ACCESSION: MSBNK-Eawag-EQ01150557
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-204
AC$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$SPLASH: splash10-016r-9300000000-09867f2335efb2bfd093
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.9985 CNO- 1 41.9985 -1.6
  55.03 C2H3N2- 1 55.0302 -2.55
  65.0145 C3HN2- 1 65.0145 0.11
  65.9985 C3NO- 1 65.9985 -0.45
  67.0302 C3H3N2- 1 67.0302 0.21
  69.0095 C2HN2O- 1 69.0094 1.23
  79.0176 C3HN3- 1 79.0176 -0.57
  92.0255 C4H2N3- 1 92.0254 0.38
  94.041 C4H4N3- 1 94.0411 -0.24
  107.0125 C4HN3O- 1 107.0125 0.24
  109.0282 C4H3N3O- 1 109.0282 0.19
  120.0204 C5H2N3O- 1 120.0203 0.43
  122.0359 C5H4N3O- 1 122.036 -0.42
  135.0075 C5HN3O2- 1 135.0074 0.74
  135.0312 C5H3N4O- 1 135.0312 -0.54
  164.0335 C6H4N4O2- 1 164.034 -2.7
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  41.9985 568907.5 87
  55.03 453104.8 69
  65.0145 152918.6 23
  65.9985 6520933.5 999
  67.0302 792173.9 121
  69.0095 297830.6 45
  79.0176 4724768.5 723
  92.0255 665615.9 101
  94.041 2183524.5 334
  107.0125 1827351.2 279
  109.0282 95013.7 14
  120.0204 141291.3 21
  122.0359 1548096.2 237
  135.0075 1181239.1 180
  135.0312 1560036.1 238
  164.0335 509575.5 78
//