ACCESSION: MSBNK-Eawag-EQ363258
RECORD_TITLE: Theophyline; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-014i-9100000000-0cbbbe667a26bdb5e69c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 0.35
  55.0302 C2H3N2- 1 55.0302 0.15
  64.0067 C3N2- 1 64.0067 0.68
  65.0146 C3HN2- 1 65.0145 1.21
  65.9986 C3NO- 1 65.9985 1.1
  67.0302 C3H3N2- 1 67.0302 1.02
  68.0142 C3H2NO- 1 68.0142 0.04
  69.0095 C2HN2O- 1 69.0094 1.5
  79.0177 C3HN3- 1 79.0176 0.94
  81.0333 C3H3N3- 1 81.0332 1.04
  92.0255 C4H2N3- 1 92.0254 0.97
  93.0094 C4HN2O- 1 93.0094 -0.5
  94.0411 C4H4N3- 1 94.0411 0.52
  95.0252 C4H3N2O- 1 95.0251 1.3
  107.0126 C4HN3O- 1 107.0125 0.75
  108.0204 C4H2N3O- 1 108.0203 0.78
  109.0283 C4H3N3O- 1 109.0282 1.28
  120.0206 C5H2N3O- 1 120.0203 1.96
  122.0361 C5H4N3O- 1 122.036 0.86
  123.0076 C4HN3O2- 1 123.0074 1.26
  126.0311 C4H4N3O2- 1 126.0309 1.51
  135.0076 C5HN3O2- 1 135.0074 1
  135.0314 C5H3N4O- 1 135.0312 1.08
  164.0342 C6H4N4O2- 1 164.034 1.32
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  50.0036 200965.9 11
  55.0302 1949145.5 107
  64.0067 351746.8 19
  65.0146 2111595.2 116
  65.9986 18100450 999
  67.0302 2069179.2 114
  68.0142 48121.4 2
  69.0095 1243665 68
  79.0177 5699694.5 314
  81.0333 43423.4 2
  92.0255 3215245 177
  93.0094 87121 4
  94.0411 1846441.2 101
  95.0252 45377.4 2
  107.0126 458338.4 25
  108.0204 692382.3 38
  109.0283 24529.6 1
  120.0206 171600 9
  122.0361 249617 13
  123.0076 180960.1 9
  126.0311 198544.3 10
  135.0076 307368.8 16
  135.0314 1981814.1 109
  164.0342 37336.8 2
//