ACCESSION: MSBNK-Eawag-EQ01154506
RECORD_TITLE: 7-Methylxanthine; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00di-9800000000-b78e9af787da9dde6009
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  42.0338 C2H4N+ 1 42.0338 -1.08
  54.0337 C3H4N+ 1 54.0338 -2.78
  55.029 C2H3N2+ 1 55.0291 -0.89
  56.013 C2H2NO+ 1 56.0131 -2.48
  67.029 C3H3N2+ 1 67.0291 -1.46
  69.0447 C3H5N2+ 1 69.0447 -0.96
  70.0287 C3H4NO+ 1 70.0287 -0.7
  83.0239 C3H3N2O+ 1 83.024 -1.24
  95.0238 C4H3N2O+ 1 95.024 -2.16
  96.0555 C4H6N3+ 1 96.0556 -1.14
  97.0396 C4H5N2O+ 1 97.0396 0.05
  124.0504 C5H6N3O+ 1 124.0505 -0.72
  149.0461 C6H5N4O+ 1 149.0458 2.2
  150.0298 C6H4N3O2+ 1 150.0298 -0.1
  167.0561 C6H7N4O2+ 1 167.0564 -1.57
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  42.0338 648532.9 168
  54.0337 42415.3 11
  55.029 1123290.8 291
  56.013 128456.8 33
  67.029 602908.2 156
  69.0447 1153177.4 299
  70.0287 57953.1 15
  83.0239 74063.9 19
  95.0238 99502.4 25
  96.0555 657908.8 170
  97.0396 133652.5 34
  124.0504 3847547 999
  149.0461 81817.2 21
  150.0298 515788 133
  167.0561 134561.2 34
//