ACCESSION: MSBNK-Eawag-EQ01150556
RECORD_TITLE: Theophylline; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-022l-4900000000-4a0a1f3b0b717185184a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.9986 CNO- 1 41.9985 2.67
  65.9985 C3NO- 1 65.9985 0.12
  67.0301 C3H3N2- 1 67.0302 -0.48
  79.0176 C3HN3- 1 79.0176 -0.18
  92.0255 C4H2N3- 1 92.0254 1.13
  94.041 C4H4N3- 1 94.0411 -0.24
  107.0124 C4HN3O- 1 107.0125 -0.69
  109.0281 C4H3N3O- 1 109.0282 -0.79
  120.0202 C5H2N3O- 1 120.0203 -1.22
  121.0282 C5H3N3O- 1 121.0282 0.7
  122.036 C5H4N3O- 1 122.036 0.21
  135.0076 C5HN3O2- 1 135.0074 0.97
  135.0311 C5H3N4O- 1 135.0312 -1.22
  136.0394 C5H4N4O- 1 136.0391 2.73
  164.034 C6H4N4O2- 1 164.034 -0.01
  179.0573 C7H7N4O2- 1 179.0574 -0.84
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  41.9986 150863.4 18
  65.9985 2907765 352
  67.0301 735063.6 89
  79.0176 3586081.5 434
  92.0255 371322.1 44
  94.041 4462786 540
  107.0124 1842202.8 223
  109.0281 424904.6 51
  120.0202 226963.2 27
  121.0282 292137.4 35
  122.036 8250221 999
  135.0076 3780370.8 457
  135.0311 2093159.2 253
  136.0394 595482.1 72
  164.034 6797336.5 823
  179.0573 643624.9 77
//