ACCESSION: MSBNK-Eawag-EQ363256
RECORD_TITLE: Theophyline; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-02il-5900000000-10615507746dde65941c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0301 C2H3N2- 1 55.0302 -1.3
  65.0145 C3HN2- 1 65.0145 0.44
  65.9986 C3NO- 1 65.9985 0.95
  66.0098 C2N3- 1 66.0098 0.75
  67.0176 C2HN3- 1 67.0176 0.66
  67.0302 C3H3N2- 1 67.0302 0.87
  68.0143 C3H2NO- 1 68.0142 1.51
  69.0095 C2HN2O- 1 69.0094 1.07
  79.0177 C3HN3- 1 79.0176 0.81
  80.0255 C3H2N3- 1 80.0254 0.49
  82.0173 C3H2N2O- 1 82.0173 0.59
  85.0408 C3H5N2O- 1 85.0407 0.75
  92.0255 C4H2N3- 1 92.0254 0.64
  94.0411 C4H4N3- 1 94.0411 0.52
  95.025 C4H3N2O- 1 95.0251 -0.59
  107.0126 C4HN3O- 1 107.0125 0.47
  108.0204 C4H2N3O- 1 108.0203 0.51
  109.0282 C4H3N3O- 1 109.0282 0.55
  112.0515 C4H6N3O- 1 112.0516 -1.57
  120.0204 C5H2N3O- 1 120.0203 0.96
  121.0282 C5H3N3O- 1 121.0282 0.49
  122.0361 C5H4N3O- 1 122.036 1.1
  123.0075 C4HN3O2- 1 123.0074 1.02
  123.0395 H5N5O3- 1 123.0398 -2.42
  124.0152 C4H2N3O2- 1 124.0152 -0.08
  135.0076 C5HN3O2- 1 135.0074 1.15
  135.0314 C5H3N4O- 1 135.0312 0.86
  136.0391 C5H4N4O- 1 136.0391 0.23
  140.0466 C5H6N3O2- 1 140.0466 0.43
  163.0264 C6H3N4O2- 1 163.0261 1.48
  164.0342 C6H4N4O2- 1 164.034 1.44
  179.0576 C7H7N4O2- 1 179.0574 0.95
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  55.0301 231102.9 9
  65.0145 307786.2 12
  65.9986 12354584 484
  66.0098 1548703.1 60
  67.0176 152918.5 5
  67.0302 2803158.2 109
  68.0143 226732 8
  69.0095 1477330.6 57
  79.0177 15587779 610
  80.0255 277569.3 10
  82.0173 38009 1
  85.0408 49456 1
  92.0255 2330417 91
  94.0411 18669836 731
  95.025 282531.2 11
  107.0126 3067155.2 120
  108.0204 42084.1 1
  109.0282 811191 31
  112.0515 27057.8 1
  120.0204 1325367 51
  121.0282 888592 34
  122.0361 25488188 999
  123.0075 782958.2 30
  123.0395 47791.6 1
  124.0152 401601.8 15
  135.0076 14776325 579
  135.0314 11919304 467
  136.0391 1928151 75
  140.0466 152086 5
  163.0264 31618.3 1
  164.0342 25016766 980
  179.0576 2231758.8 87
//