ACCESSION: MSBNK-Eawag-EQ363255
RECORD_TITLE: Theophyline; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-03k9-2900000000-ab88f9462f7fd47e2cdb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0146 C3HN2- 1 65.0145 0.74
  65.9986 C3NO- 1 65.9985 0.8
  66.0099 C2N3- 1 66.0098 1.2
  67.0176 C2HN3- 1 67.0176 0.36
  67.0302 C3H3N2- 1 67.0302 0.87
  68.0142 C3H2NO- 1 68.0142 0.04
  69.0095 C2HN2O- 1 69.0094 1.5
  79.0177 C3HN3- 1 79.0176 0.81
  80.0254 C3H2N3- 1 80.0254 -0.26
  85.0409 C3H5N2O- 1 85.0407 1.57
  92.0255 C4H2N3- 1 92.0254 0.75
  94.0411 C4H4N3- 1 94.0411 0.52
  95.0251 C4H3N2O- 1 95.0251 0.25
  107.0125 C4HN3O- 1 107.0125 0.18
  109.0282 C4H3N3O- 1 109.0282 0.64
  120.0204 C5H2N3O- 1 120.0203 0.54
  121.0283 C5H3N3O- 1 121.0282 0.99
  122.0361 C5H4N3O- 1 122.036 0.94
  123.0075 C4HN3O2- 1 123.0074 0.94
  123.0396 H5N5O3- 1 123.0398 -1.61
  124.0152 C4H2N3O2- 1 124.0152 -0.08
  135.0076 C5HN3O2- 1 135.0074 1
  135.0314 C5H3N4O- 1 135.0312 0.86
  136.0391 C5H4N4O- 1 136.0391 0.23
  140.0466 C5H6N3O2- 1 140.0466 0.57
  164.0342 C6H4N4O2- 1 164.034 1.13
  165.0309 C7H5N2O3- 1 165.0306 2.15
  179.0576 C7H7N4O2- 1 179.0574 0.84
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  65.0146 125352.4 2
  65.9986 5242837.5 84
  66.0099 755594.8 12
  67.0176 145929.9 2
  67.0302 1716002.2 27
  68.0142 206449.9 3
  69.0095 415725.4 6
  79.0177 8849138 142
  80.0254 289533.3 4
  85.0409 104923.1 1
  92.0255 1079551 17
  94.0411 18230824 294
  95.0251 151930.4 2
  107.0125 1695812.4 27
  109.0282 645335.3 10
  120.0204 922035.8 14
  121.0283 1185651.2 19
  122.0361 46087544 743
  123.0075 368296.2 5
  123.0396 176536 2
  124.0152 415149.8 6
  135.0076 13454762 217
  135.0314 8986062 144
  136.0391 2831939.2 45
  140.0466 605585.8 9
  164.0342 61938044 999
  165.0309 81413.1 1
  179.0576 13830247 223
//