MassBank Record: SM815601



 Theophylline; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM815601
RECORD_TITLE: Theophylline; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8156

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(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$LINK: CHEMSPIDER 2068
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 2.237 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 114.0912 MS$FOCUSED_ION: PRECURSOR_M/Z 181.072 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-001i-0900000000-cc9a16a03fd1ddcf16ce PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 69.0448 C3H5N2+ 1 69.0447 0.59 83.0239 C3H3N2O+ 1 83.024 -1.52 93.0698 C7H9+ 1 93.0699 -1.1 96.0556 C4H6N3+ 1 96.0556 -0.44 97.0397 C4H5N2O+ 1 97.0396 0.16 108.0556 C5H6N3+ 1 108.0556 0.06 110.0714 C5H8N3+ 1 110.0713 0.98 124.0505 C5H6N3O+ 1 124.0505 -0.29 137.0821 C6H9N4+ 1 137.0822 -0.45 142.061 C5H8N3O2+ 1 142.0611 -0.44 181.0719 C7H9N4O2+ 1 181.072 -0.7 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 69.0448 186527.9 18 83.0239 20285.4 2 93.0698 14200.1 1 96.0556 424456.1 43 97.0397 13396.4 1 108.0556 11969.2 1 110.0714 20593.4 2 124.0505 3720077.5 377 137.0821 71987.5 7 142.061 184565.6 18 181.0719 9844533 999 //