ACCESSION: MSBNK-Eawag-EQ363204
RECORD_TITLE: Theophyline; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3632

CH$NAME: Theophyline
CH$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: 180.06473
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$LINK: CAS 111079-49-3
CH$LINK: CHEBI 28177
CH$LINK: KEGG C07130
CH$LINK: PUBCHEM CID:2153
CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2068
CH$LINK: COMPTOX DTXSID5021336

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 3.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 181.0717
MS$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 1.9.6

PK$SPLASH: splash10-00di-2900000000-90c98019c1e8f7da070b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0369 C3H4N2+ 1 68.0369 -0.58
  69.0448 C3H5N2+ 1 69.0447 0.51
  81.0448 C4H5N2+ 1 81.0447 0.68
  83.024 C3H3N2O+ 1 83.024 0.37
  93.0449 C5H5N2+ 1 93.0447 1.56
  94.0401 C4H4N3+ 1 94.04 1.77
  95.0241 C4H3N2O+ 1 95.024 1.38
  96.0557 C4H6N3+ 1 96.0556 0.59
  97.0397 C4H5N2O+ 1 97.0396 0.94
  108.0556 C5H6N3+ 1 108.0556 0.15
  109.0271 C4H3N3O+ 1 109.0271 0.7
  110.0714 C5H8N3+ 1 110.0713 0.97
  120.0559 C6H6N3+ 1 120.0556 1.97
  122.0349 C5H4N3O+ 1 122.0349 -0.23
  122.0589 C5H6N4+ 1 122.0587 1.74
  124.0507 C5H6N3O+ 1 124.0505 0.98
  137.0823 C6H9N4+ 1 137.0822 0.93
  140.0454 C5H6N3O2+ 1 140.0455 -0.38
  142.0613 C5H8N3O2+ 1 142.0611 1.25
  149.0459 C6H5N4O+ 1 149.0458 0.82
  166.0486 C6H6N4O2+ 1 166.0485 0.26
  167.0565 C6H7N4O2+ 1 167.0564 0.65
  181.0721 C7H9N4O2+ 1 181.072 0.71
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  68.0369 238480.9 1
  69.0448 18299846 92
  81.0448 299622.5 1
  83.024 2016835.8 10
  93.0449 451467.4 2
  94.0401 440496.2 2
  95.0241 441962.5 2
  96.0557 44315164 223
  97.0397 2033613.4 10
  108.0556 1056041.6 5
  109.0271 768002.4 3
  110.0714 754788.4 3
  120.0559 771511.3 3
  122.0349 265193.7 1
  122.0589 307997.3 1
  124.0507 197913152 999
  137.0823 2018534.2 10
  140.0454 274115.2 1
  142.0613 5366616.5 27
  149.0459 578752.9 2
  166.0486 211734.6 1
  167.0565 226353.6 1
  181.0721 55286060 279
//