6H4N3O2+ 1 150.0298 -1.83
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  42.0338 1067552.6 745
  54.0339 108438.2 75
  55.029 1074245.5 749
  56.0131 230226.7 160
  67.029 1143509.5 798
  69.0447 1431214.1 999
  70.0289 117162.9 81
  95.0241 100920.2 70
  96.0555 205987.9 143
  97.0396 55856.6 38
  124.0505 654389.8 456
  150.0295 71313.2 49
//