ACCESSION: MSBNK-BGC_Munich-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$LINK: CHEMSPIDER 5236
CH$LINK: COMPTOX DTXSID9026132

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
//