ACCESSION: MSBNK-Eawag-EQ363257
RECORD_TITLE: Theophyline; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-016r-9300000000-23b6aaf5dc6055695076
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0035 C3N- 1 50.0036 -3.05
  55.0302 C2H3N2- 1 55.0302 -0.21
  64.0068 C3N2- 1 64.0067 1.3
  65.0146 C3HN2- 1 65.0145 0.9
  65.9986 C3NO- 1 65.9985 1.1
  66.0098 C2N3- 1 66.0098 0.6
  67.0302 C3H3N2- 1 67.0302 1.02
  68.0142 C3H2NO- 1 68.0142 0.48
  69.0095 C2HN2O- 1 69.0094 1.21
  79.0177 C3HN3- 1 79.0176 0.81
  80.0255 C3H2N3- 1 80.0254 0.99
  81.0333 C3H3N3- 1 81.0332 1.29
  92.0255 C4H2N3- 1 92.0254 0.75
  94.0411 C4H4N3- 1 94.0411 0.52
  95.0251 C4H3N2O- 1 95.0251 0.57
  107.0126 C4HN3O- 1 107.0125 0.65
  108.0204 C4H2N3O- 1 108.0203 0.23
  109.0281 C4H3N3O- 1 109.0282 -0.09
  120.0204 C5H2N3O- 1 120.0203 0.79
  121.0283 C5H3N3O- 1 121.0282 0.99
  122.0361 C5H4N3O- 1 122.036 1.02
  123.0076 C4HN3O2- 1 123.0074 1.18
  124.0154 C4H2N3O2- 1 124.0152 1.13
  126.0308 C4H4N3O2- 1 126.0309 -0.48
  135.0076 C5HN3O2- 1 135.0074 0.93
  135.0314 C5H3N4O- 1 135.0312 0.86
  136.0391 C5H4N4O- 1 136.0391 0.15
  164.0342 C6H4N4O2- 1 164.034 1.32
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  50.0035 28098.8 1
  55.0302 1150362.4 49
  64.0068 185540.3 7
  65.0146 1224773.2 52
  65.9986 23248424 999
  66.0098 1316275.4 56
  67.0302 3330994 143
  68.0142 153000.6 6
  69.0095 3097049.5 133
  79.0177 16149368 693
  80.0255 87998.2 3
  81.0333 117549.4 5
  92.0255 4729669 203
  94.0411 8996368 386
  95.0251 197404 8
  107.0126 2576526 110
  108.0204 762470.3 32
  109.0281 349481.8 15
  120.0204 746842.2 32
  121.0283 193180.4 8
  122.0361 3817391 164
  123.0076 630137.9 27
  124.0154 86784.1 3
  126.0308 110383.9 4
  135.0076 3946511 169
  135.0314 8007898.5 344
  136.0391 281694.2 12
  164.0342 1836324.9 78
//