ACCESSION: MSBNK-Eawag-EQ363254
RECORD_TITLE: Theophyline; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE
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 3.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 179.0573
MS$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 1.9.6

PK$SPLASH: splash10-03mi-0900000000-2a03f291514704faa75f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9986 C3NO- 1 65.9985 0.35
  66.0098 C2N3- 1 66.0098 0.45
  67.0302 C3H3N2- 1 67.0302 0.87
  68.0143 C3H2NO- 1 68.0142 1.66
  79.0177 C3HN3- 1 79.0176 0.69
  80.0255 C3H2N3- 1 80.0254 0.37
  92.0254 C4H2N3- 1 92.0254 0.1
  94.0411 C4H4N3- 1 94.0411 0.52
  107.0124 C4HN3O- 1 107.0125 -1.03
  109.0283 C4H3N3O- 1 109.0282 1.1
  120.0205 C5H2N3O- 1 120.0203 1.37
  121.0283 C5H3N3O- 1 121.0282 0.82
  122.0361 C5H4N3O- 1 122.036 0.94
  123.0395 H5N5O3- 1 123.0398 -2.26
  124.0153 C4H2N3O2- 1 124.0152 0.16
  135.0076 C5HN3O2- 1 135.0074 0.93
  135.0314 C5H3N4O- 1 135.0312 0.86
  136.0391 C5H4N4O- 1 136.0391 0.37
  140.0466 C5H6N3O2- 1 140.0466 0.64
  164.0342 C6H4N4O2- 1 164.034 1.13
  165.0309 C7H5N2O3- 1 165.0306 2.03
  179.0576 C7H7N4O2- 1 179.0574 0.84
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  65.9986 1116076.8 12
  66.0098 122502.3 1
  67.0302 560272.9 6
  68.0143 122277.5 1
  79.0177 2383446.5 26
  80.0255 191340.4 2
  92.0254 261270.8 2
  94.0411 7797635.5 87
  107.0124 383638.2 4
  109.0283 304913.1 3
  120.0205 406102.9 4
  121.0283 719928.9 8
  122.0361 49439308 557
  123.0395 168119.5 1
  124.0153 158763.8 1
  135.0076 4764453 53
  135.0314 2456890.2 27
  136.0391 1651463.8 18
  140.0466 1511661.4 17
  164.0342 88600288 999
  165.0309 104007.6 1
  179.0576 60872856 686
//