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MassBank Record: MSBNK-Eawag-EQ363259

Theophyline; LC-ESI-QFT; MS2; CE: 180; R=35000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ363259
RECORD_TITLE: Theophyline; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-014i-9000000000-ae6306e2b4613a843262
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -0.45
  55.0302 C2H3N2- 1 55.0302 -0.03
  64.0068 C3N2- 1 64.0067 1.15
  65.0146 C3HN2- 1 65.0145 1.21
  65.9986 C3NO- 1 65.9985 1.1
  67.0302 C3H3N2- 1 67.0302 1.17
  68.0143 C3H2NO- 1 68.0142 1.22
  69.0095 C2HN2O- 1 69.0094 1.5
  79.0177 C3HN3- 1 79.0176 0.69
  80.0255 C3H2N3- 1 80.0254 1.12
  82.0173 C3H2N2O- 1 82.0173 0.59
  92.0255 C4H2N3- 1 92.0254 0.86
  93.0096 C4HN2O- 1 93.0094 1.55
  94.0411 C4H4N3- 1 94.0411 0.1
  107.0126 C4HN3O- 1 107.0125 0.47
  108.0204 C4H2N3O- 1 108.0203 1.06
  120.0203 C5H2N3O- 1 120.0203 -0.04
  126.0311 C4H4N3O2- 1 126.0309 1.83
  135.0313 C5H3N4O- 1 135.0312 0.63
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  50.0036 260336.1 27
  55.0302 1516302 158
  64.0068 540469.9 56
  65.0146 2211212.2 230
  65.9986 9564350 999
  67.0302 1076141.4 112
  68.0143 23009.2 2
  69.0095 199479.3 20
  79.0177 1042814 108
  80.0255 19248.2 2
  82.0173 30709.8 3
  92.0255 1102358.1 115
  93.0096 78767.4 8
  94.0411 289042.4 30
  107.0126 35841.8 3
  108.0204 287515.2 30
  120.0203 25524.2 2
  126.0311 75885.4 7
  135.0313 274818.4 28
//

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