ACCESSION: MSBNK-Eawag-EQ01150558
RECORD_TITLE: Theophylline; 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 11505

CH$NAME: Theophylline
CH$NAME: 1,3-dimethyl-7H-purine-2,6-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₈N₄O₂
CH$EXACT_MASS: 180.0647255
CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2
CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
CH$LINK: CHEBI 28177
CH$LINK: PUBCHEM CID:2153
CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2068

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-204
AC$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 2.608 min

MS$FOCUSED_ION: BASE_PEAK 179.0574
MS$FOCUSED_ION: PRECURSOR_M/Z 179.0574
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$SPLASH: splash10-014i-9000000000-4ddc268e889f6050e789
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.9985 CNO- 1 41.9985 -1.06
  55.03 C2H3N2- 1 55.0302 -2.35
  65.0146 C3HN2- 1 65.0145 0.58
  65.9985 C3NO- 1 65.9985 -0.68
  67.0299 C3H3N2- 1 67.0302 -3.44
  69.0095 C2HN2O- 1 69.0094 0.24
  79.0176 C3HN3- 1 79.0176 -0.47
  92.0254 C4H2N3- 1 92.0254 -0.61
  94.041 C4H4N3- 1 94.0411 -1.22
  107.0125 C4HN3O- 1 107.0125 -0.54
  135.0312 C5H3N4O- 1 135.0312 -0.43
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  41.9985 988818.9 159
  55.03 850213.8 137
  65.0146 328650.7 52
  65.9985 6198958.5 999
  67.0299 584951.1 94
  69.0095 249177.5 40
  79.0176 2230088.8 359
  92.0254 477698 76
  94.041 658171.9 106
  107.0125 540629.2 87
  135.0312 398017.6 64
//