MassBank Record: RP012202



 Theobromine; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP012202
RECORD_TITLE: Theobromine; LC-ESI-QTOF; MS2; CE: 20; 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 20 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-0900000000-7ca1339965c6b7118786 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 68.0341 40 1 72.0443 102 3 79.0294 78 2 82.0502 44 1 83.0244 94 3 83.0599 682 24 85.0389 56 2 86.0478 40 1 96.0552 160 5 108.0548 546 19 109.039 96 3 110.0709 1808 65 111.0754 122 4 113.0345 152 5 113.9937 38 1 115.0509 44 1 120.0456 60 2 121.0464 106 3 122.0568 172 6 123.0414 66 2 125.079 50 1 129.0433 76 2 132.0024 54 1 135.0655 270 9 136.0703 82 2 137.0814 582 20 138.0655 3580 129 139.0607 68 2 139.0695 150 5 156.0758 96 3 163.0614 1706 61 164.0213 40 1 164.0641 168 6 166.0477 42 1 172.0691 76 2 174.0511 46 1 181.0716 27700 999 183.0763 186 6 //