ACCESSION: MSBNK-Eawag-EQ01150555
RECORD_TITLE: Theophylline; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-03k9-1900000000-d5e44a6627beea845980
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9985 C3NO- 1 65.9985 -0.22
  67.03 C3H3N2- 1 67.0302 -2.41
  79.0176 C3HN3- 1 79.0176 0.21
  94.0411 C4H4N3- 1 94.0411 -0.08
  107.0127 C4HN3O- 1 107.0125 1.52
  109.0284 C4H3N3O- 1 109.0282 2.15
  120.0205 C5H2N3O- 1 120.0203 1.45
  121.0284 C5H3N3O- 1 121.0282 2.28
  122.036 C5H4N3O- 1 122.036 0.27
  135.0075 C5HN3O2- 1 135.0074 0.86
  135.0309 C5H3N4O- 1 135.0312 -2.24
  136.0393 C5H4N4O- 1 136.0391 1.5
  164.034 C6H4N4O2- 1 164.034 0.09
  179.0574 C7H7N4O2- 1 179.0574 -0.42
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  65.9985 745927.6 55
  67.03 397804.4 29
  79.0176 1606514.6 119
  94.0411 2878317 213
  107.0127 641492.1 47
  109.0284 285300.7 21
  120.0205 166308.3 12
  121.0284 239500.9 17
  122.036 12317917 915
  135.0075 2626217 195
  135.0309 1230336.9 91
  136.0393 702732.1 52
  164.034 13444690 999
  179.0574 4198106.5 311
//