MassBank Record: AU111402

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Theophyllin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU111402
RECORD_TITLE: Theophyllin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1114

CH$NAME: Theophyllin CH$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: 180.0647255 CH$SMILES: CN1C2=C(NC=N2)C(=O)N(C)C1=O CH$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$LINK: CAS 58-55-9 CH$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: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 3.929 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 181.0708 MS$FOCUSED_ION: PRECURSOR_M/Z 181.072 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0089-0900000000-969168f1d152f659888e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 120.0526 C6H6N3+ 1 120.0556 -24.88 124.0494 C5H6N3O+ 2 124.0505 -9.14 125.0526 C4[13]CH6N3O+ 1 125.0544 -14.58 126.0539 C4H6N4O+ 2 126.0536 2.58 137.0808 C6H9N4+ 1 137.0822 -9.84 142.0612 C5H8N3O2+ 1 142.0611 0.51 149.0447 C6H5N4O+ 1 149.0458 -7.32 163.0581 C7H7N4O+ 1 163.0614 -20.53 181.0707 C7H9N4O2+ 1 181.072 -7.05 182.0742 C6[13]CH9N4O2+ 1 182.0759 -9.43 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 120.0526 392 7 124.0494 39788 724 125.0526 2304 41 126.0539 352 6 137.0808 2580 46 142.0612 648 11 149.0447 480 8 163.0581 388 7 181.0707 54856 999 182.0742 5000 91 //