MassBank Record: AU111403

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Theophyllin; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU111403
RECORD_TITLE: Theophyllin; LC-ESI-QTOF; MS2; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 3.877 min AC$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$SPLASH: splash10-00di-0900000000-44f368d6312e75554850 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 124.0491 C5H6N3O+ 2 124.0505 -11.19 125.0527 C4[13]CH6N3O+ 1 125.0544 -13.76 137.0808 C6H9N4+ 1 137.0822 -10.21 142.0595 C5H8N3O2+ 1 142.0611 -11.61 149.0451 C6H5N4O+ 1 149.0458 -4.31 181.0702 C7H9N4O2+ 1 181.072 -10.05 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 124.0491 14584 999 125.0527 1204 82 137.0808 492 33 142.0595 312 21 149.0451 376 25 181.0702 3144 215 //