MassBank Record: RP012203



 Theobromine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP012203
RECORD_TITLE: Theobromine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.22
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 122

CH$NAME: Theobromine CH$NAME: 3,7-dimethylpurine-2,6-dione CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C7H8N4O2 CH$EXACT_MASS: 180.0647 CH$SMILES: CN1C=NC2=C1C(=O)NC(=O)N2C CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) CH$LINK: CAS 83-67-0 CH$LINK: CHEBI 28946 CH$LINK: KEGG C07480 CH$LINK: PUBCHEM CID:5429 CH$LINK: INCHIKEY YAPQBXQYLJRXSA-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5236
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics 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 40 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 1.550 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 181.0717 MS$FOCUSED_ION: PRECURSOR_M/Z 181.072 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-001i-9400000000-7873d5aa6298c51e034c PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 54.0214 56 27 70.0286 110 54 79.0287 222 110 80.0133 70 34 81.0444 278 138 82.0291 70 34 82.0518 178 88 83.06 2000 999 85.0389 492 245 93.0324 158 78 94.038 130 64 95.0237 114 56 95.0483 194 96 96.0551 62 30 108.0559 310 154 110.0706 408 203 122.0588 372 185 123.0423 320 159 124.0457 44 21 138.0646 222 110 148.0383 114 56 154.0619 58 28 163.0622 172 85 167.0568 50 24 //