ACCESSION: MSBNK-Eawag-EQ363203
RECORD_TITLE: Theophyline; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0089-0900000000-dbb621bedc8cfcd20c79
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0447 C3H5N2+ 1 69.0447 -0.07
  83.024 C3H3N2O+ 1 83.024 0.37
  96.0557 C4H6N3+ 1 96.0556 0.48
  97.0397 C4H5N2O+ 1 97.0396 1.14
  108.0556 C5H6N3+ 1 108.0556 0.24
  109.0271 C4H3N3O+ 1 109.0271 -0.12
  110.0714 C5H8N3+ 1 110.0713 1.15
  120.0557 C6H6N3+ 1 120.0556 0.64
  124.0506 C5H6N3O+ 1 124.0505 0.82
  137.0823 C6H9N4+ 1 137.0822 0.86
  142.0613 C5H8N3O2+ 1 142.0611 1.11
  149.0461 C6H5N4O+ 1 149.0458 1.9
  181.0721 C7H9N4O2+ 1 181.072 0.38
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  69.0447 3564697.8 16
  83.024 234781.3 1
  96.0557 12843382 60
  97.0397 548996.8 2
  108.0556 548799.6 2
  109.0271 234267.1 1
  110.0714 767378.6 3
  120.0557 612430.2 2
  124.0506 170798576 804
  137.0823 2817528.5 13
  142.0613 3617535.5 17
  149.0461 298072.2 1
  181.0721 212002224 999
//