ACCESSION: MSBNK-BGC_Munich-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$LINK: CHEMSPIDER 5236
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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
//