ACCESSION: MSBNK-Eawag-EQ01150507
RECORD_TITLE: Theophylline; 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 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 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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-206
AC$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 2.618 min

MS$FOCUSED_ION: BASE_PEAK 181.0718
MS$FOCUSED_ION: PRECURSOR_M/Z 181.072
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$SPLASH: splash10-014l-9100000000-6603f33bb1cb1bf287f0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  42.0338 C2H4N+ 1 42.0338 -0.89
  54.0213 C2H2N2+ 1 54.0212 1.23
  55.029 C2H3N2+ 1 55.0291 -1.09
  67.0293 C3H3N2+ 1 67.0291 2.98
  68.037 C3H4N2+ 1 68.0369 0.87
  69.0447 C3H5N2+ 1 69.0447 -0.52
  81.0448 C4H5N2+ 1 81.0447 1.08
  83.024 C3H3N2O+ 1 83.024 0.14
  95.0241 C4H3N2O+ 1 95.024 1.46
  96.0556 C4H6N3+ 1 96.0556 -0.59
  109.027 C4H3N3O+ 1 109.0271 -0.48
  124.0505 C5H6N3O+ 1 124.0505 -0.23
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  42.0338 9936616 981
  54.0213 380637.2 37
  55.029 436304.8 43
  67.0293 648753.8 64
  68.037 316565.8 31
  69.0447 10112713 999
  81.0448 240606.5 23
  83.024 271536.3 26
  95.0241 375408.4 37
  96.0556 2225790.2 219
  109.027 1522925.1 150
  124.0505 1413872.4 139
//