ACCESSION: MSBNK-Eawag-EQ01150607
RECORD_TITLE: 1-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 11506

CH$NAME: 1-Methylxanthine
CH$NAME: 1-methyl-3,7-dihydropurine-2,6-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₆N₄O₂
CH$EXACT_MASS: 166.0490754
CH$SMILES: CN1C(=O)C2=C(NC1=O)N=CN2
CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)
CH$LINK: CHEBI 68444
CH$LINK: PUBCHEM CID:80220
CH$LINK: INCHIKEY MVOYJPOZRLFTCP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 72464

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 1.738 min

MS$FOCUSED_ION: BASE_PEAK 167.0562
MS$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$SPLASH: splash10-0a4i-9200000000-a1c9e19e55dfb89847f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.029 C2H3N2+ 1 55.0291 -0.54
  56.0132 C2H2NO+ 1 56.0131 2.02
  67.029 C3H3N2+ 1 67.0291 -0.78
  81.0081 C3HN2O+ 1 81.0083 -2.49
  82.0399 C3H4N3+ 1 82.04 -0.34
  83.0239 C3H3N2O+ 1 83.024 -1.43
  110.0348 C4H4N3O+ 1 110.0349 -0.59
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  55.029 11716102 999
  56.0132 146133.9 12
  67.029 172228.3 14
  81.0081 469255.6 40
  82.0399 2723573.2 232
  83.0239 569216.8 48
  110.0348 4701944 400
//